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

International Nuclear Information System (INIS)

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

Variational calculation for the ground state of 12C

International Nuclear Information System (INIS)

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

Accurate calculations of bound rovibrational states for argon trimer

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

Calculation of propellant gas pressure by simple extended corresponding state principle

Directory of Open Access Journals (Sweden)

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.

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

International Nuclear Information System (INIS)

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

Autoionizing states of atoms calculated using generalized sturmians

DEFF Research Database (Denmark)

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...

Calculations of core-excited states in Li

International Nuclear Information System (INIS)

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.)

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

African Journals Online (AJOL)

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, ...

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

R-matrix calculations for few-quark bound states

International Nuclear Information System (INIS)

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.)

Self-interaction corrected density functional calculations of molecular Rydberg states

International Nuclear Information System (INIS)

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

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

Directory of Open Access Journals (Sweden)

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.

Hubbard U calculations for gap states in dilute magnetic semiconductors.

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

MARS input data for steady-state calculation of ATLAS

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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)

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

Learning Approach on the Ground State Energy Calculation of Helium Atom

International Nuclear Information System (INIS)

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.

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

On calculations of the ground state energy in quantum mechanics

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

Numericware i: Identical by State Matrix Calculator

Directory of Open Access Journals (Sweden)

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 .

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

International Nuclear Information System (INIS)

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

Spurious states in boson calculations - spectre of reality

Energy Technology Data Exchange (ETDEWEB)

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.)

Spurious states in boson calculations - spectre of reality?

International Nuclear Information System (INIS)

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.)

Multi-Center Electronic Structure Calculations for Plasma Equation of State

Energy Technology Data Exchange (ETDEWEB)

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.

Configuration mixing calculations with basis states obtained from constrained variational methods

International Nuclear Information System (INIS)

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.)

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

Calculation of propellant gas pressure by simple extended corresponding state principle

OpenAIRE

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 ...

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

Energy Technology Data Exchange (ETDEWEB)

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

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

2007-01-01

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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

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

Directory of Open Access Journals (Sweden)

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.

Parallelization for first principles electronic state calculation program

International Nuclear Information System (INIS)

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)

Recognizing chaotic states in stadium billiard by calculating gyration radius

Directory of Open Access Journals (Sweden)

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.

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

CERN Document Server

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...

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

OpenAIRE

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 ...

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

International Nuclear Information System (INIS)

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.

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

ATC calculation with steady-state security constraints using Benders decomposition

International Nuclear Information System (INIS)

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)

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

DEFF Research Database (Denmark)

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...

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

Stored energy calculation: the state of the art

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

Effectiveness of the current method of calculating member states' contributions

CERN Document Server

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.

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

Science.gov (United 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.

ÉTUDE DE CAS — Une puissance de calcul | IDRC - International ...

International Development Research Centre (IDRC) Digital Library (Canada)

13 janv. 2011 ... Le processus a commencé il y a plusieurs années, lorsque les ... Appliquée conjointement à un apport supplémentaire de moins de 1 $US par tête et à .... Canadian effort to stem transmission and deaths from dengue fever.

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

Directory of Open Access Journals (Sweden)

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.

Définition des limites de flexibilité des apports en acides oléique, linoléique et alphalinolénique sur la lipidémie et les paramètres d’athérothrombose chez l’homme : intérêt des huiles végétales combinées

Directory of Open Access Journals (Sweden)

Delplanque Bernadette

2002-07-01

Full Text Available Les maladies cardiovasculaires représentent le premier problème de santé publique des pays occidentaux. Des études récentes de prévention secondaire ont montré que des régimes maintenant un apport en acide oléique de 10 à 13% de l’apport énergétique total (AET pouvaient protéger de l’apparition d’accidents cardio-vasculaires [8], mais augmenter cet apport d’acide oléique à plus de 20% de l’AET pourrait limiter cet effet bénéfique en induisant une augmentation du LDL-C [12, 34]. Grundy, dans le but de clarifier le ratio nécessaire entre acides gras saturés et insaturés (mono and poly, concluait en 1997 à d’« insufficient data for recommended Oleic intake », et proposait pour le moment 15-16% d’acide oléique à titre de « reasonable compromise ». L’objectif de notre étude était de définir des rapports entre acides oléique, linoléique et alphalinolénique (OL/LA/ALA ratio et de valider l’apport oléique après avoir stabilisé le rapport linoléique/alphalinolénique du régime d’hommes normolipidémiques (n = 40. Pour atteindre 11, 13 et 16% de l’AET sous forme d’acide oléique, nous avons utilisé des huiles de tournesol, de tournesol oléique (HOSO et de colza pour obtenir des mélanges spécifiques ajustés à l’apport en acides gras proposés au protocole. Chacun de ces trois régimes (comportant 11, 13 et 16% d’acide oléique a été suivi pendant 16 semaines et l’épuration postprandiale d’un repas gras (1 000 Kcal, 62,5% lipides a été suivie pendant 8 heures à la fin de chaque période de régime. Les résultats indiquent que la stabilité des paramètres d’athérogenèse évalués à jeun et en postprandial est maintenue à un niveau favorable après ces régimes à 11, 13 et 16% d’apport en acide oléique : il n’y a pas de différences statistiques significatives sur les concentrations à jeun de LDL-C, non-HDL-C, HDL-C, TG, ApoB, ApoAI ou sur l’amplitude de la r

Separable pole expansions in four-nucleon bound state calculations

International Nuclear Information System (INIS)

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.)

Modélisation des installations de chauffage à eau chaude. Les économies d’énergie apportées par la mise en place des pompes à vitesse variable

Directory of Open Access Journals (Sweden)

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.

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

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

Science.gov (United 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.

Liquid 4He: Modified LOCV ground-state energy calculations

International Nuclear Information System (INIS)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

Science.gov (United States)

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.

Comparison of Steady-State SVC Models in Load Flow Calculations

DEFF Research Database (Denmark)

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...

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

International Nuclear Information System (INIS)

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

Calculation of parameters of the original state of material radiation damage

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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...

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

Directory of Open Access Journals (Sweden)

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.

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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)

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

International Nuclear Information System (INIS)

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.)

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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...

Quasiclassical calculation of the quasiparticle thermal conductivity in a mixed state

International Nuclear Information System (INIS)

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

Global nuclear-structure calculations

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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)

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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)

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

Czech Academy of Sciences Publication Activity Database

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

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

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

Directory of Open Access Journals (Sweden)

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.

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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)

Reactor core performance calculating device

International Nuclear Information System (INIS)

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.)

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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.

Density of states calculations and multiple-scattering theory for photons

International Nuclear Information System (INIS)

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

Snakes in Ireland: questioning the assumption of 'collective responsibility' to protect refugees

OpenAIRE

Zieck, M.

2011-01-01

The recognition of the international scope and nature of the problem of refugees, which induced the establishment of UNHCR and the adoption of the 1951 Convention relating to the Status of Refugees, did not result in shared responsibility for the protection of refugees but rather in a strict apportioning of responsibilities between UNHCR on the one hand, and states on the other. Rather than sharing the apportioned part as a collective responsibility, states become individually responsible for...

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

International Nuclear Information System (INIS)

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.

L'impact de l'autoroute Tunis-Bizerte sur le paysage : apport de la géomatique

Directory of Open Access Journals (Sweden)

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�

Cluster model calculations of the solid state materials electron structure

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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.

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

International Nuclear Information System (INIS)

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)

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

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

Science.gov (United 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)

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

Coupled-states calculations of argon L-shell impact ionisation

International Nuclear Information System (INIS)

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)

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

International Nuclear Information System (INIS)

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

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

Directory of Open Access Journals (Sweden)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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.

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

International Nuclear Information System (INIS)

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)

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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).

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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)

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

International Nuclear Information System (INIS)

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.

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

International Nuclear Information System (INIS)

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

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

Energy Technology Data Exchange (ETDEWEB)

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

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

Institute of Scientific and Technical Information of China (English)

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.

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

International Nuclear Information System (INIS)

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

Quantitative determination of carbonaceous particle mixing state in Paris using single particle mass spectrometer and aerosol mass spectrometer measurements

Science.gov (United States)

Healy, R. M.; Sciare, J.; Poulain, L.; Crippa, M.; Wiedensohler, A.; Prévôt, A. S. H.; Baltensperger, U.; Sarda-Estève, R.; McGuire, M. L.; Jeong, C.-H.; McGillicuddy, E.; O'Connor, I. P.; Sodeau, J. R.; Evans, G. J.; Wenger, J. C.

2013-04-01

secondary organic aerosol mixing states in Paris. Examination of the temporal behaviour and chemical composition of the ATOFMS classes also enabled estimation of the relative contribution of transported emissions of each chemical species and total particle mass in the size range investigated. Only 22% of the total ATOFMS-derived particle mass was apportioned to fresh, local emissions, with 78% apportioned to regional/continental scale emissions.

Quantitative determination of carbonaceous particle mixing state in Paris using single-particle mass spectrometer and aerosol mass spectrometer measurements

Directory of Open Access Journals (Sweden)

R. M. Healy

2013-09-01

Full Text Available Single-particle mixing state information can be a powerful tool for assessing the relative impact of local and regional sources of ambient particulate matter in urban environments. However, quantitative mixing state data are challenging to obtain using single-particle mass spectrometers. In this study, the quantitative chemical composition of carbonaceous single particles has been determined using an aerosol time-of-flight mass spectrometer (ATOFMS as part of the MEGAPOLI 2010 winter campaign in Paris, France. Relative peak areas of marker ions for elemental carbon (EC, organic aerosol (OA, ammonium, nitrate, sulfate and potassium were compared with concurrent measurements from an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS, a thermal–optical OCEC analyser and a particle into liquid sampler coupled with ion chromatography (PILS-IC. ATOFMS-derived estimated mass concentrations reproduced the variability of these species well (R2 = 0.67–0.78, and 10 discrete mixing states for carbonaceous particles were identified and quantified. The chemical mixing state of HR-ToF-AMS organic aerosol factors, resolved using positive matrix factorisation, was also investigated through comparison with the ATOFMS dataset. The results indicate that hydrocarbon-like OA (HOA detected in Paris is associated with two EC-rich mixing states which differ in their relative sulfate content, while fresh biomass burning OA (BBOA is associated with two mixing states which differ significantly in their OA / EC ratios. Aged biomass burning OA (OOA2-BBOA was found to be significantly internally mixed with nitrate, while secondary, oxidised OA (OOA was associated with five particle mixing states, each exhibiting different relative secondary inorganic ion content. Externally mixed secondary organic aerosol was not observed. These findings demonstrate the range of primary and secondary organic aerosol mixing states in Paris. Examination of the

Quantitative determination of carbonaceous particle mixing state in Paris using single-particle mass spectrometer and aerosol mass spectrometer measurements

Science.gov (United States)

Healy, R. M.; Sciare, J.; Poulain, L.; Crippa, M.; Wiedensohler, A.; Prévôt, A. S. H.; Baltensperger, U.; Sarda-Estève, R.; McGuire, M. L.; Jeong, C.-H.; McGillicuddy, E.; O'Connor, I. P.; Sodeau, J. R.; Evans, G. J.; Wenger, J. C.

2013-09-01

Single-particle mixing state information can be a powerful tool for assessing the relative impact of local and regional sources of ambient particulate matter in urban environments. However, quantitative mixing state data are challenging to obtain using single-particle mass spectrometers. In this study, the quantitative chemical composition of carbonaceous single particles has been determined using an aerosol time-of-flight mass spectrometer (ATOFMS) as part of the MEGAPOLI 2010 winter campaign in Paris, France. Relative peak areas of marker ions for elemental carbon (EC), organic aerosol (OA), ammonium, nitrate, sulfate and potassium were compared with concurrent measurements from an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS), a thermal-optical OCEC analyser and a particle into liquid sampler coupled with ion chromatography (PILS-IC). ATOFMS-derived estimated mass concentrations reproduced the variability of these species well (R2 = 0.67-0.78), and 10 discrete mixing states for carbonaceous particles were identified and quantified. The chemical mixing state of HR-ToF-AMS organic aerosol factors, resolved using positive matrix factorisation, was also investigated through comparison with the ATOFMS dataset. The results indicate that hydrocarbon-like OA (HOA) detected in Paris is associated with two EC-rich mixing states which differ in their relative sulfate content, while fresh biomass burning OA (BBOA) is associated with two mixing states which differ significantly in their OA / EC ratios. Aged biomass burning OA (OOA2-BBOA) was found to be significantly internally mixed with nitrate, while secondary, oxidised OA (OOA) was associated with five particle mixing states, each exhibiting different relative secondary inorganic ion content. Externally mixed secondary organic aerosol was not observed. These findings demonstrate the range of primary and secondary organic aerosol mixing states in Paris. Examination of the temporal

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

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

DEFF Research Database (Denmark)

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...

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

Directory of Open Access Journals (Sweden)

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.

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

International Nuclear Information System (INIS)

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)

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

DEFF Research Database (Denmark)

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...

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

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

Directory of Open Access Journals (Sweden)

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

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

DEFF Research Database (Denmark)

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...

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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)

Nuclear structure calculations for astrophysical applications

International Nuclear Information System (INIS)

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

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

Directory of Open Access Journals (Sweden)

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.

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

International Nuclear Information System (INIS)

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

1999-01-01

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

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

International Nuclear Information System (INIS)

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.)

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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.)

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

International Nuclear Information System (INIS)

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

Calculation of electron-helium scattering

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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)

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

International Nuclear Information System (INIS)

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.

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

CERN Document Server

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.

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

International Nuclear Information System (INIS)

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

Calculativeness and trust

DEFF Research Database (Denmark)

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...

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

Science.gov (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...

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

Science.gov (United States)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

Some calculator programs for particle physics

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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)

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

Science.gov (United States)

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.

Le rôle des institutions dans le processus de l’innovation ; l’apport de Thorstein Veblen

Directory of Open Access Journals (Sweden)

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.

VT Senate Districts 2012

Data.gov (United States)

Vermont Center for Geographic Information — (Link to Metadata) Vermont General Assembly is periodically re-apportioned to reflect the state's changing population patterns. The current apportionment process is...

Relativistic Calculations for Be-like Iron

International Nuclear Information System (INIS)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

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

DEFF Research Database (Denmark)

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...

Zero Temperature Hope Calculations

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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…

Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations.

Science.gov (United States)

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.

State Responsibility in Peacekeeping
The effect of responsibility on future contributions

Directory of Open Access Journals (Sweden)

Nina Mileva

2016-01-01

Full Text Available While the law on state responsibility is a well-developed field in international law, the potential for responsibility on the part of the state as a result of events taking place during peacekeeping missions is a fairly novel phenomenon. Internationally, claims in this field have been brought before the European Court of Human Rights and the International Court of Justice. National courts, on the other hand, have heard a total of six cases on the matter, in Belgium, the UK, and the Netherlands, all eventually apportioning responsibility to the state. This paper explores the effect that the potential for responsibility, as manifested in the outcomes of these recent cases, may have on state behaviour with respect to its future contributions to peacekeeping. The paper combines an exploration of the relevant adjudged cases with views collected from experts and academia in order to formulate three hypotheses on the effect of the potential for responsibility on future state behaviour. These hypotheses are then applied to the example of the Netherlands in the aftermath of a series of decisions finding it responsible for events taking place during its involvement in peacekeeping in Bosnia and Herzegovina in the 1990s. Due to the recent timing of the cases, the paper concludes with preliminary findings on each of the hypotheses, thereby opening the door to future research on the topic.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

Science.gov (United States)

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

1992-08-01

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

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

DEFF Research Database (Denmark)

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....

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

Classification des apports d’Internet à l’apprentissage des langues Classification of the Internet Contribution to Language Learning

Directory of Open Access Journals (Sweden)

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.

Large scale GW calculations

International Nuclear Information System (INIS)

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

75 FR 17281 - Changes in Hourly Fee Rates for Science and Technology Laboratory Services-Fiscal Years 2010-2012

Science.gov (United States)

2010-04-06

... mathematical formula used to calculate the apportioned rate for each fee charge category for fiscal year 2010... procedures which must be exhausted prior to any judicial challenge to this rule or the application of its... 20250-0270. (7) Statistics Branch Office. The Statistics Branch office of Science and Technology...

Precise calculation of the energies of heavy hydrogenlike ions

International Nuclear Information System (INIS)

Driker, M.N.; Ivanova, E.P.; Ivanov, L.N.

1983-01-01

Energies of the 1s, 2s, and 2p states are calculated for hydrogenlike ions with z = 30--170. The calculation is based on Dirac's equation taking into account radiation effects and the finiteness of the nucleus. The hyperfine splitting constants are calculated taking the finiteness of the nucleus into account, and derivatives are taken with respect to the volume of the nucleus for all S-state characteristics

CEPA calculations on open-shell molecules. Pt. 11

International Nuclear Information System (INIS)

Staemmler, V.

1990-01-01

Ab initio calculations at SCF and CEPA levels using large Gaussian basis sets have been performed for the two lowest electronic states, X 2 Σ + and A 2 Π, of HeAr + . Spin-orbit coupling (SOC) effects have been added using a semiempirical treatment. The resulting potential curves for the three states X, A 1 , and A 2 have been used to evaluate molecular constants such as vibrational intervals ΔG(υ+1/2) and rotational constants B υ as well as - by means of a Dunham expansion - equilibrium constants such as R e , ω e , B e etc. Comparison with the experimental data from UV emission spectroscopy shows that the calculated potential curves are slightly too shallow and have too large equilibrium distances: D e =242 cm -1 and R e =2.66 A compared to the experimental values of 262 cm -1 and 2.585 A, respectively, for the X 2 Σ + ground state. However, the ab initio calculations yield more bound vibrational levels than observed experimentally and allow for a more complete Dunham analysis, in particular for the A 2 state. The experimental value of 154 cm -1 for the dissociation energy D e of this state is certainly too low; our best estimate is 180±5 cm -1 . For the A 1 state our calculations are predictions since this state has not yet been observed experimentally. (orig.)

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

Energy Technology Data Exchange (ETDEWEB)

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.

Reaction rate calculations via transmission coefficients

International Nuclear Information System (INIS)

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

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

CERN Document Server

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.

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

International Nuclear Information System (INIS)

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)

Green's function Monte Carlo calculations of /sup 4/He

Energy Technology Data Exchange (ETDEWEB)

Carlson, J.A.

1988-01-01

Green's Function Monte Carlo methods have been developed to study the ground state properties of light nuclei. These methods are shown to reproduce results of Faddeev calculations for A = 3, and are then used to calculate ground state energies, one- and two-body distribution functions, and the D-state probability for the alpha particle. Results are compared to variational Monte Carlo calculations for several nuclear interaction models. 31 refs.

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

Directory of Open Access Journals (Sweden)

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.

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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.

Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion

International Nuclear Information System (INIS)

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

2009-01-01

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

The importance of the neutral region resistance for the calculation of the interface state in Pb/p-Si Schottky contacts

International Nuclear Information System (INIS)

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

Theoretical calculations of positron lifetimes for metal oxides

International Nuclear Information System (INIS)

Mizuno, Masataka; Araki, Hideki; Shirai, Yasuharu

2004-01-01

Our recent positron lifetime measurements for metal oxides suggest that positron lifetimes of bulk state in metal oxides are shorter than previously reported values. We have performed theoretical calculations of positron lifetimes for bulk and vacancy states in MgO and ZnO using first-principles electronic structure calculations and discuss the validity of positron lifetime calculations for insulators. By comparing the calculated positron lifetimes to the experimental values, it wa found that the semiconductor model well reproduces the experimental positron lifetime. The longer positron lifetime previously reported can be considered to arise from not only the bulk but also from the vacancy induced by impurities. In the case of cation vacancy, the calculated positron lifetime based on semiconductor model is shorter than the experimental value, which suggests that the inward relaxation occurs around the cation vacancy trapping the positron. (author)

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

International Nuclear Information System (INIS)

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.)

Relativistic Band Calculation and the Optical Properties of Gold

DEFF Research Database (Denmark)

Christensen, N Egede; Seraphin, B. O.

1971-01-01

of magnitude as the gaps (approximately 1 eV). Various integrated functions, density of states, joint density of states, and energy distributions of joint density of states are derived from the RAPW calculation. These functions are used in an interpretation of photoemission and static reflectance measurements......The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order...... to trace out the regions in k→ space where the edge and tail transitions occur. It is demonstrated that structure in the static reflection curves are not related to critical points in the band structure. The arguments are supported by calculations of temperature shifts of the critical-point energies...

Thermohydraulic calculations of PWR primary circuits

International Nuclear Information System (INIS)

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

State of the art of aerolastic codes for wind turbine calculations

Energy Technology Data Exchange (ETDEWEB)

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)

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

Directory of Open Access Journals (Sweden)

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. 

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

International Nuclear Information System (INIS)

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

Calculating trajectories for atoms in near-resonant lightfields

International Nuclear Information System (INIS)

Scholten, R.E.; O' Kane, T.J.; Mackin, T.R.; Hunt, T.A.; Farrell, P.M.

1999-01-01

We review several methods for calculating the time development of the internal state and the external motion of atoms in near-resonant light fields, with emphasis on studying the focussing of atomic beams into microscopic and potentially nanoscopic patterns. Three different approaches are considered: two-level semiclassical, multi-level semiclassical, and the Monte Carlo wavefunction method. The two-level semiclassical technique of McClelland and Scheinfein (1991) and McClelland (1995) is extended to three dimensions, and used to calculate the trajectories of atoms and the imaging properties of a simple lens formed from a near-resonant travelling TEM 01 mode laser. The model is then extended to multi-level atoms, where we calculate the density matrix for the internal state of a sample of thermal atoms in a standing wave, and show how cooling processes can be simulated. Finally, we use the Monte Carlo wavefunction method to calculate the internal state of the atom, and compare the results and required computation time to those of the multi-level semiclassical technique. (authors)

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

International Nuclear Information System (INIS)

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

Calculation of neutral beam deposition accounting for excited states

International Nuclear Information System (INIS)

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

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

DEFF Research Database (Denmark)

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...

Radiation Doses to Members of the U.S. Population from Ubiquitous Radionuclides in the Body: Part 2, Methods and Dose Calculations

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

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

Directory of Open Access Journals (Sweden)

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.

Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium

International Nuclear Information System (INIS)

Yoshinari, Osamu

2013-01-01

Highlights: • Diffusion of H isotopes in V was investigated with a quantum mechanical calculation. • Calculated diffusion coefficients quantitatively agreed with the experimental data. • H in V jumps via quantum mechanical tunneling between the two tetrahedral sites. • H tunneling between ground states is dominant at low temperatures. • H tunneling between exited states becomes important at higher temperatures. -- Abstract: Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing the E–ξ curves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated

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

Science.gov (United States)

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.

Nouvelles formes de gouvernance dans le domaine de l’eau. Apports et limites de la coopération décentralisée dans les pays en développement

Directory of Open Access Journals (Sweden)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

Good Practices in Free-energy Calculations

Science.gov (United States)

Pohorille, Andrew; Jarzynski, Christopher; Chipot, Christopher

2013-01-01

As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

Handbook for the calculation of reactor protections; Formulaire sur le calcul de la protection des reacteurs

Energy Technology Data Exchange (ETDEWEB)

NONE

1963-07-01

This note constitutes the first edition of a Handbook for the calculation of reactor protections. This handbook makes it possible to calculate simply the different neutron and gamma fluxes and consequently, to fix the minimum quantities of materials necessary under general safety conditions both for the personnel and for the installations. It contains a certain amount of nuclear data, calculation methods, and constants corresponding to the present state of our knowledge. (authors) [French] Cette note constitue la premiere edition du 'Formulaire sur le calcul de la protection des reacteurs'. Ce formulaire permet de calculer de facon simple les difterents flux de neutrons et de gamma et, par suite, de fixer les quantites minima de materiaux a utiliser pour que les conditions generales de securite soient respectees, tant pour le personnel que pour les installations. Il contient un certain nombre de donnees nucleaires, de methodes de calcul et de constantes correspondant a l'etat actuel de nos connaissances. (auteurs)

Nuclear model calculations below 200 MeV and evaluation prospects

International Nuclear Information System (INIS)

Koning, A.J.; Bersillon, O.; Delaroche, J.P.

1994-08-01

A computational method is outlined for the quantum-mechanical prediction of the whole double-differential energy spectrum. Cross sections as calculated with the code system MINGUS are presented for (n,xn) and (p,xn) reactions on 208 Pb and 209 Bi. Our approach involves a dispersive optical model, comprehensive discrete state calculations, renormalized particle-hole state densities, a combined MSD/MSC model for pre-equilibrium reactions and compound nucleus calculations. The relation with the evaluation of nuclear data files is discussed. (orig.)

Calculation of positron annihilation in high Tc copper oxides

International Nuclear Information System (INIS)

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.)

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

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

New approach to calculate bound state eigenvalues

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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.

Microscopic calculations of nuclear structure and nuclear correlations

International Nuclear Information System (INIS)

Wiringa, R.B.

1992-01-01

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 particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods

State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations.

Science.gov (United States)

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.

Theoretical calculations of valence states in Fe-Mo compounds

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

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}.

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

International Nuclear Information System (INIS)

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)

Large-scale atomic calculations using variational methods

International Nuclear Information System (INIS)

Joensson, Per.

1995-01-01

Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs

Large-scale atomic calculations using variational methods

Energy Technology Data Exchange (ETDEWEB)

Joensson, Per

1995-01-01

Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p{sup 2}P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs.

Comparison of Calculation Models for Bucket Foundation in Sand

DEFF Research Database (Denmark)

Vaitkunaite, Evelina; Molina, Salvador Devant; Ibsen, Lars Bo

The possibility of fast and rather precise preliminary offshore foundation design is desirable. The ultimate limit state of bucket foundation is investigated using three different geotechnical calculation tools: [Ibsen 2001] an analytical method, LimitState:GEO and Plaxis 3D. The study has focused...... on resultant bearing capacity of variously embedded foundation in sand. The 2D models, [Ibsen 2001] and LimitState:GEO can be used for the preliminary design because they are fast and result in a rather similar bearing capacity calculation compared with the finite element models of Plaxis 3D. The 2D models...

Low-energy levels calculation for 193Ir

International Nuclear Information System (INIS)

Zahn, Guilherme Soares; Zamboni, Cibele Bugno; Genezini, Frederico Antonio; Mesa-Hormaza, Joel; Cruz, Manoel Tiago Freitas da

2006-01-01

In this work, a model based on single particle plus pairing residual interaction was used to study the low-lying excited states of the 193 Ir nucleus. In this model, the deformation parameters in equilibrium were obtained by minimizing the total energy calculated by the Strutinsky prescription; the macroscopic contribution to the potential was taken from the Liquid Droplet Model, with the shell and paring corrections used as as microscopic contributions. The nuclear shape was described using the Cassinian ovoids as base figures; the single particle energy spectra and wave functions for protons and neutrons were calculated in a deformed Woods-Saxon potential, where the parameters for neutrons were obtained from the literature and the parameters for protons were adjusted in order to describe the main sequence of angular momentum and parity of the band heads, as well as the proton binding energy of 193 Ir. The residual pairing interaction was calculated using the BCS prescription with Lipkin-Nogami approximation. The results obtained for the first three band heads (the 3/2 + ground state, the 1/2 + excited state at E ∼ 73 keV and the the 11/2 - isomeric state at E ∼ 80 keV) showed a very good agreement, but the model so far greatly overestimated the energy of the next band head, a 7/2 - at E ∼ 299 keV. (author)

Electronic structure calculations of calcium silicate hydrates

International Nuclear Information System (INIS)

Sterne, P.A.; Meike, A.

1995-11-01

Many phases in the calcium-silicate-hydrate system can develop in cement exposed over long periods of time to temperatures above 25 C. As a consequence, chemical reactions involving these phases can affect the relative humidity and water chemistry of a radioactive waste repository that contains significant amounts of cement. In order to predict and simulate these chemical reactions, the authors are developing an internally consistent database of crystalline Ca-Si-hydrate structures. The results of first principles electronic structure calculations on two such phases, wollastonite (CaSiO 3 ) and xonotlite (Ca 6 Si 6 O 17 (OH) 2 ), are reported here. The calculated ground state properties are in very good agreement with experiment, providing equilibrium lattice parameters within about 1--1.4% of the experimentally reported values. The roles of the different types of oxygen atoms, which are fundamental to understanding the energetics of crystalline Ca-Si-hydrates are briefly discussed in terms of their electronic state densities. The good agreement with experiment for the lattice parameters and the consistency of the electronic density of states features for the two structures demonstrate the applicability of these electronic structure methods in calculating the fundamental properties of these phases

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

International Nuclear Information System (INIS)

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

Calculation of the band gap energy of ionic crystals

International Nuclear Information System (INIS)

Aguado, A.; Lopez, J.M.; Alonso, J.A.; Ayuela, A.; Rivas S, J.F.; Berrondo, M.

1998-01-01

The band gap of alkali halides, alkaline-earth oxides, Al 2 O 3 and SiO 2 crystals has been calculated using the perturbed-ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials. (Author)

Statistical approach for calculating opacities of high-Z plasmas

International Nuclear Information System (INIS)

Nishikawa, Takeshi; Nakamura, Shinji; Takabe, Hideaki; Mima, Kunioki

1992-01-01

For simulating the X-ray radiation from laser produced high-Z plasma, an appropriate atomic modeling is necessary. Based on the average ion model, we have used a rather simple atomic model for opacity calculation in a hydrodynamic code and obtained a fairly good agreement with the experiment on the X-ray spectra from the laser-produced plasmas. We have investigated the accuracy of the atomic model used in the hydrodynamic code. It is found that transition energies of 4p-4d, 4d-4f, 4p-5d, 4d-5f and 4f-5g, which are important in laser produced high-Z plasma, can be given within an error of 15 % compared to the values by the Hartree-Fock-Slater (HFS) calculation and their oscillator strengths obtained by HFS calculation vary by a factor two according to the difference of charge state. We also propose a statistical method to carry out detail configuration accounting for electronic state by use of the population of bound electrons calculated with the average ion model. The statistical method is relatively simple and provides much improvement in calculating spectral opacities of line radiation, when we use the average ion model to determine electronic state. (author)

A revised calculational model for fission

Energy Technology Data Exchange (ETDEWEB)

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)

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.

Science.gov (United States)

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.

NPP Krsko core calculations to improve operational safety

International Nuclear Information System (INIS)

Ivekovic, I.; Grgic, D.; Nemec, T.

2007-01-01

Calculation tools and methodology used to perform independent calculations of cumulative influence of different changes related to fuel and core operation of NPP Krsko were described. Some examples of steady state and transient results are used to illustrate potential improvements to understanding and reviewing plant safety. (author)

Calculation of power spectra for block coded signals

DEFF Research Database (Denmark)

Justesen, Jørn

2001-01-01

We present some improvements in the procedure for calculating power spectra of signals based on finite state descriptions and constant block size. In addition to simplified calculations, our results provide some insight into the form of the closed expressions and to the relation between the spect...

Updated Collisional Ionization Equilibrium Calculated for Optically Thin Plasmas

Science.gov (United States)

Savin, Daniel Wolf; Bryans, P.; Badnell, N. R.; Gorczyca, T. W.; Laming, J. M.; Mitthumsiri, W.

2010-03-01

Reliably interpreting spectra from electron-ionized cosmic plasmas requires accurate ionization balance calculations for the plasma in question. However, much of the atomic data needed for these calculations have not been generated using modern theoretical methods and their reliability are often highly suspect. We have carried out state-of-the-art calculations of dielectronic recombination (DR) rate coefficients for the hydrogenic through Na-like ions of all elements from He to Zn as well as for Al-like to Ar-like ions of Fe. We have also carried out state-of-the-art radiative recombination (RR) rate coefficient calculations for the bare through Na-like ions of all elements from H to Zn. Using our data and the recommended electron impact ionization data of Dere (2007), we present improved collisional ionization equilibrium calculations (Bryans et al. 2006, 2009). We compare our calculated fractional ionic abundances using these data with those presented by Mazzotta et al. (1998) for all elements from H to Ni. This work is supported in part by the NASA APRA and SHP SR&T programs.

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

NARCIS (Netherlands)

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

Photoabsorption in sodium clusters: first principles configuration interaction calculations

Science.gov (United States)

Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

2017-05-01

We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3

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

Science.gov (United States)

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.

Two photon production of charm states - a charmonium calculation

International Nuclear Information System (INIS)

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

An accurate test of calculated positions and lifetimes for Ne6+(1s23lnl') 1L states (n=3 and 4) using a high-resolution electron spectroscopy

International Nuclear Information System (INIS)

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

43 CFR 414.2 - Definitions of terms used in this part.

Science.gov (United States)

2010-10-01

... right to use ICUA (“consuming entity”). Basic apportionment means the Colorado River water apportioned... satisfaction of the Mexican treaty obligation. (1) Consumptive use from the mainstream within the Lower Division States includes water drawn from the mainstream by underground pumping. (2) The Mexican treaty...

Realistic shell-model calculations for Sn isotopes

International Nuclear Information System (INIS)

Covello, A.; Andreozzi, F.; Coraggio, L.; Gargano, A.; Porrino, A.

1997-01-01

We report on a shell-model study of the Sn isotopes in which a realistic effective interaction derived from the Paris free nucleon-nucleon potential is employed. The calculations are performed within the framework of the seniority scheme by making use of the chain-calculation method. This provides practically exact solutions while cutting down the amount of computational work required by a standard seniority-truncated calculation. The behavior of the energy of several low-lying states in the isotopes with A ranging from 122 to 130 is presented and compared with the experimental one. (orig.)

Evaluation of electronic states of implanted materials by molecular orbital calculation

International Nuclear Information System (INIS)

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.)

Thermal Margin Calculation of the CAREM-25 Core

International Nuclear Information System (INIS)

Mazufri, C.M

2000-01-01

During the operation in steady state and anticipated operational transient of a nuclear reactor it is necessary to avoid the damage in the fuel elements induced by thermal or hydraulic effects.To satisfy that design bases safety limits are established and calculation methodologies are defined to verify them.In the particular case of the reactor CAREM-25 reactor where the core is cooled by natural circulation, it is not adequate to use directly the same calculation methodologies from typical PWR and BWR.The low cooling flow rate and not having channels in the fuel elements (open-channel fuels) produce that most of the models and computer programs typically used must be carefully validated.As result of that process, an adequate calculation procedure for this reactor type was developed.In the present work, the thermal-hydraulic design criteria of the core and the design bases, the uncertainties factors, and the thermal margin results of the core are described.Despite that the methodology of DNBR calculation is under a validation process and considering the available calculation tools, it is possible to assure that the core fulfills the safety regulations in steady state conditions

Sweeping the State Space

DEFF Research Database (Denmark)

Mailund, Thomas

The thesis describes the sweep-line method, a newly developed reduction method for alleviating the state explosion problem inherent in explicit-state state space exploration. The basic idea underlying the sweep-line method is, when calculating the state space, to recognise and delete states...... that are not reachable from the currently unprocessed states. Intuitively we drag a sweep-line through the state space with the invariant that all states behind the sweep-line have been processed and are unreachable from the states in front of the sweep-line. When calculating the state space of a system we iteratively...

Calculation of Rydberg interaction potentials

International Nuclear Information System (INIS)

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)

Selfconsistent calculations at finite temperatures

International Nuclear Information System (INIS)

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.)

Update on Light-Ion Calculations

International Nuclear Information System (INIS)

Schultz, David R.

2013-01-01

During the time span of the CRP, calculations were (1) initiated extending previous work regarding elastic and transport cross sections relevant to light-species impurity-ion transport modeling, (2) completed for total and state-selective charge transfer (C 5+ , N 6+ , O 6+ , O 7+ + H; C 5+ , C 6+ , O 7+ , O 8+ + He; and C 6+ + H, H 2 ) for diagnostics such as charge exchange recombination spectroscopy, and (3) completed for excitation of atomic hydrogen by ion impact (H + , He 2+ , Be 4+ , C 6+ ) for diagnostics including beam emission spectroscopy and motional Stark effect spectroscopy. The first calculations undertaken were to continue work begun more than a decade ago providing plasma modelers with elastic total and differential cross sections, and related transport cross sections, used to model transport of hydrogen ions, atoms, and molecules as well as other species including intrinsic and extrinsic impurities. This body of work was reviewed in the course of reporting recent new calculations in a recent paper (P.S. Krstic and D.R. Schultz, Physics of Plasmas, 16, 053503 (2009)). After initial calculations for H + + O were completed, work was discontinued in light of other priorities. Charge transfer data for diagnostics provide important knowledge about the state of the plasma from the edge to the core and are therefore of significant interest to continually evaluate and improve. Further motivation for such calculations comes from recent and ongoing benchmark measurements of the total charge transfer cross section being made at Oak Ridge National Laboratory by C.C. Havener and collaborators. We have undertaken calculations using a variety of theoretical approaches, each applicable within a range of impact energies, that have led to the creation of a database of recommended state-selective and total cross sections composed of results from the various methods (MOCC, AOCC, CTMC, results from the literature) within their overlapping ranges of applicability

Monte Carlo calculations of few-body and light nuclei

International Nuclear Information System (INIS)

Wiringa, R.B.

1992-01-01

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 particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods

Calculations of nucleon structure functions

International Nuclear Information System (INIS)

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.)

Distorted wave calculations for double electron transfer

International Nuclear Information System (INIS)

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)

Green's function calculation of the satellite spectrum of neon

International Nuclear Information System (INIS)

Kheifets, A.S.

1995-01-01

The single-hole Green's function with the lowest-order self-energy part has been used to calculate energies and spectroscopic factors of the neon ion ground and excited states which originated from the removal of the 2s and 2p valence electrons. The simplest two-hole-one-electron ion sates were included explicitly to the self-energy. More complex (m+l)-hole-m-electron states were treated implicitly by using the experimental energy of the two holes in the simplest ion states. The results of the calculation are found to be consistent with experimental satellite line positions and intensities obtained from recent photoionization and electron impact ionization measurements. 20 refs., 5 tabs

Benchmark calculations of thermal reaction rates. I - Quantal scattering theory

Science.gov (United States)

Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

The thermal rate coefficient for the prototype reaction H + H2 yields H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.

Validation of calculational methods for nuclear criticality safety - approved 1975

International Nuclear Information System (INIS)

Anon.

1977-01-01

The American National Standard for Nuclear Criticality Safety in Operations with Fissionable Materials Outside Reactors, N16.1-1975, states in 4.2.5: In the absence of directly applicable experimental measurements, the limits may be derived from calculations made by a method shown to be valid by comparison with experimental data, provided sufficient allowances are made for uncertainties in the data and in the calculations. There are many methods of calculation which vary widely in basis and form. Each has its place in the broad spectrum of problems encountered in the nuclear criticality safety field; however, the general procedure to be followed in establishing validity is common to all. The standard states the requirements for establishing the validity and area(s) of applicability of any calculational method used in assessing nuclear criticality safety

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

Energy Technology Data Exchange (ETDEWEB)

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.

New theoretical development for the calculating of physical properties of D2O

International Nuclear Information System (INIS)

Moreira, Osvaldo

2011-01-01

In this work we have developed a new method for calculating the physical properties of heavy water, D 2 O, using the Helmholtz free energy state function, A = U − T S, exclusively for this molecule. The state function has been calculated as ā = ā 0 +ā 1 (specific dimensionless values), where ā 0 is related to the properties of heavy water in gaseous state and ā 1 describes the liquid state. The canonical variables of the state function are absolute temperature and volume. To calculate the physical properties defining absolute pressure and temperature, here a variable change method was developed, based on the solution of a differential equation (function ζ) using numerical algorithms (scaling and Newton-Raphson). Physical quantities calculated are: density ϱ(specific volume υ), specific enthalpy h and entropy s. The results obtained agree completely with the values calculated by the National Institute of Standards and Technology (NIST). In this report it has also proposed an adjustment function to calculate the saturation absolute temperature of heavy water as a function of the pressure: T s (p) = exp[a·b(p)], where a is a vector of constant coefficients and b a vector function of pressure, using theoretical values and extending the wording proposed by the Oak Ridge National Laboratory. The new setting has an error less than 0.03%. (author)

The Steady State Calculation for SMART with MIDAS/SMR

International Nuclear Information System (INIS)

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

Reactor Thermal Hydraulic Numerical Calculation And Modeling

International Nuclear Information System (INIS)

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)

Convergent j-matrix calculation of electron-helium resonances

International Nuclear Information System (INIS)

Konovalov, D.A.; McCarthy, I.E.

1994-12-01

Resonance structures in n=2 and n=3 electron-helium excitation cross sections are calculated using the J-matrix method. The number of close-coupled helium bound and continuum states is taken to convergence, e.g. about 100 channels are coupled for each total spin and angular momentum. It is found that the present J-matrix results are in good shape agreement with recent 29-state R-matrix calculations. However the J-matrix absolute cross sections are slightly lower due to the influence of continuum channels included in the present method. Experiment and theory agree on the positions of n=2 and n=3 resonances. 22 refs., 1 tab.; 3 figs

Wave packet methods for the direct calculation of energy-transfer moments in molecular collisions

International Nuclear Information System (INIS)

Bradley, K.S.; Schatz, G.C.; Balint-Kurti, G.G.

1999-01-01

The authors present a new wave packet based theory for the direct calculation of energy-transfer moments in molecular collision processes. This theory does not contain any explicit reference to final state information associated with the collision dynamics, thereby avoiding the need for determining vibration-rotation bound states (other than the initial state) for the molecules undergoing collision and also avoiding the calculation of state-to-state transition probabilities. The theory applies to energy-transfer moments of any order, and it generates moments for a wide range of translational energies in a single calculation. Two applications of the theory are made that demonstrate its viability; one is to collinear He + H 2 and the other to collinear He + CS 2 (with two active vibrational modes in CS 2 ). The results of these applications agree well with earlier results based on explicit calculation of transition probabilities

les importations subventionnees de genisses a haut potentiel laitier

African Journals Online (AJOL)

Administrateur

français et leur évolution depuis 2003, ont calculé le risque annuel de mortalité des animaux de plus de deux ans ... vendu à des laiteries industrielles et certains investissements à la ferme - aurait pu apporter plus ... laitières (soit 7,8 vaches laitières en moyenne par exploitation en possédant). (MADR, 2006). 2 Ainsi, dans ...

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.

Science.gov (United States)

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.

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.

Science.gov (United States)

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.

Nozzle flow calculation for real gases

International Nuclear Information System (INIS)

Bier, K.; Ehrler, F.; Hartz, U.; Kissau, G.

1977-01-01

The flow of CHF 2 Cl vapor (refrigerant R 22) through a Laval nozzle of annular geometry has been investigated in the region near the saturation line with stagnation pressures up to 85 per cent of the critical pressure. Static pressure profiles measured along the nozzle axis were found in good agreement with profiles calculated for one-dimensional isentropic flow of the real gas the thermal properties of which were derived from an equation of state proposed previously by Rombusch. Minor deviations between measured and calculated static pressure curves occur in the supersonic part of the mozzle, especially when supersaturated states of the vapour are passed. These deviations can be attributed to uncertainties in the calculation of the enthalpy and to a small influence of the static pressure probe. An additional investigation was concerned with an approximate calculation of the nozzle flow of real gases. In this approximation the well known relations of ideal gas dynamics are applied, the ratio of specific heats for the ideal gas being replaced, however, by a suitably adapted isentropic exponent, which can be determined e.g. from measured values of the Laval pressure or of the mass flow. For pressure ratios p/po between 1 and approximately 0.1, corresponding to Mach numbers up to approximately 2.2, all the interesting properties of the investigated flow of CHF 2 Cl vapour are approximated within a few per cent. (orig.) [de

Automatic calculations of electroweak processes

International Nuclear Information System (INIS)

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)

Parallel computer calculation of quantum spin lattices; Calcul de chaines de spins quantiques sur ordinateur parallele

Energy Technology Data Exchange (ETDEWEB)

Lamarcq, J. [Service de Physique Theorique, CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France)

1998-07-10

Numerical simulation allows the theorists to convince themselves about the validity of the models they use. Particularly by simulating the spin lattices one can judge about the validity of a conjecture. Simulating a system defined by a large number of degrees of freedom requires highly sophisticated machines. This study deals with modelling the magnetic interactions between the ions of a crystal. Many exact results have been found for spin 1/2 systems but not for systems of other spins for which many simulation have been carried out. The interest for simulations has been renewed by the Haldane`s conjecture stipulating the existence of a energy gap between the ground state and the first excited states of a spin 1 lattice. The existence of this gap has been experimentally demonstrated. This report contains the following four chapters: 1. Spin systems; 2. Calculation of eigenvalues; 3. Programming; 4. Parallel calculation 14 refs., 6 figs.

Variational transition-state theory

International Nuclear Information System (INIS)

Truhlar, D.G.; Garrett, B.C.

1980-01-01

A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

Calculations with off-shell matrix elements, TMD parton densities and TMD parton showers

Energy Technology Data Exchange (ETDEWEB)

Bury, Marcin; Hameren, Andreas van; Kutak, Krzysztof; Sapeta, Sebastian [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Jung, Hannes [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); DESY, Hamburg (Germany); Serino, Mirko [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Ben Gurion University of the Negev, Department of Physics, Beersheba (Israel)

2018-02-15

A new calculation using off-shell matrix elements with TMD parton densities supplemented with a newly developed initial state TMD parton shower is described. The calculation is based on the KaTie package for an automated calculation of the partonic process in high-energy factorization, making use of TMD parton densities implemented in TMDlib. The partonic events are stored in an LHE file, similar to the conventional LHE files, but now containing the transverse momenta of the initial partons. The LHE files are read in by the Cascade package for the full TMD parton shower, final state shower and hadronization from Pythia where events in HEPMC format are produced. We have determined a full set of TMD parton densities and developed an initial state TMD parton shower, including all flavors following the TMD distribution. As an example of application we have calculated the azimuthal de-correlation of high p{sub t} dijets as measured at the LHC and found very good agreement with the measurement when including initial state TMD parton showers together with conventional final state parton showers and hadronization. (orig.)

Laminar and Turbulent Flow Calculations for the Hifire-5B Flight Test

Science.gov (United States)

2017-11-01

STATES AIR FORCE AFRL-RQ-WP-TP-2017-0172 LAMINAR AND TURBULENT FLOW CALCULATIONS FOR THE HIFIRE-5B FLIGHT TEST Roger L. Kimmel Hypersonic Sciences...stationary instabilities of the three-dimensional flow as the grid becomes finer. It may not be possible to obtain a strictly laminar basic state on a very...fine grid. A basic state solution was desired for the laminar flow calculations, and the oscillations observed in Fig. 3 were judged to be undesirable

Continuum variational and diffusion quantum Monte Carlo calculations

International Nuclear Information System (INIS)

Needs, R J; Towler, M D; Drummond, N D; Lopez RIos, P

2010-01-01

This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces. (topical review)

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

Directory of Open Access Journals (Sweden)

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

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

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

2010-01-01

..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation of Percentages § 51.308 Methods of sampling and calculation of percentages. (a) When the numerical... 7 Agriculture 2 2010-01-01 2010-01-01 false Methods of sampling and calculation of percentages. 51...

Calculation of restricted rotational states in the methyl group

CERN Document Server

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.)

Accurate methods for calculating atomic processes in high temperature plasmas

International Nuclear Information System (INIS)

Keady, J.J.; Abdallah, J.A. Jr.; Clark, R.E.H.

1992-01-01

A technique for computing monochromatic X-ray absorption is described and compared to experimental data. Calculations of power loss from carbon plasmas with comprehensive new datasets confirm that the direct inclusion of metastable states can noticeably decrease the calculated power loss

Microscopic calculation of level densities: the shell model Monte Carlo approach

International Nuclear Information System (INIS)

Alhassid, Yoram

2012-01-01

The shell model Monte Carlo (SMMC) approach provides a powerful technique for the microscopic calculation of level densities in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods. We discuss a number of developments: (i) Spin distribution. We used a spin projection method to calculate the exact spin distribution of energy levels as a function of excitation energy. In even-even nuclei we find an odd-even staggering effect (in spin). Our results were confirmed in recent analysis of experimental data. (ii) Heavy nuclei. The SMMC approach was extended to heavy nuclei. We have studied the crossover between vibrational and rotational collectivity in families of samarium and neodymium isotopes in model spaces of dimension approx. 10 29 . We find good agreement with experimental results for both state densities and 2 > (where J is the total spin). (iii) Collective enhancement factors. We have calculated microscopically the vibrational and rotational enhancement factors of level densities versus excitation energy. We find that the decay of these enhancement factors in heavy nuclei is correlated with the pairing and shape phase transitions. (iv) Odd-even and odd-odd nuclei. The projection on an odd number of particles leads to a sign problem in SMMC. We discuss a novel method to calculate state densities in odd-even and odd-odd nuclei despite the sign problem. (v) State densities versus level densities. The SMMC approach has been used extensively to calculate state densities. However, experiments often measure level densities (where levels are counted without including their spin degeneracies.) A spin projection method enables us to also calculate level densities in SMMC. We have calculated the SMMC level density of 162 Dy and found it to agree well with experiments

Techniques of nuclear structure calculations

International Nuclear Information System (INIS)

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)

Evaluation of mixing rules for VLE calculations

International Nuclear Information System (INIS)

Adachi, Y.; Chung, W.K.; Lu, B.C.Y.; Yu, J.M.

1983-01-01

This chapter calculates vapor-liquid equilibrium (VLE) values for a number of binary systems of cryogenic interest, including hydrogen- and helium-containing mixtures, by means of several selected cubic equations of state using different sets of mixing rules. The aim is to test the capabilities of these equations for representing VLE values for the selected mixtures, and to identify and recommend the most suitable equation of state together with its compatible mixing rules for the desired data representation. It is determined that the conventional mixing rules together with the modified van der Waals equation, or the four-parameter equation, are suitable for calculating VLE values for the selected systems at cryogenic conditions. The Peng-Robinson and four-parameter equations may yield slightly better results for helium-containing systems

Practical calculations of quantum breakup cross sections

International Nuclear Information System (INIS)

McCurdy, C. W.; Rescigno, T. N.

2000-01-01

The Schroedinger equation is solved numerically using the method of exterior complex scaling for several models of the breakup of an atom by electron impact. Using the accurate wave functions thereby obtained for these model problems, several well-known integral expressions for quantum-mechanical breakup amplitudes are tested. It is shown that some formally correct integral expressions for the breakup amplitudes can yield numerically unstable or poorly convergent results. Calculations are presented for a case with simple exponential potentials and a case in which a metastable state of the target, analogous to an autoionizing state, can decay into the breakup channel. For cases involving only short-range (non-Coulomb) interactions, alternative expressions can be found that are stable in calculations of practical scale. (c) 2000 The American Physical Society

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

Science.gov (United 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.

Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

Energy Technology Data Exchange (ETDEWEB)

Casanovas, Jordi [Departament de Quimica, Escola Politecnica Superior, Universitat de Lleida, c/Jaume II No 69, Lleida E-25001 (Spain); Jacquemin, Denis [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium)], E-mail: denis.jacquemin@fundp.ac.be; Perpete, Eric A. [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium); Aleman, Carlos [Departament d' Enginyeria Quimica, E. T. S. d' Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028 (Spain)], E-mail: carlos.aleman@upc.edu

2008-12-10

Quantum mechanical calculations have been used to investigate the conformation, molecular geometry, basicity and spectroscopic properties of fluorescein isothiocyanate in both the gas-phase and aqueous solution. Specifically, calculations have been performed considering the neutral, monoanionic and dianionic forms of this important fluorescent compound. Results reveal that for the neutral form multiple conformational states are possible, all them with significant contributions, and the stability of the different conformers is similar in the gas-phase and aqueous solution. Calculation of the excitation energies revealed that spectroscopic properties are very sensitive to the relaxation effect in solution. A good agreement has been reached obtained between the experimental and theoretical values derived from time-dependent density functional theory methods for the neutral form, whereas for charged species the calculations fail to accurately reproduce the measured trends.

Prospects for first-principle calculations of scintillator properties

International Nuclear Information System (INIS)

Derenzo, Stephen E.; Weber, Marvin J.

1999-01-01

Several scintillation processes can be modeled from first principles using quantum chemistry cluster calculations and recently available high-performance computers. These processes include the formation of excitons and trapping centers, the diffusion of ionization energy (electrons and holes) through a host crystal, and the efficient capture of these carriers by an activator atom to form a luminous, non-quenched excited state. As examples of such calculations, results are presented for (1) hole transport in the known scintillator host crystal CsI, (2) hole trapping in the non-scintillator PbF 2 , (3) hole transport in the experimentally unexplored PbF 4 , and (4) the electronic nature of excited states of CsI : Tl and CsI : Na

Relativistic quasiparticle random-phase approximation calculation of total muon capture rates

International Nuclear Information System (INIS)

Marketin, T.; Paar, N.; Niksic, T.; Vretenar, D.

2009-01-01

The relativistic proton-neutron quasiparticle random phase approximation (pn-RQRPA) is applied in the calculation of total muon capture rates on a large set of nuclei from 12 C to 244 Pu, for which experimental values are available. The microscopic theoretical framework is based on the relativistic Hartree-Bogoliubov (RHB) model for the nuclear ground state, and transitions to excited states are calculated using the pn-RQRPA. The calculation is fully consistent, i.e., the same interactions are used both in the RHB equations that determine the quasiparticle basis, and in the matrix equations of the pn-RQRPA. The calculated capture rates are sensitive to the in-medium quenching of the axial-vector coupling constant. By reducing this constant from its free-nucleon value g A =1.262 by 10% for all multipole transitions, the calculation reproduces the experimental muon capture rates to better than 10% accuracy.

Pressure calculations in nanochannel gas flows

NARCIS (Netherlands)

Kim, J.H.; Frijns, A.J.H.; Nedea, S.V.; Steenhoven, van A.A.; Frijns, A.J.H.; Valougeorgis, D.; Colin, S.; Baldas, L.

2012-01-01

In this research, pressure driven flow within a nanochannel is studied for argon in rarefied gas states. A Molecular Dynamics simulation is used to resolve the density and stress variations. Normal stress calculations are based on Irving-Kirkwood method, which divides the stress tensor into its

Complex-scaling of screened Coulomb potentials for resonance calculations utilizing the modified Bessel functions

Science.gov (United States)

Jiao, Li-Guang; Ho, Yew Kam

2014-05-01

The screened Coulomb potential (SCP) has been extensively used in atomic physics, nuclear physics, quantum chemistry and plasma physics. However, an accurate calculation for atomic resonances under SCP is still a challenging task for various methods. Within the complex-scaling computational scheme, we have developed a method utilizing the modified Bessel functions to calculate doubly-excited resonances in two-electron atomic systems with configuration interaction-type basis. To test the validity of our method, we have calculated S- and P-wave resonance states of the helium atom with various screening strengths, and have found good agreement with earlier calculations using different methods. Our present method can be applied to calculate high-lying resonances associated with high excitation thresholds of the He+ ion, and with high-angular-momentum states. The derivation and calculation details of our present investigation together with new results of high-angular-momentum states will be presented at the meeting. Supported by NSC of Taiwan.

Thermal hydraulic calculation of STORM facility using GOTHIC code

International Nuclear Information System (INIS)

Pevec, D.; Grgic, D.; Prah, M.

1995-01-01

Benchmark calculation CTI defined in frame of STORM experimental programme is used to prove that the GOTHIC code is capable to predict behaviour of experimental facility with reasonable accuracy. GOTHIC code is developed mainly for containment calculation. In this situation it is successfully used for calculation of one dimensional flow of steam and noncondensable mixture. Steady state distributions of pressure, temperature and the velocity of gas along facility are consistent with results obtained by other benchmark participants. (author)

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

Energy Technology Data Exchange (ETDEWEB)

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.)

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

International Nuclear Information System (INIS)

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.)

An Adaptive Nonlinear Basal-Bolus Calculator for Patients With Type 1 Diabetes

DEFF Research Database (Denmark)

Boiroux, Dimitri; Aradóttir, Tinna Björk; Nørgaard, Kirsten

2017-01-01

size. Following meal announcements, the meal compartment and the meal time constant are estimated, otherwise insulin sensitivity is estimated. Results : We compare the performance of a conventional linear bolus calculator with the proposed bolus calculator. The proposed basal-bolus calculator......Background : Bolus calculators help patients with type 1 diabetes to mitigate the effect of meals on their blood glucose by administering a large amount of insulin at mealtime. Intraindividual changes in patients physiology and nonlinearity in insulin-glucose dynamics pose a challenge...... glucose monitor (CGM). The basal rate is determined by calculating the steady state of the model and is adjusted once a day before breakfast. The bolus size is determined by optimizing the postprandial glucose values based on an estimate of the insulin sensitivity and states, as well as the announced meal...

Theoretical calculations of electron-impact and radiative processes in atoms

International Nuclear Information System (INIS)

Pindzola, M.S.

1975-01-01

Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated

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

International Nuclear Information System (INIS)

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

Crystallized Schroedinger cat states

International Nuclear Information System (INIS)

Castanos, O.; Lopez-Pena, R.; Man'ko, V.I.

1995-01-01

Crystallized Schroedinger cat states (male and female) are introduced on the base of extension of group construction for the even and odd coherent states of the electromagnetic field oscillator. The Wigner and Q functions are calculated and some are plotted for C 2 , C 3 , C 4 , C 5 , C 3v Schroedinger cat states. Quadrature means and dispersions for these states are calculated and squeezing and correlation phenomena are studied. Photon distribution functions for these states are given explicitly and are plotted for several examples. A strong oscillatory behavior of the photon distribution function for some field amplitudes is found in the new type of states

Calculation on the heat of gasification for the saturated liquid of D2

International Nuclear Information System (INIS)

Ge Fangfang; China Academy of Engineering Physics, Mianyang; Zhu Zhenghe; Wang Hongbin; Zhou Weimin; Chen Hao; Liu Hongjie

2005-01-01

In general, the saturated stream is regarded as the ideal gas for calculating the heat of gasification for the saturated liquid. However, the result of calculation was not consistent with the general law if D 2 was treated as the ideal gas under T c =38.34 K, the critical temperature. Considering the change of the volume from the liquid state to the gas state, this paper implored the Clapeyron differential equation and the equation of vapor-liquid equilibrium, and then obtained the heat of gasification and the entropy from 20 K to 38 K and the saturation curve. The method avoided regarding the saturate gas D 2 as the ideal gas and ignoring the volume change from the liquid state to the gas state, improving the calculation exactitude. (authors)

Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation study

International Nuclear Information System (INIS)

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

Magnetism of hexagonal close-packed nickel calculated by full-potential linearized augmented plane wave method

International Nuclear Information System (INIS)

Tian, F.; Tian, H.; Whitmore, L.; Ye, L.Y.

2015-01-01

The energy dependent on volume of hexagonal close-packed (hcp) nickel with different magnetism is calculated by full-potential linearized augmented plane wave method. Based on the calculation ferromagnetic state is found to be the most stable state. The magnetic moment of hcp Ni is calculated and compared to those calculated by different pseudo-potential methods. Furthermore, it is also compared to that of face-centered cubic (fcc) one with the reason discussed

Science in Action: National Stormwater Calculator (SWC) ...

Science.gov (United States)

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.

Nuclide Inventory Calculation Using MCNPX for Wolsung Unit 1 Reactor Decommissioning

Energy Technology Data Exchange (ETDEWEB)

Rabir, Mohamad Hairie; Noh, Kyoung Ho; Hah, Chang Joo [KEPCO International Nuclear Graduate School, Daejeon (Korea, Republic of)

2014-05-15

The CINDER90 computation process involves utilizing linear Markovian chains to determine the time dependent nuclide densities. The CINDER90 depletion algorithm is implemented the MCNPX code package. The coupled depletion process involves a Monte-Carlo steady-state reaction rate calculation linked to a deterministic depletion calculation. The process is shown in Fig.1. MCNPX runs a steady state calculation to determine the system eigenvalue collision densities, recoverable energies from fission and neutrons per fission events. In order to generate number densities for the next time step, the CINDER90 code takes the MCNPX generated values and performs a depletion calculation. MCNPX then takes the new number densities and caries out a new steady-stated calculation. The process repeats itself until the final time step. This paper describe the preliminary source term and nuclide inventory calculation of Candu single fuel channel using MCNPX, as a part of the activities to support the equilibrium core model development and decommissioning evaluation process of a Candu reactor. The aim of this study was to apply the MCNPX code for source term and nuclide inventory calculation of Candu single fuel channel. Nuclide inventories as a function of burnup will be used to model an equilibrium core for Candu reactor. The core lifetime neutron fluence obtained from the model is used to estimate radioactivity at the stage of decommisioning. In general, as expected, the actinides and fission products build up increase with increasing burnup. Despite the fact that the MCNPX code is still in development we can conclude that the code is capable of obtaining relevant results in burnup and source term calculation. It is recommended that in the future work, the calculation has to be verified on the basis of experimental data or comparison with other codes.

Calculational examination of the Baneberry event

International Nuclear Information System (INIS)

Terhune, R.W.; Glenn, H.D.; Burton, D.E.; McKague, H.L.; Rambo, J.T.

1977-01-01

On December 18, 1970, Baneberry, a 10-kt nuclear device, was detonated at a depth of 278 m in hole U8d at the Nevada Test Site. A shock-induced fissure near ground zero opened and vented radioactive gases and debris into the atmosphere. This report presents the calculational results describing the sequence of dynamic phenomena that produced the vent. The calculations predict the long positive velocity pulse and the surface motion that were observed experimentally. The surface fissure through which the material vented is the same radial distance from ground zero as the maximum horizontal displacement is calculated to be. The calculations predict a final cavity radius that is very close to the measured Baneberry cavity radius. Finally, the calculations indicate that an open fracture path runs from the cavity to the Baneberry Fault, up the fault to the spall region, and then vertically to the surface. This was the vent path predicted by calculations and is consistent with the vent path found from the radioactivity in postshot drill holes. Because of our extensions in computational capabilities, we believe this report advances the state of the art for numerical simulation of the containment problems associated with underground nuclear tests

Comparison of hardenability calculation methods of the heat-treatable constructional steels

Energy Technology Data Exchange (ETDEWEB)

Dobrzanski, L.A.; Sitek, W. [Division of Tool Materials and Computer Techniques in Metal Science, Silesian Technical University, Gliwice (Poland)

1995-12-31

Evaluation has been made of the consistency of calculation of the hardenability curves of the selected heat-treatable alloyed constructional steels with the experimental data. The study has been conducted basing on the analysis of present state of knowledge on hardenability calculation employing the neural network methods. Several calculation examples and comparison of the consistency of calculation methods employed are included. (author). 35 refs, 2 figs, 3 tabs.

Quantum mechanical methods for calculation of force constants

International Nuclear Information System (INIS)

Mullally, D.J.

1985-01-01

The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented

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

International Nuclear Information System (INIS)

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).

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

International Nuclear Information System (INIS)

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).

NEXAFS spectroscopy of ionic liquids: experiments versus calculations.

Science.gov (United States)

Fogarty, Richard M; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt-Talbot, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Bourne, Richard A; Chamberlain, Thomas W; Vander Hoogerstraete, Tom; Thompson, Paul B J; Hunt, Patricia A; Besley, Nicholas A; Lovelock, Kevin R J

2017-11-29

Experimental near edge X-ray absorption fine structure (NEXAFS) spectra are reported for 12 ionic liquids (ILs) encompassing a range of chemical structures for both the sulfur 1s and nitrogen 1s edges and compared with time-dependent density functional theory (TD-DFT) calculations. The energy scales for the experimental data were carefully calibrated against literature data. Gas phase calculations were performed on lone ions, ion pairs and ion pair dimers, with a wide range of ion pair conformers considered. For the first time, it is demonstrated that TD-DFT is a suitable method for simulating NEXAFS spectra of ILs, although the number of ions included in the calculations and their conformations are important considerations. For most of the ILs studied, calculations on lone ions in the gas phase were sufficient to successfully reproduce the experimental NEXAFS spectra. However, for certain ILs - for example, those containing a protic ammonium cation - calculations on ion pairs were required to obtain a good agreement with experimental spectra. Furthermore, significant conformational dependence was observed for the protic ammonium ILs, providing insight into the predominant liquid phase cation-anion interactions. Among the 12 investigated ILs, we find that four have an excited state that is delocalised across both the cation and the anion, which has implications for any process that depends on the excited state, for example, radiolysis. Considering the collective experimental and theoretical data, we recommend that ion pairs should be the minimum number of ions used for the calculation of NEXAFS spectra of ILs.

Method for consequence calculations for severe accidents

International Nuclear Information System (INIS)

Nielsen, F.

1988-07-01

This report was commissioned by the Swedish State Power Board. The report contains a calculation of radiation doses in the surroundings caused by a theoretical core meltdown accident at Forsmark reactor No 3. The accident sequence chosen for the calculating was a release caused by total power failure. The calculations were made by means of the PLUCON4 code. Meteorological data for two years from the Forsmark meteorological tower were analysed to find representative weather situations. As typical weather, Pasquill D was chosen with a wind speed of 5 m/s, and as extreme weather, Pasquill F with a wind speed of 2 m/s. 23 tabs., 37 ills., 20 refs. (author)

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

Science.gov (United States)

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.

Delayed Neutron Fraction (beta-effective) Calculation for VVER 440 Reactor

International Nuclear Information System (INIS)

Hascik, J.; Michalek, S.; Farkas, G.; Slugen, V.

2008-01-01

Effective delayed neutron fraction (β eff ) is the main parameter in reactor dynamics. In the paper, its possible determination methods are summarized and a β eff calculation for a VVER 440 power reactor as well as for training reactor VR1 using stochastic transport Monte Carlo method based code MCNP5 is made. The uncertainties in determination of basic delayed neutron parameters lead to the unwished conservatism in the reactor control system design and operation. Therefore, the exact determination of the β eff value is the main requirement in the field of reactor dynamics. The interest in the delayed neutron data accuracy improvement started to increase at the end of 80-ties and the beginning of 90-ties, after discrepancies among the results of experiments and measurements what do you mean differences between different calculation approaches and experimental results. In consequence of difficulties in β eff experimental measurement, this value in exact state is determined by calculations. Subsequently, its reliability depends on the calculation method and the delayed neutron data used. An accurate estimate of β eff is essential for converting reactivity, as measured in dollars, to an absolute reactivity and/or to an absolute k eff . In the past, k eff has been traditionally calculated by taking the ratio of the adjoint- and spectrum-weighted delayed neutron production rate to the adjoint- and spectrum-weighted total neutron production rate. An alternative method has also been used in which β eff is calculated from simple k-eigenvalue solutions. The summary of the possible β eff determination methods can be found in this work and also a calculation of β eff first for the training reactor VR1 in one operation state and then for VVER 440 power reactor in two different operation states are made using the prompt method, by MCNP5 code.(author)

Lattice calculation of nonleptonic charm decays

International Nuclear Information System (INIS)

Simone, J.N.

1991-11-01

The decays of charmed mesons into two body nonleptonic final states are investigated. Weak interaction amplitudes of interest in these decays are extracted from lattice four-point correlation functions using a effective weak Hamiltonian including effects to order G f in the weak interactions yet containing effects to all orders in the strong interactions. The lattice calculation allows a quantitative examination of non-spectator processes in charm decays helping to elucidate the role of effects such as color coherence, final state interactions and the importance of the so called weak annihilation process. For D → Kπ, we find that the non-spectator weak annihilation diagram is not small, and we interpret this as evidence for large final state interactions. Moreover, there is indications of a resonance in the isospin 1/2 channel to which the weak annihilation process contributes exclusively. Findings from the lattice calculation are compared to results from the continuum vacuum saturation approximation and amplitudes are examined within the framework of the 1/N expansion. Factorization and the vacuum saturation approximation are tested for lattice amplitudes by comparing amplitudes extracted from lattice four-point functions with the same amplitude extracted from products of two-point and three-point lattice correlation functions arising out of factorization and vacuum saturation

cas du lac Fetzara, région de Annaba

African Journals Online (AJOL)

ruissellement, elles acquièrent une nouvelle composition différente de celle des eaux de pluie. Les apports par les précipitations météoriques. Chaque mois pluvieux a fait l'objet d'une analyse chimique et une moyenne des concentrations des eaux apportées au lac a été estimée. La quantité des éléments apportés par.

Calculation of the density of liquid radon

International Nuclear Information System (INIS)

Herreman, W.

1980-01-01

Eleven condensed gases were investigated to relate their critical molar volume Vsub(c) to their molar volume Vsub(o)(Vsub(o) is the molar volume where the fluidity phi = 0). From this relationship the critical density of radon was calculated psub(c) = 1613 kg m -3 . From this principle of corresponding states for viscosity and with this value for psub(c) the density for the saturated liquid state of radon was predicted. (author)

Quantum Monte Carlo calculations of light nuclei

International Nuclear Information System (INIS)

Pandharipande, V. R.

1999-01-01

Quantum Monte Carlo methods provide an essentially exact way to calculate various properties of nuclear bound, and low energy continuum states, from realistic models of nuclear interactions and currents. After a brief description of the methods and modern models of nuclear forces, we review the results obtained for all the bound, and some continuum states of up to eight nucleons. Various other applications of the methods are reviewed along with future prospects

Hirarchical emotion calculation model for virtual human modellin - biomed 2010.

Science.gov (United States)

Zhao, Yue; Wright, David

2010-01-01

This paper introduces a new emotion generation method for virtual human modelling. The method includes a novel hierarchical emotion structure, a group of emotion calculation equations and a simple heuristics decision making mechanism, which enables virtual humans to perform emotionally in real-time according to their internal and external factors. Emotion calculation equations used in this research were derived from psychologic emotion measurements. Virtual humans can utilise the information in virtual memory and emotion calculation equations to generate their own numerical emotion states within the hierarchical emotion structure. Those emotion states are important internal references for virtual humans to adopt appropriate behaviours and also key cues for their decision making. A simple heuristics theory is introduced and integrated into decision making process in order to make the virtual humans decision making more like a real human. A data interface which connects the emotion calculation and the decision making structure together has also been designed and simulated to test the method in Virtools environment.

Variational Monte Carlo calculations of nuclear ground states

International Nuclear Information System (INIS)

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

Calculation of vapour pressures over mixed carbide fuels

International Nuclear Information System (INIS)

Joseph, M.; Mathews, C.K.

1988-01-01

Vapour pressure over the uranium-plutonium mixed carbide (Usub(l-p) Pusub(p C) was calculated in the temperature range of 1300-9000 for various compositions (p=0.1 to 0.7). Effects of variation of the sesquicarbide content were also studied. The principle of corresponding states was applied to UC and mixed carbides to obtain the equation of state. (author)

Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

Science.gov (United States)

Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas

2018-02-22

Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Self-consistent calculation of the longitudinal NMR for the Balian--Werthamer and Anderson--Brinkman--Morel states of superfluid 3He

International Nuclear Information System (INIS)

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)

Feasibility study on embedded transport core calculations

International Nuclear Information System (INIS)

Ivanov, B.; Zikatanov, L.; Ivanov, K.

2007-01-01

The main objective of this study is to develop an advanced core calculation methodology based on embedded diffusion and transport calculations. The scheme proposed in this work is based on embedded diffusion or SP 3 pin-by-pin local fuel assembly calculation within the framework of the Nodal Expansion Method (NEM) diffusion core calculation. The SP 3 method has gained popularity in the last 10 years as an advanced method for neutronics calculation. NEM is a multi-group nodal diffusion code developed, maintained and continuously improved at the Pennsylvania State University. The developed calculation scheme is a non-linear iteration process, which involves cross-section homogenization, on-line discontinuity factors generation, and boundary conditions evaluation by the global solution passed to the local calculation. In order to accomplish the local calculation, a new code has been developed based on the Finite Elements Method (FEM), which is capable of performing both diffusion and SP 3 calculations. The new code will be used in the framework of the NEM code in order to perform embedded pin-by-pin diffusion and SP 3 calculations on fuel assembly basis. The development of the diffusion and SP 3 FEM code is presented first following by its application to several problems. Description of the proposed embedded scheme is provided next as well as the obtained preliminary results of the C3 MOX benchmark. The results from the embedded calculations are compared with direct pin-by-pin whole core calculations in terms of accuracy and efficiency followed by conclusions made about the feasibility of the proposed embedded approach. (authors)

Calculation of helium-like ion dipole susceptibility with account for electron interaction

International Nuclear Information System (INIS)

Pal'chikov, V.G.; Tkachev, A.N.

1989-01-01

Numerical estimations of electron interaction effects are carried out for helium-like ions inserted in a homogeneous electric field. Statistical dipole polarizations and hyperpolarizations are calculated for the main state taking into account corrections of the first order to approximation of noninteracting electrons. Summation according to the full spectrum of intermediate states is carried out by the method of Coulomb-Green functions (CGF), that permitted to use analytical methods to calculate matrix elements of correlation diagrams. When calculating polarizations, relativistic corrections ∼(αZ) 2 , where α - the constant of a fine structure, Z-nucleus charge, are taken into account

A statistical calculation of the β- strength function

International Nuclear Information System (INIS)

Arvieu, R.; Haq, R.U.; Touchard, J.

1976-01-01

A microscopic calculation of the Gamow-Teller strength between the 0 + ground state of 208 Pb and the 1 + particle-hole states of 208 Bi assuming the particle-hole matrix elements as random numbers with some specified distribution, is described. Under certain conditions for the two-body matrix elements, a G.T. resonance occurs. The stability of this collective state along with the accompanying low energy β - -strength tail is studied for various samples of p-h matrix elements [fr

State distribution and reliability of some multi- state systems with ...

African Journals Online (AJOL)

mn : G series systems and second, the multi-state consecutive kn-out-of-mn : G parallel systems (see denitions 1 and 2).We begin by giving a non recursive formula which calculates the state distribution and the reliability of multi-state ...

Hybrid Reduced Order Modeling Algorithms for Reactor Physics Calculations

Science.gov (United States)

Bang, Youngsuk

Reduced order modeling (ROM) has been recognized as an indispensable approach when the engineering analysis requires many executions of high fidelity simulation codes. Examples of such engineering analyses in nuclear reactor core calculations, representing the focus of this dissertation, include the functionalization of the homogenized few-group cross-sections in terms of the various core conditions, e.g. burn-up, fuel enrichment, temperature, etc. This is done via assembly calculations which are executed many times to generate the required functionalization for use in the downstream core calculations. Other examples are sensitivity analysis used to determine important core attribute variations due to input parameter variations, and uncertainty quantification employed to estimate core attribute uncertainties originating from input parameter uncertainties. ROM constructs a surrogate model with quantifiable accuracy which can replace the original code for subsequent engineering analysis calculations. This is achieved by reducing the effective dimensionality of the input parameter, the state variable, or the output response spaces, by projection onto the so-called active subspaces. Confining the variations to the active subspace allows one to construct an ROM model of reduced complexity which can be solved more efficiently. This dissertation introduces a new algorithm to render reduction with the reduction errors bounded based on a user-defined error tolerance which represents the main challenge of existing ROM techniques. Bounding the error is the key to ensuring that the constructed ROM models are robust for all possible applications. Providing such error bounds represents one of the algorithmic contributions of this dissertation to the ROM state-of-the-art. Recognizing that ROM techniques have been developed to render reduction at different levels, e.g. the input parameter space, the state space, and the response space, this dissertation offers a set of novel

Experimental verification of stored energy calculations

International Nuclear Information System (INIS)

Hann, C.R.; Christensen, J.A.; Lanning, D.D.; Marshall, R.K.; Williford, R.E.

1975-01-01

A description is provided of irradiation tests designed to provide data needed to verify existing steady state fuel performance codes. The tests are being conducted in the Halden Reactor, and are designed to provide data pertinent to stored energy calculations over a range of linear heat ratings utilized in contemporary power reactors

Failure Probability Calculation Method Using Kriging Metamodel-based Importance Sampling Method

Energy Technology Data Exchange (ETDEWEB)

Lee, Seunggyu [Korea Aerospace Research Institue, Daejeon (Korea, Republic of); Kim, Jae Hoon [Chungnam Nat’l Univ., Daejeon (Korea, Republic of)

2017-05-15

The kernel density was determined based on sampling points obtained in a Markov chain simulation and was assumed to be an important sampling function. A Kriging metamodel was constructed in more detail in the vicinity of a limit state. The failure probability was calculated based on importance sampling, which was performed for the Kriging metamodel. A pre-existing method was modified to obtain more sampling points for a kernel density in the vicinity of a limit state. A stable numerical method was proposed to find a parameter of the kernel density. To assess the completeness of the Kriging metamodel, the possibility of changes in the calculated failure probability due to the uncertainty of the Kriging metamodel was calculated.

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

Science.gov (United States)

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…

On the resolvents methods in quantum perturbation calculations

International Nuclear Information System (INIS)

Burzynski, A.

1979-01-01

This paper gives a systematic review of resolvent methods in quantum perturbation calculations. The case of discrete spectrum of hamiltonian is considered specially (in the literature this is the fewest considered case). The topics of calculations of quantum transitions by using of the resolvent formalism, quantum transitions between states from particular subspaces, the shifts of energy levels, are shown. The main ideas of stationary perturbation theory developed by Lippmann and Schwinger are considered too. (author)

Calculation of Direct photon production in nuclear collisions

CERN Document Server

Cepila, J

2012-01-01

Prompt photons produced in a hard reaction are not expected to be accompanied by any final state interaction, either energy loss or absorption and one should not expect any nuclear effects at high pT . However, data from the PHENIX experiment indicates large-pT suppression in d+Au and central Au+Au collisions that cannot be accompanied by coherent phenomena. We propose a mechanism based on the energy sharing problem at large pT near the kinematic limit that is induced by multiple initial state interactions and that improves the agreement of calculations with PHENIX data. We calculate inclusive direct photon production cross sections in p+p collisions at RHIC and LHC energies using the color dipole approach without any additional parameter. Our predictions are in good agreement with the available data. Within the same framework, we calculate direct photon production rates in d+A and A+A collisions at RHIC energy. We also provide predictions for the same process in p+A collisions at LHC energy. Since the kinema...

Calculation of power density with MCNP in TRIGA reactor

International Nuclear Information System (INIS)

Snoj, L.; Ravnik, M.

2006-01-01

Modern Monte Carlo codes (e.g. MCNP) allow calculation of power density distribution in 3-D geometry assuming detailed geometry without unit-cell homogenization. To normalize MCNP calculation by the steady-state thermal power of a reactor, one must use appropriate scaling factors. The description of the scaling factors is not adequately described in the MCNP manual and requires detailed knowledge of the code model. As the application of MCNP for power density calculation in TRIGA reactors has not been reported in open literature, the procedure of calculating power density with MCNP and its normalization to the power level of a reactor is described in the paper. (author)

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

Institute of Scientific and Technical Information of China (English)

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.

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

International Nuclear Information System (INIS)

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

The DC electrical conductivity calculation purely from the dissipative component of the AC conductivity III. statistical ensemble inherent to state with DC current

International Nuclear Information System (INIS)

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)

Parallel computer calculation of quantum spin lattices

International Nuclear Information System (INIS)

Lamarcq, J.

1998-01-01

Numerical simulation allows the theorists to convince themselves about the validity of the models they use. Particularly by simulating the spin lattices one can judge about the validity of a conjecture. Simulating a system defined by a large number of degrees of freedom requires highly sophisticated machines. This study deals with modelling the magnetic interactions between the ions of a crystal. Many exact results have been found for spin 1/2 systems but not for systems of other spins for which many simulation have been carried out. The interest for simulations has been renewed by the Haldane's conjecture stipulating the existence of a energy gap between the ground state and the first excited states of a spin 1 lattice. The existence of this gap has been experimentally demonstrated. This report contains the following four chapters: 1. Spin systems; 2. Calculation of eigenvalues; 3. Programming; 4. Parallel calculation

Mining on Big Data Using Hadoop MapReduce Model

Science.gov (United States)

Salman Ahmed, G.; Bhattacharya, Sweta

2017-11-01

Customary parallel calculations for mining nonstop item create opportunity to adjust stack of similar data among hubs. The paper aims to review this process by analyzing the critical execution downside of the common parallel recurrent item-set mining calculations. Given a larger than average dataset, data apportioning strategies inside the current arrangements endure high correspondence and mining overhead evoked by repetitive exchanges transmitted among registering hubs. We tend to address this downside by building up a learning apportioning approach referred as Hadoop abuse using the map-reduce programming model. All objectives of Hadoop are to zest up the execution of parallel recurrent item-set mining on Hadoop bunches. Fusing the comparability metric and furthermore the locality-sensitive hashing procedure, Hadoop puts to a great degree comparative exchanges into an information segment to lift neighborhood while not making AN exorbitant assortment of excess exchanges. We tend to execute Hadoop on a 34-hub Hadoop bunch, driven by a decent change of datasets made by IBM quest market-basket manufactured data generator. Trial uncovers the fact that Hadoop contributes towards lessening system and processing masses by the uprightness of dispensing with excess exchanges on Hadoop hubs. Hadoop impressively outperforms and enhances the other models considerably.

Calculation of NPP pipeline seismic stability

International Nuclear Information System (INIS)

Kirillov, A.P.; Ambriashvili, Yu.K.; Kaliberda, I.V.

1982-01-01

A simplified design procedure of seismic pipeline stability of NPP at WWER reactor is described. The simplified design procedure envisages during the selection and arrangement of pipeline saddle and hydraulic shock absorbers use of method of introduction of resilient mountings of very high rigidity into the calculated scheme of the pipeline and performance of calculations with step-by-step method. It is concluded that the application of the design procedure considered permits to determine strains due to seismic loads, to analyze stressed state in pipeline elements and supporting power of pipe-line saddle with provision for seismic loads to plan measures on seismic protection

Method for consequence calculations for severe accidents

International Nuclear Information System (INIS)

Nielsen, F.; Thykier-Nielsn, S.

1987-03-01

This report was commissioned by the Swedish State Power Board. The report contains a calculation of radiation doses in the surroundings caused by a theoretical core meltdown accident at Forsmark reactor No 3. The assumption used for the calculations were a 0.06% release of iodine and cesium corresponding to a 0.1% release through the FILTRA plant at Barsebaeck. The calculations were made by means of the PLUCON4 code. Meteorological data for two years from the Forsmark meteorological tower were analysed to find representative weather situations. As typical weather pasquill D was chosen with wind speed 5 m/s, and as extreme weather, Pasquill F with wind speed 2 m/s. 23 tabs., 36 ills., 21 refs. (author)

Evaluation bases for calculation methods in radioecology

International Nuclear Information System (INIS)

Bleck-Neuhaus, J.; Boikat, U.; Franke, B.; Hinrichsen, K.; Hoepfner, U.; Ratka, R.; Steinhilber-Schwab, B.; Teufel, D.; Urbach, M.

1982-03-01

The seven contributions in this book deal with the state and problems of radioecology. In particular it analyses: The propagation of radioactive materials in the atmosphere, the transfer of radioactive substances from the soil into plants, respectively from animal feed into meat, the exposure pathways for, and high-risk groups of the population, the uncertainties and the band width of the ingestion factor, as well as the treatment of questions of radioecology in practice. The calculation model is assessed and the difficulty evaluated of laying down data in the general calculation basis. (DG) [de

Gamma-point lattice free energy estimates from O(1) force calculations

DEFF Research Database (Denmark)

Voss, Johannes; Vegge, Tejs

2008-01-01

We present a new method for estimating the vibrational free energy of crystal (and molecular) structures employing only a single force calculation, for a particularly displaced configuration, in addition to the calculation of the ground state configuration. This displacement vector is the sum...

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

International Nuclear Information System (INIS)

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

Sérologie palustre: quel apport dans un pays d’endémie palustre comme la Côte d’Ivoire?

Science.gov (United States)

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

Nuclear structure calculations in the dynamic-interaction propagator approach

International Nuclear Information System (INIS)

Engelbrecht, C.A.; Hahne, F.J.W.; Heiss, W.D.

1978-01-01

The dynamic-interaction propagator approach provides a natural method for the handling of energy-dependent effective two-body interactions induced by collective excitations of a many-body system. In this work this technique is applied to the calculation of energy spectra and two-particle strengths in mass-18 nuclei. The energy dependence is induced by the dynamic exchange of the lowest 3 - octupole phonon in O 16 , which is described within a normal static particle-hole RPA. This leads to poles in the two-body self-energy, which can be calculated if other fermion lines are restricted to particle states. The two-body interaction parameters are chosen to provide the correct phonon energy and reasonable negative-parity mass-17 and positive-parity mass-18 spectra. The fermion lines must be dressed consistently with the same exchange phonon to avoid redundant solutions or ghosts. The negative-parity states are then calculated in a parameter-free way which gives good agreement with the observed spectra [af

Wind turbine sound pressure level calculations at dwellings.

Science.gov (United States)

Keith, Stephen E; Feder, Katya; Voicescu, Sonia A; Soukhovtsev, Victor; Denning, Allison; Tsang, Jason; Broner, Norm; Leroux, Tony; Richarz, Werner; van den Berg, Frits

2016-03-01

This paper provides calculations of outdoor sound pressure levels (SPLs) at dwellings for 10 wind turbine models, to support Health Canada's Community Noise and Health Study. Manufacturer supplied and measured wind turbine sound power levels were used to calculate outdoor SPL at 1238 dwellings using ISO [(1996). ISO 9613-2-Acoustics] and a Swedish noise propagation method. Both methods yielded statistically equivalent results. The A- and C-weighted results were highly correlated over the 1238 dwellings (Pearson's linear correlation coefficient r > 0.8). Calculated wind turbine SPLs were compared to ambient SPLs from other sources, estimated using guidance documents from the United States and Alberta, Canada.

Review on theoretical calculation of the magnetite solubility

International Nuclear Information System (INIS)

Kim, Myongjin; Kim, Hongpyo

2013-01-01

FAC is influenced by many factors such as water chemistry (temperature, pH, dissolved oxygen (D. O.) in a solution, and etc.), chemical composition of carbon steel, and fluid dynamics. Magnetite is formed at the inner surface of carbon steel, and protects the integrity of pipes from the damage. The magnetite has a stable state at each equilibrium condition, so that it can be dissolved into the fluid under conditions that satisfy the equilibrium state. The iron solubility can be calculated by considering the reaction equilibrium constants for prediction of a change in the magnetite layer. In the present work, studies on the magnetite solubility were reviewed for the theoretical calculation of magnetite, and iron solubility data were compared to find the proper solubility values of each study

New approach to multishell calculations in multiple angular momentum coupling schemes

International Nuclear Information System (INIS)

Chen, J.; Novoselsky, A.; Vallieres, M.; Gilmore, R.

1989-01-01

The procedure developed recently to calculate single-shell wave functions and matrix elements for multiple angular momentum shell-model calculations is extended to the multishell case. This was based on a factorization procedure introduced by Jahn. As a consequence of the factorization, coefficients of fractional parentage between states of arbitrary symmetry must be constructed to build up single-shell N-particle states from single-shell N-1-particle states. Multishell N-particle states are built up recursively from multishell N-1-particle states by using outer-product isoscalar factors. Symmetrized multishell states in one angular momentum subspace are combined with states of conjugate symmetry in a second angular momentum subspace to construct fermion wave functions. This is done using inner-product isoscalar factors. The coefficients of fractional parentage, outer-product isoscalar factors, and inner-product isoscalar factors are computed recursively using a matrix diagonalization algorithm. Shell-model matrix elements are constructed from these factors by using a new sum over path overlaps method. This computational procedure involving factorization is substantially more efficient than computational procedures which do not exploit factorization

Calculation of correlation between spins in a magnetic substance; Calcul des correlations entre spins dans une substance magnetique

Energy Technology Data Exchange (ETDEWEB)

Gennes, P.G. de [Commissariat a l' Energie Atomique, Saclay (France)

1959-07-01

The report states an elementary calculation of the correlation between spins in a magnetic substance, and particularly of their asymptotic form with regard to relatively wide-spaced spins. This permits the determination of the phenomenological parameters introduced by Var Hove to describe the magnetic scatter of neutrons in the critical opalescent area. (author) [French] On donne un calcul elementaire des correlations entre spins dans une substance magnetique, et notamment de leur forme asymptotique pour des spins assez eloignes. Ceci permet de determiner les parametres phenomenologiques introduits par Van Hove pour decrire la diffusion magnetique des neutrons dans la region d'opalescence critique. (auteur)

Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms

International Nuclear Information System (INIS)

Master, Cyrus P.; Yamaguchi, Fumiko; Yamamoto, Yoshihisa

2003-01-01

Ensemble quantum algorithms are well suited to calculate estimates of the energy spectra for spin-lattice systems. Based on the phase estimation algorithm, these algorithms efficiently estimate discrete Fourier coefficients of the density of states. Their efficiency in calculating the free energy per spin of general spin lattices to bounded error is examined. We find that the number of Fourier components required to bound the error in the free energy due to the broadening of the density of states scales polynomially with the number of spins in the lattice. However, the precision with which the Fourier components must be calculated is found to be an exponential function of the system size

Many body perturbation calculations of photoionization

International Nuclear Information System (INIS)

Kelly, H.P.

1979-01-01

The application of many body perturbation theory to the calculation of atomic photoionization cross sections is reviewed. The choice of appropriate potential for the single-particle state is discussed and results are presented for several atoms including resonance structure. In addition to single photoionization, the process of double photoionization is considered and is found to be significant. (Auth.)

Calculation of health risks from spent-nuclear-fuel transportation accidents

International Nuclear Information System (INIS)

Chen, S.Y.; Yuan, Y.C.

1987-01-01

Models developed to analyze potential radiological health risks from various accident scenarios during transportation of spent nuclear fuels are described. The models are designed both for detailed route-specific risk analyses and for use in conducting overall risk analyses for route selection and related decision-making activities. The radiological risks calculated include individual dose commitments, collective dose commitments, and long-term (100-year) environmental dose commitments to a population following release of radioactivity. To facilitate route-specific analysis, a state-level database was developed and incorporated into the model. Route-specific analysis is demonstrated by the calculation of radiological risks resulting from various accident scenarios, as postulated by the recent US Nuclear Regulatory Commission Modal Study, for four representative states selected from various regions of the United States. 10 refs., 3 figs., 3 tabs

Muonic-hydrogen molecular bound states, quasibound states, and resonances in the Born-Oppenheimer approximation

International Nuclear Information System (INIS)

Jackson, J.D.

1994-01-01

The Born-Oppenheimer approximation is used as an exploratory tool to study bound states, quasibound states, and scattering resonances in muon (μ)--hydrogen (x)--hydrogen (y) molecular ions. Our purpose is to comment on the existence and nature of the narrow states reported in three-body calculations, for L=0 and 1, at approximately 55 eV above threshold and the family of states in the same partial waves reported about 1.9 keV above threshold. We first discuss the motivation for study of excited states beyond the well-known and well-studied bound states. Then we reproduce the energies and other properties of these well-known states to show that, despite the relatively large muon mass, the Born-Oppenheimer approximation gives a good, semiquantitative description containing all the essential physics. Born-Oppenheimer calculations of the s- and p-wave scattering of d-(dμ), d-(tμ), and t-(tμ) are compared with the accurate three-body results, again with general success. The places of disagreement are understood in terms of the differences in location of slightly bound (or unbound) states in the Born-Oppenheimer approximation compared to the accurate three-body calculations

Microscopic calculation of the 4He system

International Nuclear Information System (INIS)

Hofmann, H.M.

1996-01-01

We report on a consistent, microscopic calculation of the bound and scattering states in the 4 He system employing a realistic nucleon-nucleon potential in the framework of the resonating group model (RGM). We present for comparison with these microscopic RGM calculations the results from a charge-independent, Coulomb-corrected R-matrix analysis of all types of data for reactions in the A=4 system. Comparisons are made between the phase shifts, and with a selection of measurements from each reaction, as well as between the resonance spectra obtained from both calculations. In general, the comparisons are favorable, but distinct differences are observed between the RGM calculations and some of the polarisation data. The partial-wave decomposition of the experimental data produced by the R-matrix analysis shows that these differences can be attributed to just a few S-matrix elements, for which inadequate tensor-force strength in the N-N interaction used appears to be responsible. (orig.)

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

International Nuclear Information System (INIS)

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

Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

Science.gov (United States)

Heislbetz, Sandra; Rauhut, Guntram

2010-03-28

A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

Use of the Local Variation Methods for Nuclear Design Calculations

International Nuclear Information System (INIS)

Zhukov, A.I.

2006-01-01

A new problem-solving method for steady-state equations, which describe neutron diffusion, is presented. The method bases on a variation principal for steady-state diffusion equations and direct search the minimum of a corresponding functional. Benchmark problem calculation for power of fuel assemblies show ∼ 2% relative accuracy

AUS diffusion module POW checkout - 1- and 2-dimensional kinetics calculations

International Nuclear Information System (INIS)

Pollard, J.P.

1977-01-01

POW is the diffusion module 'workhorse' of the AUS reactor neutronics modular code system; its steady state calculations have been checked out against other diffusion codes (particularly CRAM and GOG). Checkout of kinetic aspects, however, is difficult as kinetic codes are not freely available. In this report POW has been checked against three benchmark calculations as well as a calculation on the 100 KW Argonaut reactor Moata. (author)

Calculation of electromagnetic observables in few-body systems

International Nuclear Information System (INIS)

Gibson, B.F.

1986-10-01

An introduction to the calculation of electromagnetic observables in few-body systems is given by studying two examples in the trinucleon system: (1) the elastic electron scattering charge form factor in configuration space and momentum space and (2) the two-body photodisintegration of 3 H leading to a neutron-deuteron final state in a separable potential formalism. In the discussion of charge form factor calculations, a number of related topics are touched upon: the relation of structure in Psi to the properties of simple NN forces, the Faddeev and Schroedinger solution to the harmonic oscillator problem, the Rosenbluth formula for electron scattering from a spin-1/2 nuclear target (e.g., the proton or 3 H), and the charge density operator. Formulae for 3 He and 3 H charge form factors in a central force approximation are given in configuration and momentum space. The physics of these form factors is discussed in light of results from realistic nucleon-nucleon potential model calculations, including the effects of two-pion-exchange three-body force models. Topics covered are the rms charge densities, and the Coulomb energy of 3 He. In the discussion of the 3 H photodisintegration, the Siegert form of the electric dipole operator (in the long wave length limit) is derived as are the separable potential equations which describe the off-shell transition amplitudes which connect nucleon-plus-corrected-pair states. Expressions for the Born amplitudes required to complete the two-body photodisintegration amplitude calculation are given. Numerical results for a model central force problem are discussed and compared with an approximate calculation. Comparisons with 3 H(γ,n)d and 3 He(γ,p)d data are made, and the significant features of the exact theoretical calculation are outlined. 61 refs., 26 figs

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

State cigarette minimum price laws - United States, 2009.

Science.gov (United States)

2010-04-09

Cigarette price increases reduce the demand for cigarettes and thereby reduce smoking prevalence, cigarette consumption, and youth initiation of smoking. Excise tax increases are the most effective government intervention to increase the price of cigarettes, but cigarette manufacturers use trade discounts, coupons, and other promotions to counteract the effects of these tax increases and appeal to price-sensitive smokers. State cigarette minimum price laws, initiated by states in the 1940s and 1950s to protect tobacco retailers from predatory business practices, typically require a minimum percentage markup to be added to the wholesale and/or retail price. If a statute prohibits trade discounts from the minimum price calculation, these laws have the potential to counteract discounting by cigarette manufacturers. To assess the status of cigarette minimum price laws in the United States, CDC surveyed state statutes and identified those states with minimum price laws in effect as of December 31, 2009. This report summarizes the results of that survey, which determined that 25 states had minimum price laws for cigarettes (median wholesale markup: 4.00%; median retail markup: 8.00%), and seven of those states also expressly prohibited the use of trade discounts in the minimum retail price calculation. Minimum price laws can help prevent trade discounting from eroding the positive effects of state excise tax increases and higher cigarette prices on public health.

COVE 2A Benchmarking calculations using NORIA

International Nuclear Information System (INIS)

Carrigan, C.R.; Bixler, N.E.; Hopkins, P.L.; Eaton, R.R.

1991-10-01

Six steady-state and six transient benchmarking calculations have been performed, using the finite element code NORIA, to simulate one-dimensional infiltration into Yucca Mountain. These calculations were made to support the code verification (COVE 2A) activity for the Yucca Mountain Site Characterization Project. COVE 2A evaluates the usefulness of numerical codes for analyzing the hydrology of the potential Yucca Mountain site. Numerical solutions for all cases were found to be stable. As expected, the difficulties and computer-time requirements associated with obtaining solutions increased with infiltration rate. 10 refs., 128 figs., 5 tabs

Ab initio calculations of 3H(d,n)4He fusion

International Nuclear Information System (INIS)

Navratil, Petr; Quaglioni, Sofia

2012-01-01

We build a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the ab initio no-core shell model. In this way, we complement a microscopic-cluster technique with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. We will present the first results of the d- 3 H and d- 3 He fusion calculation obtained within our ab initio approach. We will also discuss our d- 4 He, 3 H- 4 He and 3 H- 3 H scattering calculations and the outline of the extension of the formalism to include three-cluster final states with the goal to calculate the 3 H( 3 H,2n) 4 He cross section

Temperature field calculation for a metal charge of large cylindrical billets

Energy Technology Data Exchange (ETDEWEB)

Korovina, V M; Gurenko, V A; Bashnin, Yu A; Gordeeva, L I; Mernik, E B; Varakin, P I

1979-09-01

The temperature field of cylindrical blanks of 35KhN3MFA steel, cooled separately in the air and as-charged on rolled-out hearth was calculated. The temperature curves of the blanks cooled in the as-charged state were calculated with allowance for the variation of the external temperature with the time. The comparison of the experimental and of the calculated data has shown their satisfactory agreement for all practical purposes. This method of calculation can be used for any other problems with different linear, thermal and physical parameters of blanks.

Chemical state analysis of heat-treated 6, 13-bis(triisopropylsilylethynyl) pentacene investigated by XPS valence band spectra, XANES spectra and first-principles calculation

International Nuclear Information System (INIS)

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)

DFT calculations of the charged states of N@C60 and Fe4 single molecule magnets investigated in tunneling spectroscopy

Science.gov (United States)

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).

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

Science.gov (United States)

Fujita, Takatoshi; Mochizuki, Yuji

2018-04-19

We developed the fragment-based method for calculating nonlocal excitations in large molecular systems. This method is based on the multilayer fragment molecular orbital method and the configuration interaction single (CIS) wave function using localized molecular orbitals. The excited-state wave function for the whole system is described as a superposition of configuration state functions (CSFs) for intrafragment excitations and for interfragment charge-transfer excitations. The formulation and calculations of singlet excited-state Hamiltonian matrix elements in the fragment CSFs are presented in detail. The efficient approximation schemes for calculating the matrix elements are also presented. The computational efficiency and the accuracy were evaluated using the molecular dimers and molecular aggregates. We confirmed that absolute errors of 50 meV (relative to the conventional calculations) are achievable for the molecular systems in their equilibrium geometries. The perturbative electron correlation correction to the CIS excitation energies is also demonstrated. The present theory can compute a large number of excited states in large molecular systems; in addition, it allows for the systematic derivation of a model exciton Hamiltonian. These features are useful for studying excited-state dynamics in condensed molecular systems based on the ab initio electronic structure theory.

Time dependence, complex scaling, and the calculation of resonances in many-electron systems

International Nuclear Information System (INIS)

Nicolaides, C.A.; Beck, D.R.

1978-01-01

The theory deals with certain aspects of the formal properties of atomic and molecular highly excited nonstationary states and the problem of calculating their wave functions, energies, and widths. The conceptual framework is a decay theory based on the consistent definition and calculation of the t = 0 localized state, vertical bar psi 0 >. Given this framework, the following topics are treated: The variational calculation of psi 0 and E 0 using a previously published theory that generalized the projection operator approach to many-electron systems. The exact definition of the resonance energy. The possibility of bound states in the continuum. The relation of psi 0 to the resonance (Gamow) function psi and of the Hamiltonian to the rotated Hamiltonian H(theta) based on the notion of perturbation of boundary conditions in the asymptotic region. The variational calculation of real and complex energies employing matrix elements of H and H 2 with square-integrable and resonance functions. The mathematical structure of the time evolution of vertical bar psi 0 > and the possibility of observing nonexponential decays in certain autoionizing states that are very close to the ionization threshold. A many-body theory of atomic and molecular resonances that employs the coordinate rotation method. 107 references

Modeling and calculation of open carbon dioxide refrigeration system

International Nuclear Information System (INIS)

Cai, Yufei; Zhu, Chunling; Jiang, Yanlong; Shi, Hong

2015-01-01

Highlights: • A model of open refrigeration system is developed. • The state of CO 2 has great effect on Refrigeration capacity loss by heat transfer. • Refrigeration capacity loss by remaining CO 2 has little relation to the state of CO 2 . • Calculation results are in agreement with the test results. - Abstract: Based on the analysis of the properties of carbon dioxide, an open carbon dioxide refrigeration system is proposed, which is responsible for the situation without external electricity unit. A model of open refrigeration system is developed, and the relationship between the storage environment of carbon dioxide and refrigeration capacity is conducted. Meanwhile, a test platform is developed to simulation the performance of the open carbon dioxide refrigeration system. By comparing the theoretical calculations and the experimental results, several conclusions are obtained as follows: refrigeration capacity loss by heat transfer in supercritical state is much more than that in two-phase region and the refrigeration capacity loss by remaining carbon dioxide has little relation to the state of carbon dioxide. The results will be helpful to the use of open carbon dioxide refrigeration

Calculation code MIXSET for Purex process

International Nuclear Information System (INIS)

Gonda, Kozo; Fukuda, Shoji.

1977-09-01

MIXSET is a FORTRAN IV calculation code for Purex process that simulate the dynamic behavior of solvent extraction processes in mixer-settlers. Two options permit terminating dynamic phase by time or by achieving steady state. These options also permit continuing calculation successively using new inputs from a arbitrary phase. A third option permits artificial rapid close to steady state and a fourth option permits searching optimum input to satisfy both of specification and recovery rate of product. MIXSET handles maximum chemical system of eight components with or without mutual dependence of the distribution of the components. The chemical system in MIXSET includes chemical reactions and/or decaying reaction. Distribution data can be supplied by third-power polynominal equations or tables, and kinetic data by tables or given constants. The fluctuation of the interfacial level height in settler is converted into the flow rate changes of organic and aqueous stream to follow dynamic behavior of extraction process in detail. MIXSET can be applied to flowsheet study, start up and/or shut down procedure study and real time process management in countercurrent solvent extraction processes. (auth.)

Calculating Resonance Positions and Widths Using the Siegert Approximation Method

Science.gov (United States)

Rapedius, Kevin

2011-01-01

Here, we present complex resonance states (or Siegert states) that describe the tunnelling decay of a trapped quantum particle from an intuitive point of view that naturally leads to the easily applicable Siegert approximation method. This can be used for analytical and numerical calculations of complex resonances of both the linear and nonlinear…

Numeric calculation of celestial bodies with spreadsheet analysis

Science.gov (United States)

Koch, Alexander

2016-04-01

The motion of the planets and moons in our solar system can easily be calculated for any time by the Kepler laws of planetary motion. The Kepler laws are a special case of the gravitational law of Newton, especially if you consider more than two celestial bodies. Therefore it is more basic to calculate the motion by using the gravitational law. But the problem is, that by gravitational law it is not possible to calculate the state of motion with only one step of calculation. The motion has to be numerical calculated for many time intervalls. For this reason, spreadsheet analysis is helpful for students. Skills in programmes like Excel, Calc or Gnumeric are important in professional life and can easily be learnt by students. These programmes can help to calculate the complex motions with many intervalls. The more intervalls are used, the more exact are the calculated orbits. The sutdents will first get a quick course in Excel. After that they calculate with instructions the 2-D-coordinates of the orbits of Moon and Mars. Step by step the students are coding the formulae for calculating physical parameters like coordinates, force, acceleration and velocity. The project is limited to 4 weeks or 8 lessons. So the calcualtion will only include the calculation of one body around the central mass like Earth or Sun. The three-body problem can only be shortly discussed at the end of the project.

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.

Science.gov (United States)

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.

Calculation of the Thermal Loading of the Cylinder-Piston Group of the Automobile Engine

Science.gov (United States)

Barchenko, F. B.; Bakulin, V. N.

2017-05-01

We propose a mathematical model for calculating thermal loods of parts of the cylinder-piston group of the automobile engine operating under unstable conditions in its complete life cycle. Methods have been described for calculating the boundary conditions to determine the thermal state of the parts of the cylinder-piston group of such an engine with the use of theoretical formulas, empirical and semiempirical relations, and tabulated data. In modeling, we calculated the work of all systems of the engine (pumps, pipelines, heat exchangers) influencing directly or indirectly the thermal state of its cylinder-piston group. The nonstationary thermal state was calculated once in the operating cycle of the engine with the use of the cycle-averaged values of the local heat transfer coefficients and the resulting temperature of the medium. The personal computer counting time for one time step of a transport diesel engine of typical design with a number of units of the order of 500 was 5 s.

Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

Science.gov (United States)

Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

2018-05-01

The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Science.gov (United States)

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

Non-adiabatic generator-coordinate calculation of H2+

International Nuclear Information System (INIS)

Tostes, J.G.R.; Para Univ., Belem; Toledo Piza, A.F.R. de

1982-10-01

A non-adiabatic calculation of the few lowest J=O states in the H 2+ molecule done within the framework of the Generator Coordinate Method is reported. Substantial accuracy is achivied with the diagonalization of matrices of very modest dimensions. The resulting wavefunctions are strongly dominated by just a few basis states. The computational scheme is set up so as to take the best advantage of good analytical approximations to existing adiabatic molecular wavefunctions. (Author) [pt

Chemical Information revealed by Mössbauer spectroscopy and DFT calculations

Energy Technology Data Exchange (ETDEWEB)

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

2017-11-15

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

Study of half-metallic behavior in Sr2CoWO6 perovskite by ab initio DFT calculations

International Nuclear Information System (INIS)

Bonilla, M.; Landinez Tellez, D.A.; Arbey Rodriguez, J.; Aguiar, J. Albino; Roa-Rojas, J.

2008-01-01

In this work, we report several ab initio calculations performed for Sr 2 CoWO 6 by means of the density functional theory and the linearized augmented plane wave method for both spin orientations. For calculations, the exchange and correlation potential were treated into the generalized gradient approximation, which permits to consider from the beginning the difference between the electronic densities for both up and down spin orientations. The densities of states are calculated by the histogram method and the positions of Fermi levels are found by integrating over the density of states for both spin configurations. Our results reveal that Sr 2 CoWO 6 material behaves as insulators for the spin-up orientation and conductor for the spin down, as expected for the half-metallic systems. Results of partial densities of states permit to conclude that the conduction band has predominant contributions of d x 2 -y 2 and d xz+yz states of Co for the spin-down orientation. A magnetic moment of 3 μ B was calculated. From the Murnaghan equation state, we also calculate the cell dimensions that minimize the total energy for several configurations

Electron stopping powers for transport calculations

International Nuclear Information System (INIS)

Berger, M.J.

1988-01-01

The reliability of radiation transport calculations depends on the accuracy of the input cross sections. Therefore, it is essential to review and update the cross sections from time to time. Even though the main interest of the author's group at NBS is in transport calculations and their applications, the group spends almost as much time on the analysis and preparation of cross sections as on the development of transport codes. Stopping powers, photon attenuation coefficients, bremsstrahlung cross sections, and elastic-scattering cross sections in recent years have claimed attention. This chapter deals with electron stopping powers (with emphasis on collision stopping powers), and reviews the state of the art as reflected by Report 37 of the International Commission on Radiation Units and Measurements

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

OpenAIRE

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

Model for calculating shock loading and release paths for multicomponent geologic media

International Nuclear Information System (INIS)

Butkovich, T.R.; Moran, B.; Burton, D.E.

1981-07-01

A model has been devised to calculate shock Hugoniots and release paths off the Hugoniots for multicomponent rocks containing silicate, carbonate, and water. Hugoniot equations of state are constructed from relatively simple measurements of rock properties including bulk density, grain density of the silicate component, and weight fractions of water and carbonate. Release paths off the composite Hugoniot are calculated by mixing release paths off the component Hugoniots according to their weight fractions. If the shock imparts sufficient energy to the component to cause vaporization, a gas equation of state is used to calculate the release paths. For less energetic shocks, the rock component will unload like a solid or liquid, taking into account the irreversible removal of air-filled porosity

Calculations of mass and moment of inertia for neutron stars

International Nuclear Information System (INIS)

Moelnvik, T.; Oestgaard, E.

1985-01-01

Masses and moments of inertia for slowly-rotating neutron stars are calculated from the Tolman-Oppenheimer-Volkoff equations and various equations of state for neutron-star matter. We have also obtained pressure and density as a function of the distance from the centre of the star. Generally, two different equations of state are applied for particle densities n>0.47 fm -3 and n -3 . The maximum mass is, in our calculations for all equations of state except for the unrealistic non-relativistic ideal Fermi gas, given by 1.50 Msub(sun) 44 gxcm 2 45 gxcm 2 , which also seem to agree very well with 'experimental results'. The radius of the star corresponding to maximum mass and maximum moment of inertia is given by 8.2 km< R<10.0 km, but a smaller central density rhosub(c) will give a larger radius. (orig.)

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

Science.gov (United States)

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.

Calculation of thermodynamic properties of sodium and potassium vapors on the base of semiempirical state equation. Group integrals and virial coefficients

International Nuclear Information System (INIS)

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

Accuracy of local exchange in the calculation of continuum wavefunctions

International Nuclear Information System (INIS)

Biava, D A; Bartschat, K; Saha, H P; Madison, D H

2002-01-01

It is well known that electron exchange can play an important role in electron-impact elastic, inelastic and ionization scattering from atoms and molecules. The proper theoretical treatment of exchange yields an inhomogeneous differential equation with a non-local exchange operator. To simplify the calculation, a local approximation is often made for this non-local operator. In this paper, we examine the accuracy of this approximation for the calculation of elastic scattering continuum waves in the presence of an argon ion with a single vacancy in the p-shell. It is found that one can reliably use the local exchange approximation for ionization leading to s-state vacancies but not p-state vacancies

Monte Carlo neutral density calculations for ELMO Bumpy Torus

International Nuclear Information System (INIS)

Davis, W.A.; Colchin, R.J.

1986-11-01

The steady-state nature of the ELMO Bumpy Torus (EBT) plasma implies that the neutral density at any point inside the plasma volume will determine the local particle confinement time. This paper describes a Monte Carlo calculation of three-dimensional atomic and molecular neutral density profiles in EBT. The calculation has been done using various models for neutral source points, for launching schemes, for plasma profiles, and for plasma densities and temperatures. Calculated results are compared with experimental observations - principally spectroscopic measurements - both for guidance in normalization and for overall consistency checks. Implications of the predicted neutral profiles for the fast-ion-decay measurement of neutral densities are also addressed

Influence of FRAPCON-1 evaluation models on fuel behavior calculations for commercial power reactors

International Nuclear Information System (INIS)

Chambers, R.; Laats, E.T.

1981-01-01

A preliminary set of nine evaluation models (EMs) was added to the FRAPCON-1 computer code, which is used to calculate fuel rod behavior in a nuclear reactor during steady-state operation. The intent was to provide an audit code to be used in the United States Nuclear Regulatory Commission (NRC) licensing activities when calculations of conservative fuel rod temperatures are required. The EMs place conservatisms on the calculation of rod temperature by modifying the calculation of rod power history, fuel and cladding behavior models, and materials properties correlations. Three of the nine EMs provide either input or model specifications, or set the reference temperature for stored energy calculations. The remaining six EMs were intended to add thermal conservatism through model changes. To determine the relative influence of these six EMs upon fuel behavior calculations for commercial power reactors, a sensitivity study was conducted. That study is the subject of this paper

Possibilities of delayed neutron fraction (βeff) calculation and measurement

International Nuclear Information System (INIS)

Michalek, S.; Hascik, J.; Farkas, G.

2008-01-01

The influence of the delayed neutrons on the reactor dynamics can be understood through their impact on the reactor power change rate. In spite of the fact that delayed neutrons constitute only a very small fraction of the total number of neutrons generated from fission, they play a dominant role in the fission chain reaction control. If only the prompt neutrons existed, the reactor operation would become impossible due to the fast reactor power changes. The exact determination of delayed neutrons main parameter, the delayed neutron fraction (β eff ), is very important in the field of reactor physics. The interest in the delayed neutron data accuracy improvement started to increase at the end of 80-ties and the beginning of 90-ties, after discrepancies among the results of calculations and experiments. In consequence of difficulties in β eff experimental measurement, this value in exact state use to be determined by calculations. Subsequently, its reliability depends on the calculation method and the delayed neutron data used. Determination of β eff requires criticality calculations. In the past, k eff used to be traditionally calculated by taking the ratio of the adjoint- and spectrum-weighted delayed neutron production rate to the adjoint- and spectrum- weighted total neutron production rate. An alternative method has also been used in which β eff is calculated from simple k-eigenvalue solutions. In this work, a summary of possible β eff calculation methods can be found and a calculation of β eff for VR-1 training reactor in one operation state is made using the prompt method, by MCNP5 code. Also a method of β eff kinetic measurement on VR-1 training reactor at Czech Technical University in Prague using in-pile kinetic technique is outlined (authors)

Ab initio calculation of transition state normal mode properties and rate constants for the H(T)+CH4(CD4) abstraction and exchange reactions

International Nuclear Information System (INIS)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

Potential health and environmental hazards of uranium mine wastes. Volume 3. Appendixes. Report to the congress

International Nuclear Information System (INIS)

1983-01-01

Contents include: summary of federal laws potentially affecting uranium mining; federal water programs and right activities; congressionally approved compacts that apportion water; state laws, regulations, and guides for uranium mining; active uranium mines in the United States; inactive uranium mines in the United States; general observations of uranium mine sites in Colorado, New Mexico, Texas, and Wyoming; influence of mine drainage on seepage to groundwater and surface water outflow; computation of mass emission factors for wind erosion; aquatic dosimetry and health effects models and parameter values; Airborne pathway modeling; and health risk assessment methodology

A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI

Science.gov (United States)

Al-Refaie, Ahmed F.; Tennyson, Jonathan

2017-12-01

Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron - molecule collision calculations. Tennyson (1996) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionization and positron-molecule collisions.

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

International Nuclear Information System (INIS)

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

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

Energy Technology Data Exchange (ETDEWEB)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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.

Development of My Footprint Calculator

Science.gov (United States)

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.

Distillation of the Greenberger-Horne-Zeilinger state from arbitrary tripartite states

International Nuclear Information System (INIS)

Mo Yina; Li Chuanfeng; Guo Guangcan

2002-01-01

We present a method of distillation of Greenberger-Horne-Zeilinger states from arbitrary tripartite pure states by local operations and classical communication. We go further to discuss the various results we get and calculate the efficiency of the protocol

Calculating Rayleigh scattering amplitudes from 100 eV to 10 MeV

International Nuclear Information System (INIS)

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

1979-01-01

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

Ab initio calculation of positron distribution, ACAR and lifetime in TTF-TCNQ

International Nuclear Information System (INIS)

Ishibashi, Shoji; Kohyama, Masanori

2000-01-01

We have performed ab initio calculations of positron distribution, ACAR and lifetime in the quasi-one-dimensional organic conductor TTF-TCNQ. The electronic structure is obtained within the LDA, while the positron state is calculated either with the LDA or with the GGA. Except the positron lifetime, differences between the LDA and GGA results are rather small. The obtained results are compared with our previous experiments and calculations.

Electronic States in Thorium under Pressure

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Jan, J. P.

1980-01-01

We have used the local-density formalism and the atomic-sphere approximation to calculate self-consistently the electronic properties of thorium at pressures up to 400 kbar. The derived equation of state agrees very well with static pressure experiments and shock data. Below the Fermi level (EF......) the electronic band structure is formed by 7s and 6d states while the bottom of a relatively broad 5f band is positioned 0.07 Ry above EF. The calculated extremal areas of the Fermi surface and their calculated pressure dependence agree with earlier calculations and with de Haas-van Alphen measurements...

Laser Spectroscopy and AB Initio Calculations on the TaF Molecule

Science.gov (United States)

Ng, Kiu Fung; Zou, Wenli; Liu, Wenjian; Cheung, Allan S. C.

2016-06-01

Electronic transition spectrum of the tantalum monoflouride (TaF) molecule in the spectral region between 448 and 520 nm has been studied using the technique of laser-ablation/reaction free jet expansion and laser induced fluorescence spectroscopy. TaF molecule was produced by reacting laser-ablated tantalum atoms with sulfur hexafluoride gas seeded in argon. Sixteen vibrational bands with resolved rotational structure have been recorded and analyzed, which were organized into six electronic transition systems and the ground state has been identified to be the X3Σ-(0+) state with bond length, ro, and equilibrium vibrational frequency, ωe, determined to be 1.8209 Å and 700.1 wn respectively. In addition, four vibrational bands belong to another transition system involving lower state with Ω = 2 component has also been analyzed. All observed transitions are with ΔΩ = 0. Least-squares fit of the measured line positions yielded molecular constants for the electronic states involved. The Λ-S and Ω states of TaF were calculated at the state-averaged complete active space self-consistent field (SA-CASSCF) and the subsequent internally contracted multi-reference configuration interaction with singles and doubles and Davidson's cluster correction (MRCISD+Q) levels of theory with the active space of 4 electrons in 6 orbitals, that is, the molecular orbitals corresponding to Ta 5d6s are active. The spin-orbit coupling (SOC) is calculated by the state-interaction approach at the SA-CASSCF level via the relativistic effective core potentials (RECPs) spin-orbit operator, where the diagonal elements of the spin-orbit matrix are replaced by the above MRCISD+Q energies. The spectroscopic properties of the ground and many low-lying electronic states of the TaF molecule will be reported. With respect to the observed electronic states in this work, the calculated results are in good agreement with our experimental determinations. This work represents the first experimental

Method of the reduced-added Green function in the calculation of atomic polarizabilities

International Nuclear Information System (INIS)

Chernov, V.E.; Dorofeev, D.L.; Kretinin, I.Yu.; Zon, B.A.

2005-01-01

The Green function in the quantum defect theory provides an exact account for high-excited and continuum electronic states. We modify it by taking into account the ground and low-excited states using their wave functions calculated ab initio. As an application, we present a simple and efficient semianalytical method for the calculation of atomic electric frequency-dependent scalar dipole polarizability, for both real and imaginary frequencies. The polarizabilities calculated for some atoms (Li, Na, K, Be, Mg, Ca, Si, P, S, O, Al, Ge, C, N, F, He, Ne, Ar, Kr, and Xe) are compared with existing methods of computational quantum chemistry and with experiments; good accuracy of the proposed method is demonstrated

Self-consistent calculation of 208Pb spectrum

International Nuclear Information System (INIS)

Pal'chik, V.V.; Pyatov, N.I.; Fayans, S.A.

1981-01-01

The self-consistent model with exact accounting for one-particle continuum is applied to calculate all discrete particle-hole natural parity states with 2 208 Pb nucleus (up to the neutron emission threshold, 7.4 MeV). Contributions to the energy-weighted sum rules S(EL) of the first collective levels and total contributions of all discrete levels are evaluated. Most strongly the collectivization is manifested for octupole states. With multipolarity growth L contributions of discrete levels are sharply reduced. The results are compared with other models and the experimental data obtained in (e, e'), (p, p') reactions and other data [ru

Theory of quasiparticle surface states in semiconductor surfaces

International Nuclear Information System (INIS)

Hybertsen, M.S.; Louie, S.G.

1988-01-01

A first-principles theory of the quasiparticle surface-state energies on semiconductor surfaces is developed. The surface properties are calculated using a repeated-slab geometry. Many-body effects due to the electron-electron interaction are represented by the electron self-energy operator including the full surface Green's function and local fields and dynamical screening effects in the Coulomb interaction. Calculated surface-state energies for the prototypical Si(111):As and Ge(111):As surfaces are presented. The calculated energies and dispersions for the occupied surface states (resonances) are in excellent agreement with recent angle-resolved photoemission data. Predictions are made for the position of empty surface states on both surfaces which may be experimentally accessible. The resulting surface state gap at Gamma-bar for Si(111):As agrees with recent scanning-tunneling-spectroscopy measurements. Comparison of the present results to eigenvalues from the local-density-functional calculation reveals substantial corrections for the gaps between empty and occupied surface states. This correction is found to depend on the character of the surface states involved

Quantum phase space theory for the calculation of v·j vector correlations

International Nuclear Information System (INIS)

Hall, G.E.

1995-01-01

The quantum state-counting phase space theory commonly used to describe barrierless dissociation is recast in a helicity basis to calculate photofragment v·j correlations. Counting pairs of fragment states with specific angular momentum projection numbers on the relative velocity provides a simple connection between angular momentum conservation and the v·j correlation, which is not so evident in the conventional basis for phase space state counts. The upper bound on the orbital angular momentum, l, imposed by the centrifugal barrier cannot be included simply in the helicity basis, where l is not a good quantum number. Two approaches for a quantum calculation of the v·j correlation are described to address this point. An application to the photodissociation of NCCN is consistent with recent classical phase space calculations of Cline and Klippenstein. The observed vector correlation exceeds the phase space theory prediction. The authors take this as evidence of incomplete mixing of the K states of the linear parent molecule at the transition state, corresponding to an evolution of the body-fixed projection number K into the total helicity of the fragment pair state. The average over a thermal distribution of parent angular momentum in the special case of a linear molecule does not significantly reduce the v·j correlation below that computed for total J = 0

Calculation and analysis of thermodynamic relations for superconductors

International Nuclear Information System (INIS)

Nazarenko, A.B.

1989-01-01

The absorption coefficients of high-frequency and low-frequency sound have been calculated on the basis of the Ginzburg-Landau theory. This sound is a wave of periodic adiabatic bulk compressions and rarefactions of the frequency ω in an isotropic superconductor near the transition temperature. Thermodynamic relations have been obtained for abrupt changes in the physical quantities produced as a result of a transition from the normal state to the superconducting state. These relations are similar to the Ehrenfest relations. The above--mentioned thermodynamic quantities are compared with the published experimental results on YBa 2 Cu 3 O 7-δ . The experiments on the absorption of ultrasound in recently discovered superconductors mainformation on the phase transition type and thermodynamic relations for these superconductors, in particular, the T c -vs-dp curve. Similar calculations have been carried out for 2 He-transition experiments with ferromagnetic materials. The order parameter in the thermodynamic potential was assumed to be isotropic

Implications of the ICRP draft recommendations for ALIs

International Nuclear Information System (INIS)

Stather, J.W.; Kendall, G.M.; Phipps, A.W.

1990-01-01

The results of the calculations summarised here suggest that under the new scheme for calculating annual limits on intake proposed by ICRP there may still be a need for an organ dose limit. This would lose one of the main advantages of the new scheme, namely that ALIs could be strictly additive. Adjusting the weighting factors and allocating the 'remainder' to possibly two tissues with the highest doses would result in effectances from different radionuclides which were not strictly additive. If, however, for practical purposes effectance could be taken to be additive, then the resulting ALIs could be apportioned between different radionuclides as desired. (author)

Fast neutron flux in heavy water reactors; Flux de neutrons rapides dans les piles a eau lourde

Energy Technology Data Exchange (ETDEWEB)

Brisbois, J; Katz, S [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Fontenay-aux-Roses, 92 (France)

1966-07-01

The possibility of calculating the fast neutron flux in a natural uranium-heavy water lattice by superposition of the individual contributions of the different fuel elements was verified using a one-dimension Monte-Carlo code. The results obtained are in good agreement with experimental measurements done in the core and reflector of the reactor AQUILON. (author) [French] La possibilite de calculer le flux de neutrons rapides dans un reseau d'uranium naturel a eau lourde par superposition des apports des divers barreaux, a ete verifiee en utilisant un code Monte-Carlo monodimensionel. Les resultats obtenus concordent avec des mesures experimentales effectuees dans le coeur et reacteur de la pile Aquilon. (auteurs)

Calculation engine of the planning system for radiotherapy with microbeams

International Nuclear Information System (INIS)

Martinez-Rovira, I.; Sempau, J.; Bravin, A.; Prezado, Y.

2011-01-01

The TPS calculation engine includes a full modeling of the synchrotron source (energy spectrum, phase space and polarization of the incident photons) and transport through 42 m of optical elements to position the patient, where generating a phase space file (PSF) with the state of the particles. This PSF is used as input for the calculation of doses in a model of the patient, based on computed axial tomography (CT).

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

Science.gov (United States)

Dognon, Jean-Pierre; Pyykkö, Pekka

2017-08-14

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

Chemistry of the 5g elements. Relativistic calculations on hexafluorides

International Nuclear Information System (INIS)

Dognon, Jean-Pierre; Pyykkoe, Pekka

2017-01-01

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

Chemistry of the 5g elements. Relativistic calculations on hexafluorides

Energy Technology Data Exchange (ETDEWEB)

Dognon, Jean-Pierre [NIMBE, CEA, CNRS, Universite Paris-Saclay, CEA Saclay, Gif-sur-Yvette (France); Pyykkoe, Pekka [Department of Chemistry, University of Helsinki (Finland)

2017-08-14

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

State-Dependent Resource Harvesting with Lagged Information about System States.

Directory of Open Access Journals (Sweden)

Fred A Johnson

Full Text Available Markov decision processes (MDPs, which involve a temporal sequence of actions conditioned on the state of the managed system, are increasingly being applied in natural resource management. This study focuses on the modification of a traditional MDP to account for those cases in which an action must be chosen after a significant time lag in observing system state, but just prior to a new observation. In order to calculate an optimal decision policy under these conditions, possible actions must be conditioned on the previous observed system state and action taken. We show how to solve these problems when the state transition structure is known and when it is uncertain. Our focus is on the latter case, and we show how actions must be conditioned not only on the previous system state and action, but on the probabilities associated with alternative models of system dynamics. To demonstrate this framework, we calculated and simulated optimal, adaptive policies for MDPs with lagged states for the problem of deciding annual harvest regulations for mallards (Anas platyrhynchos in the United States. In this particular example, changes in harvest policy induced by the use of lagged information about system state were sufficient to maintain expected management performance (e.g. population size, harvest even in the face of an uncertain system state at the time of a decision.