Calculation of the Green functions by the coupling constant dispersion relations

International Nuclear Information System (INIS)

Bogomalny, E.B.

1977-01-01

The discontinuities of the Green functions on the cut in the complex plane of the coupling constant are calculated by the steepest descent method. The saddle points are given by the solutions of the classical field equations at those values of the coupling constant for which the classical theory has no ground state. The Green functions at the physical values of the coupling constant are determined by dispersion relations. (Auth.)

Calculation of elastic constants of BCC transition metals: tight-binding recursion method

International Nuclear Information System (INIS)

Masuda, K.; Hamada, N.; Terakura, K.

1984-01-01

The elastic constants of BCC transition metals (Fe, Nb, Mo and W) are calculated by using the tight-binding d band and the Born-Mayer repulsive potential. Introducing a small distortion characteristic to C 44 (or C') elastic deformation and calculating the energy change up to second order in the atomic displacement, the shear elastic constants C 44 and C' are determined. The elastic constants C 11 and C 12 are then calculated by using the relations B=1/3(C 11 + 2C 12 ) and C'=1/2(C 11 -C 12 ), where B is the bulk modulus. In general, the agreement between the present results and the experimental values is satisfactory. The characteristic elasticity behaviour, i.e. the strong Nsub(d) (number of d electrons) dependence of the observed anisotropy factor A=C 44 /C', will also be discussed. (author)

The Handling of Constant Volumes of Various Concentrations of ...

African Journals Online (AJOL)

The Handling of Constant Volumes of Various Concentrations of Seawater by the Jackass Penguin Spheniscus Demersus. T Erasmus. Abstract. This paper reports on the effects of varying the concentration of sea water dosed at a rate of 10% of body mass on the handling of fluid and solutes by jackass penguins ...

Calculation of nuclear spin-spin coupling constants using frozen density embedding

Energy Technology Data Exchange (ETDEWEB)

Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociations

Science.gov (United States)

Cardelino, Beatriz H.

2002-01-01

There is growing interest in extending organometallic chemical vapor deposition (OMCVD) to III-V materials that exhibit large thermal decomposition at their optimum growth temperature, such as indium nitride. The group III nitrides are candidate materials for light-emitting diodes and semiconductor lasers operating into the blue and ultraviolet regions. To overcome decomposition of the deposited compound, the reaction must be conducted at high pressures, which causes problems of uniformity. Microgravity may provide the venue for maintaining conditions of laminar flow under high pressure. Since the selection of optimized parameters becomes crucial when performing experiments in microgravity, efforts are presently geared to the development of computational OMCVD models that will couple the reactor fluid dynamics with its chemical kinetics. In the present study, we developed a method to calculate reaction rate constants for the homolytic dissociation of III-V compounds for modeling OMCVD. The method is validated by comparing calculations with experimental reaction rate constants.

Calculated Atomic Volumes of the Actinide Metals

DEFF Research Database (Denmark)

Skriver, H.; Andersen, O. K.; Johansson, B.

1979-01-01

The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium.......The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium....

Algorithm for Calculating the Dissociation Constants of Ampholytes in Nonbuffer Systems

Science.gov (United States)

Lysova, S. S.; Skripnikova, T. A.; Zevatskii, Yu. E.

2018-05-01

An algorithm for calculating the dissociation constants of ampholytes in aqueous solutions is developed on the basis of spectrophotometric data in the UV and visible ranges without pH measurements of a medium and without buffer solutions. The proposed algorithm has been experimentally tested for five ampholytes of different strengths. The relative error of measuring dissociation constants is less than 5%.

A Simple and Convenient Method of Multiple Linear Regression to Calculate Iodine Molecular Constants

Science.gov (United States)

Cooper, Paul D.

2010-01-01

A new procedure using a student-friendly least-squares multiple linear-regression technique utilizing a function within Microsoft Excel is described that enables students to calculate molecular constants from the vibronic spectrum of iodine. This method is advantageous pedagogically as it calculates molecular constants for ground and excited…

Robust volume calculations for Constructive Solid Geometry (CSG) components in Monte Carlo transport calculations

Energy Technology Data Exchange (ETDEWEB)

Millman, D. L. [Dept. of Computer Science, Univ. of North Carolina at Chapel Hill (United States); Griesheimer, D. P.; Nease, B. R. [Bechtel Marine Propulsion Corporation, Bertis Atomic Power Laboratory (United States); Snoeyink, J. [Dept. of Computer Science, Univ. of North Carolina at Chapel Hill (United States)

2012-07-01

In this paper we consider a new generalized algorithm for the efficient calculation of component object volumes given their equivalent constructive solid geometry (CSG) definition. The new method relies on domain decomposition to recursively subdivide the original component into smaller pieces with volumes that can be computed analytically or stochastically, if needed. Unlike simpler brute-force approaches, the proposed decomposition scheme is guaranteed to be robust and accurate to within a user-defined tolerance. The new algorithm is also fully general and can handle any valid CSG component definition, without the need for additional input from the user. The new technique has been specifically optimized to calculate volumes of component definitions commonly found in models used for Monte Carlo particle transport simulations for criticality safety and reactor analysis applications. However, the algorithm can be easily extended to any application which uses CSG representations for component objects. The paper provides a complete description of the novel volume calculation algorithm, along with a discussion of the conjectured error bounds on volumes calculated within the method. In addition, numerical results comparing the new algorithm with a standard stochastic volume calculation algorithm are presented for a series of problems spanning a range of representative component sizes and complexities. (authors)

Robust volume calculations for Constructive Solid Geometry (CSG) components in Monte Carlo transport calculations

International Nuclear Information System (INIS)

Millman, D. L.; Griesheimer, D. P.; Nease, B. R.; Snoeyink, J.

2012-01-01

In this paper we consider a new generalized algorithm for the efficient calculation of component object volumes given their equivalent constructive solid geometry (CSG) definition. The new method relies on domain decomposition to recursively subdivide the original component into smaller pieces with volumes that can be computed analytically or stochastically, if needed. Unlike simpler brute-force approaches, the proposed decomposition scheme is guaranteed to be robust and accurate to within a user-defined tolerance. The new algorithm is also fully general and can handle any valid CSG component definition, without the need for additional input from the user. The new technique has been specifically optimized to calculate volumes of component definitions commonly found in models used for Monte Carlo particle transport simulations for criticality safety and reactor analysis applications. However, the algorithm can be easily extended to any application which uses CSG representations for component objects. The paper provides a complete description of the novel volume calculation algorithm, along with a discussion of the conjectured error bounds on volumes calculated within the method. In addition, numerical results comparing the new algorithm with a standard stochastic volume calculation algorithm are presented for a series of problems spanning a range of representative component sizes and complexities. (authors)

Calculation of hyperfine structure constants of small molecules using

Indian Academy of Sciences (India)

The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values ...

Calculating Characteristics of the Screws with Constant And Variable Step

Directory of Open Access Journals (Sweden)

B. N. Zotov

2015-01-01

Full Text Available This work is devoted to creating a technique for calculating power characteristics of the screws with constant and variable step for the centrifugal pumps. The technique feature is that the reverse currents, which are observed in screws working at low flow, are numerically taken into account. The paper presents a diagram of the stream in the screw with flow to the network Q=0, and the static pressure of the screw in this mode is computed according to reverse current parameters. Maximum flow of screw is determined from the known formulas. When calculating the power characteristics and computing the overall efficiency of the screw, for the first time a volumetric efficiency of the screw is introduced. It is defined as a ratio between the flow into the network and the sum of the reverse current flows and a flow into the network. This approach allowed us to determine the efficiency of the screw over the entire range of flows.A comparison of experimental characteristics of the constant step screw with those of calculated by the proposed technique shows their good agreement.The technique is also used in calculating characteristics of the variable step screws. The variable step screw is considered as a screw consisting of two screws with a smooth transition of the blades from the inlet to the outlet. Screws in which the step at the inlet is less than that of at the outlet as well as screws with the step at the inlet being more than that of at the outlet were investigated. It is shown that a pressure of the screw with zero step and the value of the reverse currents depend only on the parameters of the input section of the screw, and the maximum flow, if the step at the inlet is more than the step at the outlet, is determined by the parameters of the output part of the screw. Otherwise, the maximum flow is determined a little bit differently.The paper compares experimental characteristics with characteristics calculated by the technique for variable step

MCFT: a program for calculating fast and thermal neutron multigroup constants

International Nuclear Information System (INIS)

Yang Shunhai; Sang Xinzeng

1993-01-01

MCFT is a program for calculating the fast and thermal neutron multigroup constants, which is redesigned from some codes for generation of thermal neutron multigroup constants and for fast neutron multigroup constants adapted on CYBER 825 computer. It uses indifferently as basic input with the evaluated nuclear data contained in the ENDF/B (US), KEDAK (Germany) and UK (United Kingdom) libraries. The code includes a section devoted to the generation of resonant Doppler broadened cross section in the framework of single-or multi-level Breit-Wigner formalism. The program can compute the thermal neutron scattering law S (α, β, T) as the input data in tabular, free gas or diffusion motion form. It can treat up to 200 energy groups and Legendre moments up to P 5 . The output consists of various reaction multigroup constants in all neutron energy range desired in the nuclear reactor design and calculation. Three options in input file can be used by the user. The output format is arbitrary and defined by user with a minimum of program modification. The program includes about 15,000 cards and 184 subroutines. FORTRAN 5 computer language is used. The operation system is under NOS 2 on computer CYBER 825

Nonlinear effects at volume charge polarization and calculation of the structure radiation changes in the crystals with hydrogen bonds

International Nuclear Information System (INIS)

Tonkonogov, M.P.; Medvedev, V.Ya.

2003-01-01

The formulas for volume charge distribution, complex permittivity, static dielectric constant for the crystals with hydrogen bonds are proposed. With help of the formulas the structure defect concentration, relaxation energy of relaxators were calculated for important electronic and optoelectronic materials as mica, KDP and DKDP crystals, gypsum, talk

The correlation schemes in calculations of the rate constants of some radiation chemical reactions

International Nuclear Information System (INIS)

Zagorets, P.A.; Shostenko, A.G.; Kim, V.

1983-01-01

The various correlation relationships of the evaluation of the rate constants of radiation chemical reactions of addition, abstraction and isomerization were considered. It was shown that neglection of the influence of solvent can result in errors in calculations of rate constants equalling two orders in magnitude. Several examples of isokinetic relationship are given. The methods of calculation of transmission coefficient of reaction addition have been discussed. (author)

Calculation of exchange constants in manganese ferrite (MnFe2O4)

International Nuclear Information System (INIS)

Zuo Xu; Barbiellini, Bernardo; Vittoria, Carmine

2004-01-01

The exchange constants and electronic structure of manganese ferrite (MnFe 2 O 4 ) were calculated using Becke's density functional. The total exchange energy consists of Hartree-Fock (HF) and Becke's density functional terms. We introduced one parameter w as the weight of HF's contribution. We also introduced a parameter α to scale the radial part of the 3d wave functions of Fe 3+ ions. By varying w and α the calculated exchange constants were quantitatively fitted to the experimental values of a spinel ferrite for the first time. Direct (d-d) and indirect (d-p-d) hopping are controlled by the parameters w and α

Electromagnetic corrections to pseudoscalar decay constants

Energy Technology Data Exchange (ETDEWEB)

Glaessle, Benjamin Simon

2017-03-06

First principles Lattice quantum chromodynamics (LQCD) calculations enable the determination of low energy hadronic amplitudes. Precision LQCD calculations with relative errors smaller than approximately 1% require the inclusion of electromagnetic effects. We demonstrate that including (quenched) quantum electrodynamics effects in the LQCD calculation effects the values obtained for pseudoscalar decay constants in the per mille range. The importance of systematic effects, including finite volume effects and the charge dependence of renormalization and improvement coefficients, is highlighted.

Equilibrium and Dynamic Osmotic Behaviour of Aqueous Solutions with Varied Concentration at Constant and Variable Volume

Science.gov (United States)

Minkov, Ivan L.; Manev, Emil D.; Sazdanova, Svetla V.; Kolikov, Kiril H.

2013-01-01

Osmosis is essential for the living organisms. In biological systems the process usually occurs in confined volumes and may express specific features. The osmotic pressure in aqueous solutions was studied here experimentally as a function of solute concentration (0.05–0.5 M) in two different regimes: of constant and variable solution volume. Sucrose, a biologically active substance, was chosen as a reference solute for the complex tests. A custom made osmotic cell was used. A novel operative experimental approach, employing limited variation of the solution volume, was developed and applied for the purpose. The established equilibrium values of the osmotic pressure are in agreement with the theoretical expectations and do not exhibit any evident differences for both regimes. In contrast, the obtained kinetic dependences reveal striking divergence in the rates of the process at constant and varied solution volume for the respective solute concentrations. The rise of pressure is much faster at constant solution volume, while the solvent influx is many times greater in the regime of variable volume. The results obtained suggest a feasible mechanism for the way in which the living cells rapidly achieve osmotic equilibrium upon changes in the environment. PMID:24459448

Is pulmonary resistance constant, within the range of tidal volume ventilation, in patients with ARDS?

Science.gov (United States)

Mols, G; Kessler, V; Benzing, A; Lichtwarck-Aschoff, M; Geiger, K; Guttmann, J

2001-02-01

When managing patients with acute respiratory distress syndrome (ARDS), respiratory system compliance is usually considered first and changes in resistance, although recognized, are neglected. Resistance can change considerably between minimum and maximum lung volume, but is generally assumed to be constant in the tidal volume range (V(T)). We measured resistance during tidal ventilation in 16 patients with ARDS or acute lung injury by the slice method and multiple linear regression analysis. Resistance was constant within V(T) in only six of 16 patients. In the remaining patients, resistance decreased, increased or showed complex changes. We conclude that resistance within V(T) varies considerably from patient to patient and that constant resistance within V(T) is not always likely.

DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

International Nuclear Information System (INIS)

Reshak, Ali H.; Jamal, Morteza

2012-01-01

Highlights: ► A new package for calculating elastic constants of orthorhombic structure is released. ► The package called ortho-elastic. ► It is compatible with [FP-(L)APW+lo] method implemented in WIEN2k code. ► Several orthorhombic structure compounds were used to test the new package. ► Elastic constants calculated using this package show good agreement with experiment. - Abstract: A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. Several orthorhombic structure compounds were used to test the new package. We found that the calculated elastic constants using the new package show better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E ″ (ε) of polynomial fit E=E(ε) of energy vs strains at zero strain (ε=0), used to calculate the orthorhombic elastic constants.

QED Based Calculation of the Fine Structure Constant

Energy Technology Data Exchange (ETDEWEB)

Lestone, John Paul [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2016-10-13

Quantum electrodynamics is complex and its associated mathematics can appear overwhelming for those not trained in this field. Here, semi-classical approaches are used to obtain a more intuitive feel for what causes electrostatics, and the anomalous magnetic moment of the electron. These intuitive arguments lead to a possible answer to the question of the nature of charge. Virtual photons, with a reduced wavelength of λ, are assumed to interact with isolated electrons with a cross section of πλ². This interaction is assumed to generate time-reversed virtual photons that are capable of seeking out and interacting with other electrons. This exchange of virtual photons between particles is assumed to generate and define the strength of electromagnetism. With the inclusion of near-field effects the model presented here gives a fine structure constant of ~1/137 and an anomalous magnetic moment of the electron of ~0.00116. These calculations support the possibility that near-field corrections are the key to understanding the numerical value of the dimensionless fine structure constant.

A lattice QCD calculation of the transverse decay constant of the b1(1235) meson

International Nuclear Information System (INIS)

Jansen, K.; McNeile, C.; Michael, C.; Urbach, C.

2009-10-01

We review various B meson decays that require knowledge of the transverse decay constant of the b 1 (1235) meson. We report on an exploratory lattice QCD calculation of the transverse decay constant of the b 1 meson. The lattice QCD calculations used unquenched gauge configurations, at two lattice spacings, generated with two flavours of sea quarks. The twisted mass formalism is used. (orig.)

Ultrasound automated volume calculation in reproduction and in pregnancy.

Science.gov (United States)

Ata, Baris; Tulandi, Togas

2011-06-01

To review studies assessing the application of ultrasound automated volume calculation in reproductive medicine. We performed a literature search using the keywords "SonoAVC, sonography-based automated volume calculation, automated ultrasound, 3D ultrasound, antral follicle, follicle volume, follicle monitoring, follicle tracking, in vitro fertilization, controlled ovarian hyperstimulation, embryo volume, embryonic volume, gestational sac, and fetal volume" and conducted the search in PubMed, Medline, EMBASE, and the Cochrane Database of Systematic Reviews. Reference lists of identified reports were manually searched for other relevant publications. Automated volume measurements are in very good agreement with actual volumes of the assessed structures or with other validated measurement methods. The technique seems to provide reliable and highly reproducible results under a variety of conditions. Automated measurements take less time than manual measurements. Ultrasound automated volume calculation is a promising new technology which is already used in daily practice especially for assisted reproduction. Improvements to the technology will undoubtedly render it more effective and increase its use. Copyright © 2011 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

Can we calculate the fundamental dimensionless constants of physics

International Nuclear Information System (INIS)

Barut, A.O.

1987-07-01

We review some dynamical models to calculate the dimensionless constants α=e 2 /4πε 0 (h/2π)c, β=M p /m e (or β'=m μ /m e ), γ=G Fermi m e 2 /c(h/2π) 3 and δ=G Newton m e 2 /(e 2 /4πε 0 ) which are associated with the four different manifestations (electromagnetic, strong, weak and gravitational) of a possible single interaction. (author). 15 refs

Piezoelectric constants for ZnO calculated using classical polarizable core-shell potentials

International Nuclear Information System (INIS)

Dai Shuangxing; Dunn, Martin L; Park, Harold S

2010-01-01

We demonstrate the feasibility of using classical atomistic simulations, i.e. molecular dynamics and molecular statics, to study the piezoelectric properties of ZnO using core-shell interatomic potentials. We accomplish this by reporting the piezoelectric constants for ZnO as calculated using two different classical interatomic core-shell potentials: that originally proposed by Binks and Grimes (1994 Solid State Commun. 89 921-4), and that proposed by Nyberg et al (1996 J. Phys. Chem. 100 9054-63). We demonstrate that the classical core-shell potentials are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio calculations. We further demonstrate that while the presence of the shell is required to capture the electron polarization effects that control the clamped ion part of the piezoelectric constant, the major shortcoming of the classical potentials is a significant underprediction of the clamped ion term as compared to previous ab initio results. However, the present results suggest that overall, these classical core-shell potentials are sufficiently accurate to be utilized for large scale atomistic simulations of the piezoelectric response of ZnO nanostructures.

A low-temperature (4-300K) constant volume gas thermometer

International Nuclear Information System (INIS)

Combarieu, A. de

1976-01-01

A constant volume gas thermometer was built to calibrate the various secondary thermometers used at low temperature. This gas thermometer is placed in a cryostat where any stable temperature between 4 and 300K may be obtained. The principle is outlined, then the gas thermometer and its auxiliary equipment are briefly described; the corrections to be applied to the results are given and a table shows the values obtained [fr

Numerical evaluation of acoustic characteristics and their damping of a thrust chamber using a constant-volume bomb model

Directory of Open Access Journals (Sweden)

Jianxiu QIN

2018-03-01

Full Text Available In order to numerically evaluate the acoustic characteristics of liquid rocket engine thrust chambers by means of a computational fluid dynamics method, a mathematical model of an artificial constant-volume bomb is proposed in this paper. A localized pressure pulse with a very high amplitude can be imposed on specified regions in a combustion chamber, the numerical procedure of which is described. Pressure oscillations actuated by the released constant-volume bomb can then be analyzed via Fast Fourier Transformation (FFT, and their modes can be identified according to the theoretical acoustic eigenfrequencies of the thrust chamber. The damping performances of the corresponding acoustic modes are evaluated by the half-power bandwidth method. The predicted acoustic characteristics and their damping for a special engine combustor agree well with the experimental data, validating the mathematical model and its numerical procedures. A small-thrust liquid rocket engine chamber is then analyzed by the present model. The First Longitudinal (1L acoustic mode can be excited easily and is hard to be damped. The axial position of the central constant-volume bomb has little influence on the amplitude and damping capacity of the First Radial (1R and 1L acoustic modes. Tangential acoustic modes can only be triggered by an off-centered constant-volume bomb, among which the First Tangential (1T mode is the strongest and regarded as the most harmful one. The amplitude of the 1L acoustic mode is smaller, but its damping factor is larger, as a constant-volume bomb is imposed approaching the injector face. These results are contributed to evaluate the acoustic characteristics and their damping of the combustion chamber. Keywords: Acoustic mode, Constant-volume bomb, Damping characteristics, Damping factor, Half-power bandwidth, Pressure oscillation

High speed analysis of high pressure combustion in a constant volume cell

NARCIS (Netherlands)

Frijters, P.J.M.; Klein-Douwel, R.J.H.; Manski, S.S.; Somers, L.M.T.; Baert, R.S.G.; Dias, V.

2005-01-01

A combustion process with N2, O2 and C2H4 as fuel used in an opticallyaccessible, high pressure, high temperature, constant volume cell forresearch on diesel fuel spray formation, is studied. The flame frontspeed Vf,HS is determined using high speed imaging. The pressure traceof the combustion

Application of the variational method for calculation of neutron spectra and group constants - Master thesis

International Nuclear Information System (INIS)

Milosevic, M.

1979-01-01

One-dimensional variational method for cylindrical configuration was applied for calculating group constants, together with effects of elastic slowing down, anisotropic elastic scattering, inelastic scattering, heterogeneous resonance absorption with the aim to include the presence of a number of different isotopes and effects of neutron leakage from the reactor core. Neutron flux shape P 3 and adjoint function are proposed in order to enable calculation of smaller size reactors and inclusion of heterogeneity effects by cell calculations. Microscopic multigroup constants were prepared based on the UKNDL data library. Analytical-numerical approach was applied for solving the equations of the P 3 approximation to obtain neutron flux moments and adjoint functions

Volume calculation from limited number of MR imaging sections

International Nuclear Information System (INIS)

Wang, J.; Mezrich, R.; Sebok, D.

1988-01-01

Magnetic resonance imaging is an accurate and noninvasive way to obtain cardiac geometrical information. For the quantification of left ventricular dynamic parameters, sections are taken along the long axis of the ventricle. Due to the limited number of sections that can be obtained in a reasonable amount of scanning time, the estimation of longitudinal dimension is usually the cause of error in volume calculation. The starting and ending sections are best estimated by guidance of the short axis cuts. This can only guarantee first-order accuracy. Simpson's rule for summation of areas to calculate volume, which is the commonly used method, assumes an accurate knowledge of the starting and ending points of integration. When this assumption is not perfectly met, Simpson's rule tends to unsystemically over- or underestimate the true volume. Due to this concern, some researchers adopt the images from the short axis cut to aid the volume calculation. This can improve the accuracy, but makes the already long scanning time longer. The authors have derived a method of extrapolation and intrapolation based on no more information than usually available to correct the volume over- or underestimated by the Simpson's rule

A lattice QCD calculation of the transverse decay constant of the b{sub 1}(1235) meson

Energy Technology Data Exchange (ETDEWEB)

Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; McNeile, C. [Wuppertal Univ. (Germany). Theoretische Teilchenphysik; Michael, C. [Liverpool Univ. (United Kingdom). Theoretical Physics Division, Dept. of Mathematical Sciences; Urbach, C. [Humboldt-Univ., Berlin (Germany). Theorie der Elementarteilchen

2009-10-15

We review various B meson decays that require knowledge of the transverse decay constant of the b{sub 1}(1235) meson. We report on an exploratory lattice QCD calculation of the transverse decay constant of the b{sub 1} meson. The lattice QCD calculations used unquenched gauge configurations, at two lattice spacings, generated with two flavours of sea quarks. The twisted mass formalism is used. (orig.)

A first-principles approach to finite temperature elastic constants

Energy Technology Data Exchange (ETDEWEB)

Wang, Y; Wang, J J; Zhang, H; Manga, V R; Shang, S L; Chen, L-Q; Liu, Z-K [Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)

2010-06-09

A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni{sub 3}Al from 0 K up to their respective melting points show excellent agreement between the predicted values and existing experimental measurements.

A first-principles approach to finite temperature elastic constants

International Nuclear Information System (INIS)

Wang, Y; Wang, J J; Zhang, H; Manga, V R; Shang, S L; Chen, L-Q; Liu, Z-K

2010-01-01

A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni 3 Al from 0 K up to their respective melting points show excellent agreement between the predicted values and existing experimental measurements.

First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium

DEFF Research Database (Denmark)

Rusakov, Yury Yu; Krivdin, Leonid B.; Østerstrøm, Freja From

2013-01-01

This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling...... constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels in a good agreement with experiment. A new full-electron basis set av3z-J for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations...... of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while...

Stresses and elastic constants of crystalline sodium, from molecular dynamics

International Nuclear Information System (INIS)

Schiferl, S.K.

1985-02-01

The stresses and the elastic constants of bcc sodium are calculated by molecular dynamics (MD) for temperatures to T = 340K. The total adiabatic potential of a system of sodium atoms is represented by pseudopotential model. The resulting expression has two terms: a large, strictly volume-dependent potential, plus a sum over ion pairs of a small, volume-dependent two-body potential. The stresses and the elastic constants are given as strain derivatives of the Helmholtz free energy. The resulting expressions involve canonical ensemble averages (and fluctuation averages) of the position and volume derivatives of the potential. An ensemble correction relates the results to MD equilibrium averages. Evaluation of the potential and its derivatives requires the calculation of integrals with infinite upper limits of integration, and integrand singularities. Methods for calculating these integrals and estimating the effects of integration errors are developed. A method is given for choosing initial conditions that relax quickly to a desired equilibrium state. Statistical methods developed earlier for MD data are extended to evaluate uncertainties in fluctuation averages, and to test for symmetry. 45 refs., 10 figs., 4 tabs

Preparation of small group constants for calculation of shielding

International Nuclear Information System (INIS)

Khokhlov, V.F.; Shejno, I.N.; Tkachev, V.D.

1979-01-01

Studied is the effect of the shielding calculation error connected with neglect of the angular and spatial neutron flux dependences while determining the small-group constants on the basis of the many-group ones. The economical method allowing for dependences is proposed. The spatial dependence is substituted by the average value according to the zones singled out in the limits of the zones of the same content; the angular cross section dependence is substituted by the average values in the half-ranges of the angular variable. To solve the transfer equation the ALGOL-ROSA-M program using the method of characteristic interpolation and trial run method is developed. The program regards correctly for nonscattered and single scattered radiations. Compared are the calculation results of neutron transmission (10.5 MeV-0.01 eV) in the 21-group approximation with the 3-group calculations for water (the layer thickness is 30 cm) and 5-group calculations for heterogeneous shielding of alternating stainless steel layers (3 layers, each of the 16 cm thickness) and graphite layers (2 layers, each of the 20 cm thickness). The analysis shows that the method proposed permits to obtain rather accurate results in the course of preparation of the small-group cross sections, decreasing considerably the number of the groups (from 21 to 3-5) and saving the machine time

Osmosis-induced water uptake by Eurobitum bituminized radioactive waste and pressure development in constant volume conditions

International Nuclear Information System (INIS)

Mariën, A.; Mokni, N.; Valcke, E.; Olivella, S.; Smets, S.; Li, X.

2013-01-01

Highlights: ► The water uptake by Eurobitum is studied to judge the safety of geological disposal. ► High pressures of up to 20 MPa are measured in constant volume water uptake tests. ► The morphology of leached Eurobitum samples is studied with μCT and ESEM. ► The observations are reproduced by an existing CHM formulation for Eurobitum. - Abstract: The chemo-hydro-mechanical (CHM) interaction between swelling Eurobitum radioactive bituminized waste (BW) and Boom Clay is investigated to assess the feasibility of geological disposal for the long-term management of this waste. These so-called compatibility studies include laboratory water uptake tests at Belgian Nuclear Research Center SCK-CEN, and the development of a coupled CHM formulation for Eurobitum by the International Center for Numerical Methods and Engineering (CIMNE, Polytechnical University of Cataluña, Spain). In the water uptake tests, the osmosis-induced swelling, pressure increase and NaNO 3 leaching of small cylindrical BW samples (diameter 38 mm, height 10 mm) is studied under constant total stress conditions and nearly constant volume conditions; the actual geological disposal conditions should be intermediate between these extremes. Two nearly constant volume tests were stopped after 1036 and 1555 days to characterize the morphology of the hydrated BW samples and to visualize the hydrated part with microfocus X-ray Computer Tomography (μCT) and Environmental Scanning Electron Microscopy (ESEM). In parallel, a coupled CHM formulation is developed that describes chemically and hydraulically coupled flow processes in porous materials with salt crystals, and that incorporates a porosity dependent membrane efficiency, permeability and diffusivity. When Eurobitum BW is hydrated in (nearly) constant volume conditions, the osmosis-induced water uptake results in an increasing pressure to values that can be (in theory) as high as 42.8 MPa, being the osmotic pressure of a saturated NaNO 3

Continuous energy Monte Carlo method based homogenization multi-group constants calculation

International Nuclear Information System (INIS)

Li Mancang; Wang Kan; Yao Dong

2012-01-01

The efficiency of the standard two-step reactor physics calculation relies on the accuracy of multi-group constants from the assembly-level homogenization process. In contrast to the traditional deterministic methods, generating the homogenization cross sections via Monte Carlo method overcomes the difficulties in geometry and treats energy in continuum, thus provides more accuracy parameters. Besides, the same code and data bank can be used for a wide range of applications, resulting in the versatility using Monte Carlo codes for homogenization. As the first stage to realize Monte Carlo based lattice homogenization, the track length scheme is used as the foundation of cross section generation, which is straight forward. The scattering matrix and Legendre components, however, require special techniques. The Scattering Event method was proposed to solve the problem. There are no continuous energy counterparts in the Monte Carlo calculation for neutron diffusion coefficients. P 1 cross sections were used to calculate the diffusion coefficients for diffusion reactor simulator codes. B N theory is applied to take the leakage effect into account when the infinite lattice of identical symmetric motives is assumed. The MCMC code was developed and the code was applied in four assembly configurations to assess the accuracy and the applicability. At core-level, A PWR prototype core is examined. The results show that the Monte Carlo based multi-group constants behave well in average. The method could be applied to complicated configuration nuclear reactor core to gain higher accuracy. (authors)

Calculation of the Spontaneous Polarization and the Dielectric Constant as a Function of Temperature for

Directory of Open Access Journals (Sweden)

Hamit Yurtseven

2012-01-01

Full Text Available The temperature dependence of the spontaneous polarization P is calculated in the ferroelectric phase of KH2PO4 (KDP at atmospheric pressure (TC = 122 K. Also, the dielectric constant ε is calculated at various temperatures in the paraelectric phase of KDP at atmospheric pressure. For this calculation of P and ε, by fitting the observed Raman frequencies of the soft mode, the microscopic parameters of the pure tunnelling model are obtained. In this model, the proton-lattice interaction is not considered and the collective proton mode is identified with the soft-mode response of the system. Our calculations show that the spontaneous polarization decreases continuously in the ferroelectric phase as approaching the transition temperature TC. Also, the dielectric constant decreases with increasing temperature and it diverges in the vicinity of the transition temperature (TC = 122 K for KDP according to the Curie-Weiss law.

BED-Volume histograms calculation for routine clinical dosimetry in brachytherapy

International Nuclear Information System (INIS)

Galelli, M.; Feroldi, P.

1995-01-01

The consideration of volumes is essential in Brachytherapy clinical dosimetry (I.C.R.U). Indeed, several indices, all based on dose-volume histograms (DVHs), have been designed in order to evaluate: before the therapy the volumetric quality of different possible implant geometries; during the therapy the consistency of the real and the previsional implants. Radiobiological evaluations, considering the dose deposition temporal pattern of treatment, can be usefully added to dosimetric calculations, to compare different treatment schedules. The Linear-Quadratic model is the most used: radiobiological modelisation and Biologically Effective Dose (BED) is principal related dosimetric quantity. Therefore, the consideration of BED-volume histogram (BED-VHs) is a straightforward extension of DVHs. In practice, BED-VHs can help relative comparisons and optimisations in treatment planning when combined to dose-volume histograms. Since 1994 the dosimetric calculations for all the gynecological brachytherapy treatments are performed considering also DVHs and BED-VHs. In this presentation we show the methods of BEDVHs calculation, together with some typical results

Numerical evaluation of acoustic characteristics and their damping of a thrust chamber using a constant-volume bomb model

OpenAIRE

Jianxiu QIN; Huiqiang ZHANG; Bing WANG

2018-01-01

In order to numerically evaluate the acoustic characteristics of liquid rocket engine thrust chambers by means of a computational fluid dynamics method, a mathematical model of an artificial constant-volume bomb is proposed in this paper. A localized pressure pulse with a very high amplitude can be imposed on specified regions in a combustion chamber, the numerical procedure of which is described. Pressure oscillations actuated by the released constant-volume bomb can then be analyzed via Fas...

Spray combustion of Jet-A and diesel fuels in a constant volume combustion chamber

KAUST Repository

Jing, Wei; Roberts, William L.; Fang, Tiegang

2015-01-01

This work investigates the spray combustion of Jet-A fuel in an optical constant-volume combustion chamber under different ambient initial conditions. Ambient temperature was varied at 800 K, 1000 K, and 1200 K and five different ambient O2

First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Nyawere, P.W.O., E-mail: otienop98@yahoo.ca [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Department of Computing, Kabarak University, P.O. - Private Bag - 20157 Kabarak (Kenya); The Abdus Salam International Centre for Theoretical Physics, Trieste (Italy); Makau, N.W., E-mail: wanimak@yahoo.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Amolo, G.O., E-mail: georgeamolo862@gmail.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya)

2014-02-01

All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF{sub 2} have been calculated using first principles methods. We have employed density-functional theory within generalized gradient approximation (GGA) using a plane-wave pseudopotentials method and a plane-wave basis set. The calculated elastic constant values for a cubic phase compare well with recent theoretical and experimental calculations. The bulk modulus derived from the elastic constant calculations of orthorhombic phase of BaF{sub 2} is 94.5 GPa and those of hexagonal phase is 161 GPa. These values are in good agreement with experimental data available. Stability of these phases of BaF{sub 2} is also estimated in different crystallographic directions.

Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential

DEFF Research Database (Denmark)

Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

2014-01-01

We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...... shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants...

Relativistic DFT calculations of hyperfine coupling constants in the 5d hexafluorido complexes

DEFF Research Database (Denmark)

Haase, Pi Ariane Bresling; Repisky, Michal; Komorovsky, Stanislav

2018-01-01

We have investigated the performance of the most popular relativistic density functional theory methods, zeroth order regular approximation (ZORA) and 4-component Dirac-Kohn-Sham (DKS), in the calculation of the recently measured hyperfine coupling constants of ReIV and IrIV in their hexafluorido...

A library of neutron data for calculating group constants

International Nuclear Information System (INIS)

Koshcheev, V.N.; Nikolaev, M.N.

1987-01-01

This paper describes the first version of a computerized library evaluated neutron data files (FOND) which includes data on the 67 most important nuclear reactor and radiation shielding materials. The data are represented in the ENDF/B format. The sources of data were the results of evaluations of data from differential neutron physics experiments conducted both in the USSR and abroad. The first version of the FOND library is not intended for use in reactor and shielding design calculations, but rather to serve as the basis for developing a corrected version which will guarantee adequate description of the results of a representative set of macroscopic experiments, and for generating multigroup constant systems in methodological research. (author)

Thermosetting resins with high fractions of free volume and inherently low dielectric constants.

Science.gov (United States)

Lin, Liang-Kai; Hu, Chien-Chieh; Su, Wen-Chiung; Liu, Ying-Ling

2015-08-18

This work demonstrates a new class of thermosetting resins, based on Meldrum's acid (MA) derivatives, which have high fractions of free volume and inherently low k values of about 2.0 at 1 MHz. Thermal decomposition of the MA groups evolves CO2 and acetone to create air-trapped cavities so as to reduce the dielectric constants.

Three-body interactions and the elastic constants of hcp solid 4He

Science.gov (United States)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-09-01

The effect of three-body interactions on the elastic properties of hexagonal close packed solid 4He is investigated using variational path integral (VPI) Monte Carlo simulations. The solid's nonzero elastic constants are calculated, at T = 0 K and for a range of molar volumes from 7.88 cm3/mol to 20.78 cm3/mol, from the bulk modulus and the three pure shear constants C0, C66, and C44. Three-body interactions are accounted for using our recently reported perturbative treatment based on the nonadditive three-body potential of Cencek et al. Previous studies have attempted to account for the effect of three-body interactions on the elastic properties of solid 4He; however, these calculations have treated zero point motions using either the Einstein or Debye approximations, which are insufficient in the molar volume range where solid 4He is characterized as a quantum solid. Our VPI calculations allow for a more accurate treatment of the zero point motions which include atomic correlation. From these calculations, we find that agreement with the experimental bulk modulus is significantly improved when three-body interactions are considered. In addition, three-body interactions result in non-negligible differences in the calculated pure shear constants and nonzero elastic constants, particularly at higher densities, where differences of up to 26.5% are observed when three-body interactions are included. We compare to the available experimental data and find that our results are generally in as good or better agreement with experiment as previous theoretical investigations.

A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

Science.gov (United States)

Vargas, Francisco M.

2014-01-01

The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

Using the Wolfsberg--Schactschneider program to calculate equilibrium constants for isotopic acetylenes

International Nuclear Information System (INIS)

Liu, D.K.K.; Pyper, J.W.

1977-01-01

Equilibrium constants were calculated for the gas-phase isotopic exchange reactions C 2 H 2 + C 2 D 2 = 2C 2 HD and C 2 H 2 + D 2 O = C 2 D 2 + H 2 O at temperatures ranging from 40 to 2000 0 K. No corrections to the harmonic approximation were made. The results agree quite well with experimental measurements

Comparison of Green-Kubo and nonequilibrium calculations of the self-diffusion constant of a Lennard-Jones fluid

International Nuclear Information System (INIS)

Erpenbeck, J.J.

1987-01-01

We apply the so-called ''synthetic'' nonequilibrium molecular-dynamics method to the calculation of the self-diffusion constant of a Lennard-Jones fluid at a number density of 0.85/σ 3 and a temperature of 1.08 epsilon-c/k/sub B/ (where epsilon-c and σ are the energy and length parameters of the potential and k/sub B/ is the Boltzmann constant). By comparing with the Green-Kubo calculation for the same state of the system and for the same number of particles, N, we find the latter calculation to yield more precise values of the self-diffusion constant for a given number of molecular-dynamics time steps. Even at small values of the diffusion current, a nontrivial time is needed for the nonequilibrium calculation to reach the steady state. For larger values of the driving force, the steady-state flow appears to become unstable and evidence of a secondary flow pattern is presented. The presence of these instabilities acts as a limit to the range of the driving force for which the steady-state method can be applied. With increasing N the range of stable values of the diffusion current density decreases. For the Green-Kubo calculations, the N dependence of the self-diffusion constant is found to be anomalous for N = 108, with the 1/N dependence only exhibited for at least 500 particles. The nonequilibrium results, while approximately independent of N for 108 and 500 particles, are found to have a similar anomalous N dependence when we extend the calculations to 1372 particles, thereby bringing the Green-Kubo and nonequilibrium results into agreement in the large-system limit

Diameter structure modeling and the calculation of plantation volume of black poplar clones

Directory of Open Access Journals (Sweden)

Andrašev Siniša

2004-01-01

Full Text Available A method of diameter structure modeling was applied in the calculation of plantation (stand volume of two black poplar clones in the section Aigeiros (Duby: 618 (Lux and S1-8. Diameter structure modeling by Weibull function makes it possible to calculate the plantation volume by volume line. Based on the comparison of the proposed method with the existing methods, the obtained error of plantation volume was less than 2%. Diameter structure modeling and the calculation of plantation volume by diameter structure model, by the regularity of diameter distribution, enables a better analysis of the production level and assortment structure and it can be used in the construction of yield and increment tables.

Calculating regional tissue volume for hyperthermic isolated limb perfusion: Four methods compared.

Science.gov (United States)

Cecchin, D; Negri, A; Frigo, A C; Bui, F; Zucchetta, P; Bodanza, V; Gregianin, M; Campana, L G; Rossi, C R; Rastrelli, M

2016-12-01

Hyperthermic isolated limb perfusion (HILP) can be performed as an alternative to amputation for soft tissue sarcomas and melanomas of the extremities. Melphalan and tumor necrosis factor-alpha are used at a dosage that depends on the volume of the limb. Regional tissue volume is traditionally measured for the purposes of HILP using water displacement volumetry (WDV). Although this technique is considered the gold standard, it is time-consuming and complicated to implement, especially in obese and elderly patients. The aim of the present study was to compare the different methods described in the literature for calculating regional tissue volume in the HILP setting, and to validate an open source software. We reviewed the charts of 22 patients (11 males and 11 females) who had non-disseminated melanoma with in-transit metastases or sarcoma of the lower limb. We calculated the volume of the limb using four different methods: WDV, tape measurements and segmentation of computed tomography images using Osirix and Oncentra Masterplan softwares. The overall comparison provided a concordance correlation coefficient (CCC) of 0.92 for the calculations of whole limb volume. In particular, when Osirix was compared with Oncentra (validated for volume measures and used in radiotherapy), the concordance was near-perfect for the calculation of the whole limb volume (CCC = 0.99). With methods based on CT the user can choose a reliable plane for segmentation purposes. CT-based methods also provides the opportunity to separate the whole limb volume into defined tissue volumes (cortical bone, fat and water). Copyright © 2016 Elsevier Ltd. All rights reserved.

Does the Addition of Inert Gases at Constant Volume and Temperature Affect Chemical Equilibrium?

Science.gov (United States)

Paiva, Joao C. M.; Goncalves, Jorge; Fonseca, Susana

2008-01-01

In this article we examine three approaches, leading to different conclusions, for answering the question "Does the addition of inert gases at constant volume and temperature modify the state of equilibrium?" In the first approach, the answer is yes as a result of a common students' alternative conception; the second approach, valid only for ideal…

Comparison of the accuracy of three angiographic methods for calculating left ventricular volume measurement

International Nuclear Information System (INIS)

Hu Lin; Cui Wei; Shi Hanwen; Tian Yingping; Wang Weigang; Feng Yanguang; Huang Xueyan; Liu Zhisheng

2003-01-01

Objective: To compare the relative accuracy of three methods measuring left ventricular volume by X-ray ventriculography: single plane area-length method, biplane area-length method, and single-plane Simpson's method. Methods: Left ventricular casts were obtained within 24 hours after death from 12 persons who died from non-cardiac causes. The true left ventricular cast volume was measured by water displacement. The calculated volume of the casts was obtained with 3 angiographic methods, i.e., single-plane area-length method, biplane area-length method, and single-plane Simpson's method. Results: The actual average volume of left ventricular casts was (61.17±26.49) ml. The left ventricular volume was averagely (97.50±35.56) ml with single plane area-length method, (90.51±36.33) ml with biplane area-length method, and (65.00± 23.63) ml with single-plane Simpson's method. The left ventricular volumes calculated with single-plane and biplane area-length method were significantly larger than that the actual volumes (P 0.05). The left ventricular volumes calculated with single-plane and biplane area-length method were significantly larger than those calculated with single-plane Simpson's method (P 0.05). The over-estimation of left ventricular volume by single plane area-length method (36.34±17.98) ml and biplane area-length method (29.34±15.59) ml was more obvious than that calculated by single-plane Simpson's method (3.83±8.48) ml. Linear regression analysis showed that there was close correlations between left ventricular volumes calculated with single plane area-length method, biplane area-length method, Simpson's method and the true volume (all r>0.98). Conclusion: Single-plane Simpson's method is more accurate than single plane area-length method and biplane area-length method for left ventricular volume measurement; however, both the single-plane and biplane area-length methods could be used in clinical practice, especially in those imaging modality

Use of Moeller-Plesset perturbation theory in molecular calculations: Spectroscopic constants of first row diatomic molecules

International Nuclear Information System (INIS)

Dunning, T.H. Jr.; Peterson, K.A.

1998-01-01

The convergence of Moeller - Plesset perturbation expansions (MP2 - MP4/MP5) for the spectroscopic constants of a selected set of diatomic molecules (BH, CH, HF, N 2 , CO, and F 2 ) has been investigated. It was found that the second-order perturbation contributions to the spectroscopic constants are strongly dependent on basis set, more so for HF and CO than for BH. The MP5 contributions for HF were essentially zero for the cc-pVDZ basis set, but increased significantly with basis set illustrating the difficulty of using small basis sets as benchmarks for correlated calculations. The convergence behavior of the exact Moeller - Plesset perturbation expansions were investigated using estimates of the complete basis set limits obtained using large correlation consistent basis sets. For BH and CH, the perturbation expansions of the spectroscopic constants converge monotonically toward the experimental values, while for HF, N 2 , CO, and F 2 , the expansions oscillate about the experimental values. The perturbation expansions are, in general, only slowly converging and, for HF, N 2 , CO, and F 2 , appear to be far from convergence at MP4. In fact, for HF, N 2 , and CO, the errors in the calculated spectroscopic constants for the MP4 method are larger than those for the MP2 method (the only exception is D e ). The current study, combined with other recent studies, raises serious doubts about the use of Moeller - Plesset perturbation theory to describe electron correlation effects in atomic and molecular calculations. copyright 1998 American Institute of Physics

Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

Science.gov (United States)

Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

2015-08-11

We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.

Pressure Dependence of Molar Volume near the Melting Point in Benzene

Institute of Scientific and Technical Information of China (English)

无

2007-01-01

The pressure dependence of the molar volume was at constant temperatures close to the melting point in benzene. The molar volume of benzene was calculated using experimental data for the thermal expansivity for constant temperatures of 25℃, 28.5℃, 40℃, and 51℃ at various pressures for both the solid and liquid phases. The predictions are in good agreement with the observed volumes in both the solid and liquid phases of benzene. The predicted values of the molar volume for a constant temperature of 28.5℃ in the liquid phase of benzene agree well with experimental data in the literature.

Macroscopic multigroup constants for accelerator driven system core calculation

International Nuclear Information System (INIS)

Heimlich, Adino; Santos, Rubens Souza dos

2011-01-01

The high-level wastes stored in facilities above ground or shallow repositories, in close connection with its nuclear power plant, can take almost 106 years before the radiotoxicity became of the order of the background. While the disposal issue is not urgent from a technical viewpoint, it is recognized that extended storage in the facilities is not acceptable since these ones cannot provide sufficient isolation in the long term and neither is it ethical to leave the waste problem to future generations. A technique to diminish this time is to transmute these long-lived elements into short-lived elements. The approach is to use an Accelerator Driven System (ADS), a sub-critical arrangement which uses a Spallation Neutron Source (SNS), after separation the minor actinides and the long-lived fission products (LLFP), to convert them to short-lived isotopes. As an advanced reactor fuel, still today, there is a few data around these type of core systems. In this paper we generate macroscopic multigroup constants for use in calculations of a typical ADS fuel, take into consideration, the ENDF/BVI data file. Four energy groups are chosen to collapse the data from ENDF/B-VI data file by PREPRO code. A typical MOX fuel cell is used to validate the methodology. The results are used to calculate one typical subcritical ADS core. (author)

Fast Near-Field Calculation for Volume Integral Equations for Layered Media

DEFF Research Database (Denmark)

Kim, Oleksiy S.; Meincke, Peter; Breinbjerg, Olav

2005-01-01

. Afterwards, the scattered electric field can be easily computed at a regular rectangular grid on any horizontal plane us-ing a 2-dimensional FFT. This approach provides significant speedup in the near-field calculation in comparison to a straightforward numerical evaluation of the ra-diation integral since......An efficient technique based on the Fast Fourier Transform (FFT) for calculating near-field scattering by dielectric objects in layered media is presented. A higher or-der method of moments technique is employed to solve the volume integral equation for the unknown induced volume current density...

A method for bubble volume calculating in vertical two-phase flow

International Nuclear Information System (INIS)

Wang, H Y; Dong, F

2009-01-01

The movement of bubble is a basic subject in gas-liquid two-phase flow research. A method for calculating bubble volume which is one of the most important characters in bubble motion research was proposed. A suit of visualized experimental device was designed and set up. Single bubble rising in stagnant liquid in a rectangular tank was studied using the high-speed video system. Bubbles generated by four orifice with different diameter (1mm, 2mm, 3mm, 4mm) were recorded respectively. Sequences of recorded high-speed images were processed by digital image processing method, such as image noise remove, binary image transform, bubble filling, and so on. then, Several parameters could be obtained from the processed image. Bubble area, equivalent diameter, bubble velocity, bubble acceleration are all indispensable in bubble volume calculating. In order to get the force balance equation, forces that work on bubble along vertical direction, including drag force, virtual mass force, buoyancy, gravity and liquid thrust, were analyzed. Finally, the bubble volume formula could be derived from the force balance equation and bubble parameters. Examples were given to shown the computing process and results. Comparison of the bubble volume calculated by geomettic method and the present method have shown the superiority of the proposed method in this paper.

Soot temperature and KL factor for biodiesel and diesel spray combustion in a constant volume combustion chamber

KAUST Repository

Zhang, Ji; Jing, Wei; Roberts, William L.; Fang, Tiegang

2013-01-01

This paper presents measurements of the soot temperature and KL factor for biodiesel and diesel combustion in a constant volume chamber using a two-color technique. This technique uses a high-speed camera coupled with two narrowband filters (550. nm

105-KW Sandfilter Backwash Pit sludge volume calculation

International Nuclear Information System (INIS)

Dodd, E.N. Jr.

1995-01-01

The volume of sludge contained in the 100-KW Sandfilter Backwash Pit (SFBWP) was calculated from depth measurements of the sludge, pit dimension measurements and analysis of video tape recordings taken by an underwater camera. The term sludge as used in this report is any combination of sand, sediment, or corrosion products visible in the SFBWP area. This work was performed to determine baseline volume for use in determination of quantities of uranium and plutonium deposited in the pit from sandfilter backwashes. The SFBWP has three areas where sludge is deposited: (1) the main pit floor, (2) the transfer channel floor, and (3) the surfaces and structures in the SFBWP. The depths of sludge and the uniformity of deposition varies significantly between these three areas. As a result, each of the areas was evaluated separately. The total volume of sludge determined was 3.75 M 3 (132.2 ft 3 )

Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

Science.gov (United States)

Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

2011-03-01

Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

Waste Retrieval Sluicing System Campaign Number 3 Solids Volume Transferred Calculation

International Nuclear Information System (INIS)

CAROTHERS, K.G.

1999-01-01

Waste Retrieval Sluicing System (WRSS) operations at tank 241-C-106 began on Wednesday, November 18, 1998. The purpose of this system is to retrieve and transfer the high-heat sludge from the tank for storage in double-shell tank 241-AY-102, thereby resolving the high-heat safety issue for the tank, and to demonstrate modernized past-practice retrieval technology for single-shell tank waste. Performance Agreement (PA) TWR 1.2.2, C-106 Sluicing, was established by the Department of Energy, Office of River Protection (ORP) for achieving completion of sluicing retrieval of waste from tank 241-C-106 by September 30, 1999. This level of sludge removal is defined in the PA as either removal of approximately 72 inches of sludge or removal of 172,000 gallons of sludge (approximately 62 inches) and less than 6,000 gallons (approximately 2 inches) of sludge removal per 12 hour sluice batch for three consecutive batches. Preliminary calculations of the volume of tank 241-C-106 sludge removed as of September 29, 1999 were provided to ORP documenting completion of PA TWR 1.2.2 (Allen 1999a). The purpose of this calculation is to document the final sludge volume removed from tank 241-C-106 up through September 30, 1999. Additionally, the results of an extra batch completed October 6, 1999 is included to show the total volume of sludge removed through the end of WRSS operations. The calculation of the sludge volume transferred from the tank is guided by engineering procedure HNF-SD-WM-PROC-021, Section 15.0,Rev. 3, sub-section 4.4, ''Calculation of Sludge Transferred.''

Waste Retrieval Sluicing System Campaign Number 3 Solids Volume Transferred Calculation

International Nuclear Information System (INIS)

CAROTHERS, K.G.

1999-01-01

Waste Retrieval Sluicing System (WRSS) operations at tank 241-C-106 began on Wednesday, November 18,1998. The purpose of this system is to retrieve and transfer the high-heat sludge from the tank for storage in double-shell tank 241-AY-102, thereby resolving the high-heat safety issue for the tank, and to demonstrate modernized past-practice retrieval technology for single-shell tank waste. Performance Agreement (PA) TWR 1.2.2, C-106 Sluicing, was established by the Department of Energy, Office of River Protection (ORP) for achieving completion of sluicing retrieval of waste from tank 241-C-106 by September 30,1999. This level of sludge removal is defined in the PA as either removal of approximately 72 inches of sludge or removal of 172,000 gallons of sludge (approximately 62 inches) and less than 6,000 gallons (approximately 2 inches) of sludge removal per 12 hour sluice batch for three consecutive batches. Preliminary calculations of the volume of tank 241-C-106 sludge removed as of September 29, 1999 were provided to ORP documenting completion of PA TWR 1.2.2 (Allen 1999a). The purpose of this calculation is to document the final sludge volume removed from tank 241-C-106 up through September 30, 1999. Additionally, the results of an extra batch completed October 6, 1999 is included to show the total volume of sludge removed through the end of WRSS operations. The calculation of the sludge volume transferred from the tank is guided by engineering procedure HNF-SD-WM-PROC-021, Section 15.0,Rev. 3, sub-section 4.4, ''Calculation of Sludge Transferred.''

EARTHWORK VOLUME CALCULATION FROM DIGITAL TERRAIN MODELS

Directory of Open Access Journals (Sweden)

JANIĆ Milorad

2015-06-01

Full Text Available Accurate calculation of cut and fill volume has an essential importance in many fields. This article shows a new method, which has no approximation, based on Digital Terrain Models. A relatively new mathematical model is developed for that purpose, which is implemented in the software solution. Both of them has been tested and verified in the praxis on several large opencast mines. This application is developed in AutoLISP programming language and works in AutoCAD environment.

A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants

Science.gov (United States)

Fink, Karin; Staemmler, Volker

2013-09-01

A modification of the conventional wavefunction-based CAS-CI method for the calculation of magnetic exchange coupling constants J in small molecules and transition metal complexes is presented. In general, CAS-CI approaches yield much too small values for J since the energies of the important charge transfer configurations are calculated with the ground state orbitals and are therefore much too high. In the present approach we improve these energies by accounting for the relaxation of the orbitals in the charge transfer configurations. The necessary relaxation energies R can be obtained in separate calculations using mononuclear or binuclear model systems. The method is applied to a few examples, small molecules, binuclear transition metal complexes, and bulk NiO. It allows to obtaining fairly reliable estimates for J at costs that are not higher than those of conventional CAS-CI calculations. Therefore, extended and very time-consuming perturbation theory (PT2), configuration interaction (CI), or coupled cluster (CC) schemes on top of the CAS-CI calculation can be avoided and the modified CAS-CI (MCAS-CI) approach can be applied to rather large systems.

Calculated Specific Volumes and Magnetic Moments of the 3d Transition Metal Monoxides

DEFF Research Database (Denmark)

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

1980-01-01

We have performed self-consistent, spin-polarized band structure calculations as a function of the lattice spacing for the 3d metal monoxides in order to obtain the equilibrium lattice constants. The calculated binding from the 3d electrons and the occurrence of antiferromagnetism account...

Is the Ellipsoid Formula the New Standard for 3-Tesla MRI Prostate Volume Calculation without Endorectal Coil?

Science.gov (United States)

Haas, Matthias; Günzel, Karsten; Miller, Kurt; Hamm, Bernd; Cash, Hannes; Asbach, Patrick

2017-01-01

Prostate volume in multiparametric MRI (mpMRI) is of clinical importance. For 3-Tesla mpMRI without endorectal coil, there is no distinctive standard for volume calculation. We tested the accuracy of the ellipsoid formula with planimetric volume measurements as reference and investigated the correlation of gland volume and cancer detection rate on MRI/ultrasound (MRI/US) fusion-guided biopsy. One hundred forty-three patients with findings on 3-Tesla mpMRI suspicious of cancer and subsequent MRI/US fusion-guided targeted biopsy and additional systematic biopsy were analyzed. T2-weighted images were used for measuring the prostate diameters and for planimetric volume measurement by a segmentation software. Planimetric and calculated prostate volumes were compared with clinical data. The median prostate volume was 48.1 ml (interquartile range (IQR) 36.9-62.1 ml). Volume calculated by the ellipsoid formula showed a strong concordance with planimetric volume, with a tendency to underestimate prostate volume (median volume 43.1 ml (IQR 31.2-58.8 ml); r = 0.903, p Tesla mpMRI without endorectal coil. It allows a fast, valid volume calculation in prostate MRI datasets. © 2016 S. Karger AG, Basel.

Constant volume balloons measurements in the urban Marseille and Fos-Berre industrial ozone plumes during ESCOMPTE experiment

Science.gov (United States)

Bénech, Bruno; Ezcurra, Agustin; Lothon, Marie; Saïd, Frédérique; Campistron, Bernard; Lohou, Fabienne; Durand, Pierre

ESCOMPTE programme aims at studying the emissions of primary pollutants in industrial and urban areas, their transport, diffusion and transformation in the atmosphere. This experiment, carried out in southeast France, can be used to validate and to improve meteorological and chemical mesoscale models. One major goal of this experiment was to follow the pollutant plumes, and to investigate its thermodynamic and physico-chemical time evolution. This was realized by means of constant volume balloons, located by global position satellite (GPS) and equipped with thermodynamic and ozone sensors, flying at constant density levels. During the two ESCOMPTE campaigns that took place in June and July 2000 and 2001, 40 balloons were launched, 17 of them equipped with ozone sensors during the day from 0800 to 1800 UTC. Balloons' altitudes flight levels ranged between 400 and 1200 m altitude with Mistral (northerly synoptic flow) and Sea Breeze (southerly breeze) conditions. The atmospheric boundary layer (ABL) topography of the experimental domain is complex and varies strongly from day to day. Its depth presents a large gradient from the sea coast to the north part of the ESCOMPTE domain, and also more complex variability within the domain. The balloons' trajectories describe the evolution of the pollutant plume emitted from the industrial area of Fos-Berre or from the Marseille urban area. Constant volume balloons give a good description of the trajectories of these two plumes. The balloons, which fly at an isopicnic level, cross different atmospheric layers chiefly depending on the ABL height in relation with the constant volume balloons flight level. Thus, each balloon flight is decomposed into different segments that correspond to the same atmospheric layer. In each segment, the ozone content variation is analyzed in relation to other thermodynamical parameters measured by the balloon and mainly to the vapor mixing ratio content. During ESCOMPTE campaign, the mean linear

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

Few-group constants for the calculation of ksub(eff) and Δ(1/ksub(eff)) of fast breeder reactors

International Nuclear Information System (INIS)

Svarny, J.

1978-01-01

A theoretical and numerical analysis is presented of the linear and bilinear weighting of group constants. Special attention is paid to error accumulation in the few-group calculations of reactivity (ksub(eff)) and its first order perturbations caused by inaccuracies in weighting functions. Some theoretical conclusions are supported by calculations of the BN-600 fast breeder reactor. (author)

Potential constants and centrifugal distortion constants of octahedral hexafluoride molecules

Energy Technology Data Exchange (ETDEWEB)

Manivannan, G [Government Thirumagal Mill' s Coll., Gudiyattam, Tamil Nadu (India)

1981-04-01

The kinetic constants method outlined by Thirugnanasambandham (1964) based on Wilson's (1955) group theory has been adapted in evaluating the potential constants for SF/sub 6/, SeF/sub 6/, WF/sub 6/, IrF/sub 6/, UF/sub 6/, NpF/sub 6/, and PuF/sub 6/ using the experimentally observed vibrational frequency data. These constants are used to calculate the centrifugal distortion constants for the first time.

Divided Saddle Theory: A New Idea for Rate Constant Calculation.

Science.gov (United States)

Daru, János; Stirling, András

2014-03-11

We present a theory of rare events and derive an algorithm to obtain rates from postprocessing the numerical data of a free energy calculation and the corresponding committor analysis. The formalism is based on the division of the saddle region of the free energy profile of the rare event into two adjacent segments called saddle domains. The method is built on sampling the dynamics within these regions: auxiliary rate constants are defined for the saddle domains and the absolute forward and backward rates are obtained by proper reweighting. We call our approach divided saddle theory (DST). An important advantage of our approach is that it requires only standard computational techniques which are available in most molecular dynamics codes. We demonstrate the potential of DST numerically on two examples: rearrangement of alanine-dipeptide (CH3CO-Ala-NHCH3) conformers and the intramolecular Cope reaction of the fluxional barbaralane molecule.

Flow-through electroporation based on constant voltage for large-volume transfection of cells.

Science.gov (United States)

Geng, Tao; Zhan, Yihong; Wang, Hsiang-Yu; Witting, Scott R; Cornetta, Kenneth G; Lu, Chang

2010-05-21

Genetic modification of cells is a critical step involved in many cell therapy and gene therapy protocols. In these applications, cell samples of large volume (10(8)-10(9)cells) are often processed for transfection. This poses new challenges for current transfection methods and practices. Here we present a novel flow-through electroporation method for delivery of genes into cells at high flow rates (up to approximately 20 mL/min) based on disposable microfluidic chips, a syringe pump, and a low-cost direct current (DC) power supply that provides a constant voltage. By eliminating pulse generators used in conventional electroporation, we dramatically lowered the cost of the apparatus and improved the stability and consistency of the electroporation field for long-time operation. We tested the delivery of pEFGP-C1 plasmids encoding enhanced green fluorescent protein into Chinese hamster ovary (CHO-K1) cells in the devices of various dimensions and geometries. Cells were mixed with plasmids and then flowed through a fluidic channel continuously while a constant voltage was established across the device. Together with the applied voltage, the geometry and dimensions of the fluidic channel determined the electrical parameters of the electroporation. With the optimal design, approximately 75% of the viable CHO cells were transfected after the procedure. We also generalize the guidelines for scaling up these flow-through electroporation devices. We envision that this technique will serve as a generic and low-cost tool for a variety of clinical applications requiring large volume of transfected cells. Copyright 2010 Elsevier B.V. All rights reserved.

Computational study of the hydrolysis of carbonyl sulphide: Thermodynamics and kinetic constants estimation using ab initio calculations

International Nuclear Information System (INIS)

Vidal-Vidal, Á.; Pérez-Rodríguez, M.; Piñeiro, M.M.

2017-01-01

Highlights: • OCS hydrolysis equilibrium constants were calculated using QM composite methods. • CBS-QB3 was found to be the most adequate method for OCS thermodynamic calculations. • Calculated hydrolysis yields decrease when temperature increases. • The isotopic effect is less significant than temperature or initial concentration dependences. - Abstract: Carbonyl sulphide is the predominant sulphur compound in the atmosphere, contributing to the formation of aerosol particles affecting global climate. Human activity has significantly increased its total amount since the beginning of the Industrial Revolution due to its presence in petroleum and coal, reason why it is necessary to understand and control its emissions. On the other hand, carbonyl sulphide is an undesired substance for catalysis in important industrial processes. Hydrolysis is the most promising among the different strategies to reduce its presence, giving as products carbon dioxide and hydrogen sulphide. In the present work, the mechanism of reaction of carbonyl sulphide hydrolysis process in gas phase was studied from 400 K to 1500 K, equilibrium constants were obtained and reaction yields were estimated, by means of composite quantum-computational methods. Good agreement with literature experimental results confirms the suitability of the chosen methods, specially CBS-QB3, in supporting the reaction mechanism, giving accurate equilibrium constant values, and obtaining realistic yields. The effect of isotopic substitution in OCS was also studied, from 300 K to 1500 K, being much less significant than temperature dependence.

Direct quantum mechanical calculation of the F + H{sub 2} {yields} HF + H thermal rate constant

Energy Technology Data Exchange (ETDEWEB)

Moix, Marc [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain); Huarte-Larranaga, Fermin [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain)], E-mail: fhuarte@pcb.ub.es

2008-07-03

Accurate full-dimensional quantum mechanical thermal rate constant values have been calculated for the F+H{sub 2}{yields}HF+H reaction on the Stark-Werner ab initio potential energy surface. These calculations are based on a flux correlation functions and employ a rigorous statistical sampling scheme to account for the overall rotation and the MCTDH scheme for the wave packet propagation. Our results shed some light on discrepancies on the thermal rate found for previous flux correlation based calculations with respect to accurate reactive scattering results. The resonance pattern of the all-J cumulative reaction probability is analyzed in terms of the partial wave contributions.

Auto-Ignition and Combustion of Diesel Fuel in a Constant-Volume Bomb

Science.gov (United States)

Selden, Robert F

1938-01-01

Report presents the results of a study of variations in ignition lag and combustion associated with changes in air temperature and density for a diesel fuel in a constant-volume bomb. The test results have been discussed in terms of engine performance wherever comparisons could be drawn. The most important conclusions drawn from this investigation are: the ignition lag was essentially independent of the injected fuel quantity. Extrapolation of the curves for the fuel used shows that the lag could not be greatly decreased by exceeding the compression-ignition engines. In order to obtain the best combustion and thermal efficiency, it was desirable to use the longest ignition lag consistent with a permissible rate of pressure rise.

Programmable calculator programs to solve softwood volume and value equations.

Science.gov (United States)

Janet K. Ayer. Sachet

1982-01-01

This paper presents product value and product volume equations as programs for handheld calculators. These tree equations are for inland Douglas-fir, young-growth Douglas-fir, western white pine, ponderosa pine, and western larch. Operating instructions and an example are included.

Axial coupling constant of the nucleon for two flavours of dynamical quarks in finite and infinite volume

International Nuclear Information System (INIS)

Khan, A.A.; Goeckeler, M.; Haegler, P.

2006-03-01

We present data for the axial coupling constant g A of the nucleon obtained in lattice QCD with two degenerate flavours of dynamical non-perturbatively improved Wilson quarks. The renormalisation is also performed non-perturbatively. For the analysis we give a chiral extrapolation formula for g A based on the small scale expansion scheme of chiral effective field theory for two degenerate quark flavours. Applying this formalism in a finite volume we derive a formula that allows us to extrapolate our data simultaneously to the infinite volume and to the chiral limit. Using the additional lattice data in finite volume we are able to determine the axial coupling of the nucleon in the chiral limit without imposing the known value at the physical point. (Orig.)

Axial coupling constant of the nucleon for two flavours of dynamical quarks in finite and infinite volume

Energy Technology Data Exchange (ETDEWEB)

Khan, A.A.; Goeckeler, M. [Regensburg Univ. (Germany). Inst. fuer Theoretische Physik; Haegler, P. [Technische Univ. Muenchen (DE). Physik-Department, Theoretische Physik] (and others)

2006-03-15

We present data for the axial coupling constant g{sub A} of the nucleon obtained in lattice QCD with two degenerate flavours of dynamical non-perturbatively improved Wilson quarks. The renormalisation is also performed non-perturbatively. For the analysis we give a chiral extrapolation formula for g{sub A} based on the small scale expansion scheme of chiral effective field theory for two degenerate quark flavours. Applying this formalism in a finite volume we derive a formula that allows us to extrapolate our data simultaneously to the infinite volume and to the chiral limit. Using the additional lattice data in finite volume we are able to determine the axial coupling of the nucleon in the chiral limit without imposing the known value at the physical point. (Orig.)

Shielding requirements for constant-potential diagnostic x-ray beams determined by a Monte Carlo calculation

International Nuclear Information System (INIS)

Simpkin, D.J.

1989-01-01

A Monte Carlo calculation has been performed to determine the transmission of broad constant-potential x-ray beams through Pb, concrete, gypsum wallboard, steel and plate glass. The EGS4 code system was used with a simple broad-beam geometric model to generate exposure transmission curves for published 70, 100, 120 and 140-kVcp x-ray spectra. These curves are compared to measured three-phase generated x-ray transmission data in the literature and found to be reasonable. For calculation ease the data are fit to an equation previously shown to describe such curves quite well. These calculated transmission data are then used to create three-phase shielding tables for Pb and concrete, as well as other materials not available in Report No. 49 of the NCRP

Shielding requirements for constant-potential diagnostic x-ray beams determined by a Monte Carlo calculation.

Science.gov (United States)

Simpkin, D J

1989-02-01

A Monte Carlo calculation has been performed to determine the transmission of broad constant-potential x-ray beams through Pb, concrete, gypsum wallboard, steel and plate glass. The EGS4 code system was used with a simple broad-beam geometric model to generate exposure transmission curves for published 70, 100, 120 and 140-kVcp x-ray spectra. These curves are compared to measured three-phase generated x-ray transmission data in the literature and found to be reasonable. For calculation ease the data are fit to an equation previously shown to describe such curves quite well. These calculated transmission data are then used to create three-phase shielding tables for Pb and concrete, as well as other materials not available in Report No. 49 of the NCRP.

Influence of the choice of parameters of the TAC in the calculation of volumes for different planners

International Nuclear Information System (INIS)

Sanchez Mazon, J.; Raba Diez, J. L.; Vazquez Rodriguez, J. A.; Pacheco Baldor, M. T.; Mendiguren Santiago, M. A.

2011-01-01

In the Protocol for the control treatment planning systems with ionizing radiation of the proposed SEFM tests to verify proper operation of the calculation in the evaluation of DVH (Dose Volume Histogram). The calculation of the volume that makes a planner may have important implications because it can trigger an overestimation of the dose or otherwise. We present a comparison of the calculation of volumes estimated with 4 different planners.

Analytical calculations of neutron slowing down and transport in the constant-cross-section problem

International Nuclear Information System (INIS)

Cacuci, D.G.

1978-01-01

Some aspects of the problem of neutron slowing down and transport in an infinite medium consisting of a single nuclide that scatters elastically and isotropically and has energy-independent cross sections were investigated. The method of singular eigenfunctions was applied to the Boltzmann equation governing the Laplace transform (with respect to the lethargy variable) of the neutron flux. A new sufficient condition for the convergence of the coefficients of the expansion of the scattering kernel in Legendre polynomials was rigorously derived for this energy-dependent problem. Formulas were obtained for the lethargy-dependent spatial moments of the scalar flux that are valid for medium to large lethargies. In deriving these formulas, use was made of the well-known connection between the spatial moments of the Laplace-transformed scalar flux and the moments of the flux in the ''eigenvalue space.'' The calculations were greatly aided by the construction of a closed general expression for these ''eigenvalue space'' moments. Extensive use was also made of the methods of combinatorial analysis and of computer evaluation, via FORMAC, of complicated sequences of manipulations. For the case of no absorption it was possible to obtain for materials of any atomic weight explicit corrections to the age-theory formulas for the spatial moments M/sub 2n/(u) of the scalar flux that are valid through terms of the order of u -5 . The evaluation of the coefficients of the powers of n, as explicit functions of the nuclear mass, is one of the end products of this investigation. In addition, an exact expression for the second spatial moment, M 2 (u), valid for arbitrary (constant) absorption, was derived. It is now possible to calculate analytically and rigorously the ''age'' for the constant-cross-section problem for arbitrary (constant) absorption and nuclear mass. 5 figures, 1 table

Analytical calculations of neutron slowing down and transport in the constant-cross-section problem

International Nuclear Information System (INIS)

Cacuci, D.G.

1978-04-01

Aspects of the problem of neutron slowing down and transport in an infinite medium consisting of a single nuclide that scatters elastically and isotropically and has energy-independent cross sections were investigated. The method of singular eigenfunctions was applied to the Boltzmann Equation governing the Laplace transform (with respect to the lethargy variable) of the neutron flux. A new sufficient condition for the convergence of the coefficients of the expansion of the scattering kernel in Legendre polynomials was rigorously derived for this energy-dependent problem. Formulas were obtained for the lethargy-dependent spatial moments of the scalar flux that are valid for medium to large lethargies. Use was made of the well-known connection between the spatial moments of the Laplace-transformed scalar flux and the moments of the flux in the ''eigenvalue space.'' The calculations were aided by the construction of a closed general expression for these ''eigenvalue space'' moments. Extensive use was also made of the methods of combinatorial analysis and of computer evaluation of complicated sequences of manipulations. For the case of no absorption it was possible to obtain for materials of any atomic weight explicit corrections to the age-theory formulas for the spatial moments M/sub 2n/(u) of the scalar flux that are valid through terms of the order of u -5 . The evaluation of the coefficients of the powers of n, as explicit functions of the nuclear mass, represent one of the end products of this investigation. In addition, an exact expression for the second spatial moment, M 2 (u), valid for arbitrary (constant) absorption, was derived. It is now possible to calculate analytically and rigorously the ''age'' for the constant-cross-section problem for arbitrary (constant) absorption and nuclear mass. 5 figures, 1 table

Analytical calculations of neutron slowing down and transport in the constant-cross-section problem

Energy Technology Data Exchange (ETDEWEB)

Cacuci, D.G.

1978-04-01

Aspects of the problem of neutron slowing down and transport in an infinite medium consisting of a single nuclide that scatters elastically and isotropically and has energy-independent cross sections were investigated. The method of singular eigenfunctions was applied to the Boltzmann Equation governing the Laplace transform (with respect to the lethargy variable) of the neutron flux. A new sufficient condition for the convergence of the coefficients of the expansion of the scattering kernel in Legendre polynomials was rigorously derived for this energy-dependent problem. Formulas were obtained for the lethargy-dependent spatial moments of the scalar flux that are valid for medium to large lethargies. Use was made of the well-known connection between the spatial moments of the Laplace-transformed scalar flux and the moments of the flux in the ''eigenvalue space.'' The calculations were aided by the construction of a closed general expression for these ''eigenvalue space'' moments. Extensive use was also made of the methods of combinatorial analysis and of computer evaluation of complicated sequences of manipulations. For the case of no absorption it was possible to obtain for materials of any atomic weight explicit corrections to the age-theory formulas for the spatial moments M/sub 2n/(u) of the scalar flux that are valid through terms of the order of u/sup -5/. The evaluation of the coefficients of the powers of n, as explicit functions of the nuclear mass, represent one of the end products of this investigation. In addition, an exact expression for the second spatial moment, M/sub 2/(u), valid for arbitrary (constant) absorption, was derived. It is now possible to calculate analytically and rigorously the ''age'' for the constant-cross-section problem for arbitrary (constant) absorption and nuclear mass. 5 figures, 1 table.

Simplified methodology for control cell constant calculations of the reactor cores for the space kinetics

International Nuclear Information System (INIS)

Santos, Rubens Souza dos; Martinez, Aquilino Senra; Alvim, Antonio Carlos Marques

2002-01-01

In this work is presented a methodology which focuses the distribution of neutron absorber rods in nuclear reactor power plants, for utilizing in space kinetic calculations, principally in the cluster ejection transients of control rods. A numerical model for macroscopic constant calculations based on the knowledge of the neutron flux without the control rods is proposed, as alternative to the analytical models, based on the hypothesis of the null current on the cell super boundaries. The proposed model in this work has itself showed adequate to deal with problems with strong space dependence, once that the model showed consistence in the global average built in the analytical model. (author)

40 CFR 80.596 - How is a refinery motor vehicle diesel fuel volume baseline calculated?

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false How is a refinery motor vehicle diesel... Requirements § 80.596 How is a refinery motor vehicle diesel fuel volume baseline calculated? (a) For purposes of this subpart, a refinery's motor vehicle diesel fuel volume baseline is calculated using the...

Calculation of the mean force constants of the rare gases and the rectilinear law of mean force

International Nuclear Information System (INIS)

Lee, M.W.; Bigeleisen, J.

1977-01-01

The mean energies, (U), and the mean force constants, (nabla 2 U), have been calculated for liquid argon and liquid krypton using the WCA perturbation theory, and for gaseous argon and krypton along the coexistence line by solution of the PY equation for the radial distribution function. Calculations have been made for the Lennard-Jones, Barker-Henderson, and Maitland-Smith potentials. There is little difference in the values of (U) and (nabla 2 U) calculated for the three potentials. The calculated values are in good agreement with experimental data. Correlation of the calculated values of (nabla 2 U) for the liquid and gas leads to an empirical relationship between (nabla 2 U) and the density of the phase along the coexistence line. When the latter is combined with the law of rectilinear diameters of the density, the rectilinear law of mean force is obtained, which is in good agreement with experimental data on argon. It is shown that the scaling exponent for the mean force constant, (nabla 2 U)/sub l/-(nabla 2 U)/sub g/, is larger than the scaling exponent of the density below the critical temperature and becomes equal to it at the critical temperature. The rationale for the rectilinear law of mean force is provided by an expansion of the radial distribution function of the liquid in powers of the density and the use of the WCA approximation to the radial distribution function

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

Statistical orientation fluctuations: constant angular momentum versus constant rotational frequency constraints

Energy Technology Data Exchange (ETDEWEB)

Goodman, A L [Tulane Univ., New Orleans, LA (United States)

1992-08-01

Statistical orientation fluctuations are calculated with two alternative assumptions: the rotational frequency remains constant as the shape orientation fluctuates; and, the average angular momentum remains constant as the shape orientation fluctuates. (author). 2 refs., 3 figs.

Investigations on the necessity of dose calculations for several planes of the target volume

International Nuclear Information System (INIS)

Richter, E.

1987-01-01

In radiotherapy planning, the shape of a target volume can at present be exactly delimited by means of computed tomography. A method often applied is to project the largest target volume scan on the plane of the central ray and to calculate the dose in this plane. This method does not allow to take into account any change of the target volume scan which will be mainly due to the body contours of the patient. The results of dose calculations made in several planes for pharyngeal and laryngeal tumors are presented. With this procedure, 33 out of 60 irradiation techniques for nine tumor sites meet the requirements with regard to the central ray plane. If several planes are regarded, this is only true for ten irradiation plans. If is therefore absolutely necessary to calculate the doses of several planes if the target volume has an irregular shape or if the body contours vary considerably. This is the only way to prevent a false treatment caused by possibly severe dose excesses or dose insufficiencies in radiotherapy. (orig.) [de

Calculation of the structural properties of a strange quark star in the presence of a strong magnetic field using a density dependent bag constant

Institute of Scientific and Technical Information of China (English)

Gholam Hossein Bordbar; Hajar Bahri; Fatemeh Kayanikhoo

2012-01-01

We have calculated the structural properties of a strange quark star with a static model in the presence of a strong magnetic field.To this end,we use the MITbag model with a density dependent bag constant.To parameterize the density dependence of the bag constant,we have used our results for the lowest order constrained variational calculation of the asymmetric nuclear matter.By calculating the equation of state of strange quark matter,we have shown that the pressure of this system increases by increasing both density and magnetic field.Finally,we have investigated the effect of density dependence of the bag constant on the structural properties of a strange quark star.

Calculating the tumor volume of acoustic neuromas: comparison of ABC/2 formula with planimetry method.

Science.gov (United States)

Yu, Yi-Lin; Lee, Meei-Shyuan; Juan, Chun-Jung; Hueng, Dueng-Yuan

2013-08-01

The ABC/2 equation is commonly applied to measure the volume of intracranial hematoma. However, the precision of ABC/2 equation in estimating the tumor volume of acoustic neuromas is less addressed. The study is to evaluate the accuracy of the ABC/2 formula by comparing with planimetry method for estimating the tumor volumes. Thirty-two patients diagnosed with acoustic neuroma received contrast-enhanced magnetic resonance imaging of brain were recruited. The volume was calculated by the ABC/2 equation and planimetry method (defined as exact volume) at the same time. The 32 patients were divided into three groups by tumor volume to avoid volume-dependent overestimation (6 ml). The tumor volume by ABC/2 method was highly correlated to that calculated by planimetry method using linear regression analysis (R2=0.985). Pearson correlation coefficient (r=0.993, pABC/2 formula is an easy method in estimating the tumor volume of acoustic neuromas that is not inferior to planimetry method. Copyright © 2013 Elsevier B.V. All rights reserved.

Factors affecting volume calculation with single photon emission tomography (SPECT) method

International Nuclear Information System (INIS)

Liu, T.H.; Lee, K.H.; Chen, D.C.P.; Ballard, S.; Siegel, M.E.

1985-01-01

Several factors may influence the calculation of absolute volumes (VL) from SPECT images. The effect of these factors must be established to optimize the technique. The authors investigated the following on the VL calculations: % of background (BG) subtraction, reconstruction filters, sample activity, angular sampling and edge detection methods. Transaxial images of a liver-trunk phantom filled with Tc-99m from 1 to 3 μCi/cc were obtained in 64x64 matrix with a Siemens Rota Camera and MDS computer. Different reconstruction filters including Hanning 20,32, 64 and Butterworth 20, 32 were used. Angular samplings were performed in 3 and 6 degree increments. ROI's were drawn manually and with an automatic edge detection program around the image after BG subtraction. VL's were calculated by multiplying the number of pixels within the ROI by the slice thickness and the x- and y- calibrations of each pixel. One or 2 pixel per slice thickness was applied in the calculation. An inverse correlation was found between the calculated VL and the % of BG subtraction (r=0.99 for 1,2,3 μCi/cc activity). Based on the authors' linear regression analysis, the correct liver VL was measured with about 53% BG subtraction. The reconstruction filters, slice thickness and angular sampling had only minor effects on the calculated phantom volumes. Detection of the ROI automatically by the computer was not as accurate as the manual method. The authors conclude that the % of BG subtraction appears to be the most important factor affecting the VL calculation. With good quality control and appropriate reconstruction factors, correct VL calculations can be achieved with SPECT

Waste retrieval sluicing system campaign number 1 solids volume transferred calculation

International Nuclear Information System (INIS)

BAILEY, J.W.

1999-01-01

This calculation has been prepared to document the volume of sludge removed from tank 241-C-106 during Waste Retrieval Sluicing System (WRSS) Sluicing Campaign No.1. This calculation will be updated, if necessary, to incorporate new data. This calculation supports the declaration of completion of WRSS Campaign No.1 and, as such, is also the documentation for completion of Performance Agreement TWR 1.2.1 , C-106 Sluicing Performance Expectations. It documents the performance of all the appropriate tank 241-C-106 mass transfer verifications, evaluations, and appropriate adjustments discussed in HNF-SD-WM-PROC-021, Chapter 23, ''Process Engineering Calculations for Tank 241-C-106 Sluicing and Retrieval''

Waste retrieval sluicing system campaign number 1 solids volume transferred calculation

International Nuclear Information System (INIS)

BAILEY, J.W.

1999-01-01

This calculation has been prepared to document the volume of sludge removed from tank 241-C-106 during Waste Retrieval Sluicing System (WRSS) Sluicing Campaign No.1. This calculation will be updated, if necessary, to incorporate new data. This calculation supports the declaration of completion of WRSS Campaign No.1 and, as such, is also the documentation for completion of Performance Agreement TWR 1.2.1 C-106 Sluicing Performance Expectations. It documents the performance of all the appropriate tank 241-C-106 mass transfer verifications, evaluations, and appropriate adjustments discussed in HNF-SD-WM-PROC-021, Chapter 23, ''Process Engineering Calculations for Tank 241-C-106 Sluicing and Retrieval''

Personalización de las constantes en las fórmulas de cálculo de la lente intraocular Personalization of constants in the intraocular lens calculation formulas

Directory of Open Access Journals (Sweden)

Anneé Miranda Carracedo

2012-12-01

Full Text Available Objetivo: personalizar las constantes A, factor cirujano y profundidad de la cámara anterior para las fórmulas de cálculo de la lente intraocular en la cirugía de catarata en el Instituto Cubano de Oftalmología "Ramón Pando Ferrer" de mayo de 2007 a enero de 2011. Métodos: se realizó un estudio descriptivo retrospectivo donde se estudiaron las constantes A, factor cirujano y profundidad de la cámara anterior. También se evaluó la longitud axial preoperatoria por IOL Master, la mejor agudeza visual sin corrección, el componente esférico esperado, el componente esférico obtenido y los resultados refractivos. Resultados: las constantes optimizadas por interferometría de coherencia parcial son diferentes a las propuestas por los fabricantes de las lentes intraoculares. Estas constantes personalizadas para cada cirujano no mostraron diferencias significativas. Las constantes optimizadas según las longitudes axiales, tienen diferencias significativas en los 3 grupos de estudio. La diferencia entre la lente intraocular implantada y la propuesta con las nuevas constantes resultó menor de 1 D de error en 83,1 % de los pacientes. El 75,4 % quedó bien corregido en relación con la diferencia entre la refracción esperada y la obtenida. Conclusiones: las constantes optimizadas por interferometría de coherencia parcial resultan más elevadas que las propuestas por el fabricante. La optimización de estas en el cálculo de la lente permite, de acuerdo a las características individuales de cada ojo (longitud axial, usar la fórmula adecuada e incrementa la predictibilidad de los resultados refractivos posoperatorios.Objective: to personalize the A, surgeon factor and anterior chamber depth constants for intraocular lens calculation formulas in the cataract surgery at the “Ramón Pando Ferrer” Cuban Ophthalmological Institute from May 2007 to January 2011. Method: a retrospective and descriptive study was made to study the A constant

New reference charts for testicular volume in Dutch children and adolescents allow the calculation of standard deviation scores

NARCIS (Netherlands)

Joustra, S.D.; Plas, E.M. van der; Goede, J.; Oostdijk, W.; Delemarre-van de Waal, H.A.; Hack, W.W.M.; Buuren, S. van; Wit, J.M.

2015-01-01

Aim Accurate calculations of testicular volume standard deviation (SD) scores are not currently available. We constructed LMS-smoothed age-reference charts for testicular volume in healthy boys. Methods The LMS method was used to calculate reference data, based on testicular volumes from

Tautomers and Acid Dissociation Constants of 6-Selenoguanine from Density Functional Theoretical Calculations

International Nuclear Information System (INIS)

Kim, Yong Seong; Jang, Yun Hee; Cho, Hyun; Hwang, Sun Gu

2010-01-01

The relative stabilities of the tautomers of SeG were calculated. In the aqueous phase, amino-seleno form was the major tautomer of neutral SeG with a minor contribution from the other amino-seleno form. The presence of the selenolic form was negligible from the calculations. The microscopic and macroscopic pKa values in the aqueous phase were calculated from this scheme. The calculated pKa value was in good agreement with the experimental data. These results demonstrated that this method could predict and explain the acid-base properties of SeG and could be used to understand the behavior of the species. A number of analogues of nucleic acid bases have been the target of extensive studies because of their importance in many biological studies. The oxygen of both purine and pyrimidine bases is substituted with sulfur or selenium to produce an important class of analogues. 6-Selenoguanine (SeG) has a significant activity against L5178Y lymphoma cells. However, the detailed mechanism of the antiplastic action is not known yet. Information on the acid dissociation constants and the tautomerism of the molecules is required to provide a molecular level understanding of biological processes. Proton-transfer in the nucleic acid pairs and the presence of the tautomeric equilibrium play an important role in the mispair formation during the DNA replication

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

Science.gov (United States)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2017-04-01

A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σi s o is expressed in terms of analytical energy derivatives with regard to the magnetic field B and the nuclear magnetic moment 𝝁 . The picture change caused by renormalization of the wave function is correctly described. 2c-NESC/HF (Hartree-Fock) results for the σiso values of 13 atoms with a closed shell ground state reveal a deviation from 4c-DHF (Dirac-HF) values by 0.01%-0.76%. Since the 2-electron part is effectively calculated using a modified screened nuclear shielding approach, the calculation is efficient and based on a series of matrix manipulations scaling with (2M)3 (M: number of basis functions).

40 CFR 80.599 - How do I calculate volume balances for designation purposes?

Science.gov (United States)

2010-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Motor Vehicle Diesel Fuel... June 30, 2013. July 1, 2013 May 31, 2014. (2) [Reserved] (b) Volume balance for motor vehicle diesel fuel. (1) A facility's motor vehicle diesel fuel volume balance is calculated as follows: MVB = MVI−MVO...

PREMIXED FLAME PROPAGATION AND MORPHOLOGY IN A CONSTANT VOLUME COMBUSTION CHAMBER

Energy Technology Data Exchange (ETDEWEB)

Hariharan, A; Wichman, IS

2014-06-04

This work presents an experimental and numerical investigation of premixed flame propagation in a constant volume rectangular channel with an aspect ratio of six (6) that serves as a combustion chamber. Ignition is followed by an accelerating cusped finger-shaped flame-front. A deceleration of the flame is followed by the formation of a "tulip"-shaped flame-front. Eventually, the flame is extinguished when it collides with the cold wall on the opposite channel end. Numerical computations are performed to understand the influence of pressure waves, instabilities, and flow field effects causing changes to the flame structure and morphology. The transient 2D numerical simulation results are compared with transient 3D experimental results. Issues discussed are the appearance of oscillatory motions along the flame front and the influences of gravity on flame structure. An explanation is provided for the formation of the "tulip" shape of the premixed flame front.

Comparison of Several Thermal Conductivity Constants for Thermal Hydraulic Calculation of Pebble Bed Reactor

Science.gov (United States)

Irwanto, Dwi; Setiadipura, Topan; Pramutadi, Asril

2017-07-01

There are two type of High Temperature Gas Reactor (HTGR), prismatic and pebble bed. Pebble Bed type has unique configuration because the fuels are randomly distributed inside the reactor core. In term of safety features, Pebble Bed Reactor (PBR) is one of the most promising reactor type in avoiding severe nuclear accidents. In order to analyze heat transfer and safety of this reactor type, a computer code is now under development. As a first step, calculation method proposed by Stroh [1] is adopted. An approach has been made to treat randomly distributed pebble balls contains fissile material inside the reactor core as a porous medium. Helium gas act as coolant on the reactor system are carrying heat flowing in the area between the pebble balls. Several parameters and constants are taken into account in the new developed code. Progress of the development of the code especially comparison of several thermal conductivity constants for a certain PBR-case are reported in the present study.

Construction and Start-up of a Large-Volume Thermostat for Dielectric-Constant Gas Thermometry

Science.gov (United States)

Merlone, A.; Moro, F.; Zandt, T.; Gaiser, C.; Fellmuth, B.

2010-07-01

A liquid-bath thermostat with a volume of about 800 L was designed to provide a suitable thermal environment for a dielectric-constant gas thermometer (DCGT) in the range from the triple point of mercury to the melting point of gallium. In the article, results obtained with the unique, huge thermostat without the DCGT measuring chamber are reported to demonstrate the capability of controlling the temperature of very large systems at a metrological level. First tests showed that the bath together with its temperature controller provide a temperature variation of less than ±0.5mK peak-to-peak. This temperature instability could be maintained over a period of several days. In the central working volume (diameter—500mm, height—650mm), in which the vacuum chamber containing the measuring system of the DCGT will be placed later, the temperature inhomogeneity has been demonstrated to be also well below 1mK.

N-decane-air end-gas auto-ignition induced by flame propagation in a constant volume chamber: Influence of compression history

OpenAIRE

Quintens , Hugo; Strozzi , Camille; Zitoun , Ratiba; Bellenoue , Marc

2017-01-01

International audience; The present study aims at characterizing the end-gas auto-ignition of n-decane – air mixtures induced by a flame propagation in a constant volume chamber. A numerical tool is developed, and the study is first focused on academic compressions, e.g. at constant rate of pressure rise. Thermodynamic conditions of transition from deflagration to auto-ignition are first determined, and the involved physical processes are highlighted. A square section combustion chamber is th...

Prediction of clearance, volume of distribution and half-life by allometric scaling and by use of plasma concentrations predicted from pharmacokinetic constants: a comparative study.

Science.gov (United States)

Mahmood, I

1999-08-01

Pharmacokinetic parameters (clearance, CL, volume of distribution in the central compartment, VdC, and elimination half-life, t1/2beta) predicted by an empirical allometric approach have been compared with parameters predicted from plasma concentrations calculated by use of the pharmacokinetic constants A, B, alpha and beta, where A and B are the intercepts on the Y axis of the plot of plasma concentration against time and alpha and beta are the rate constants, both pairs of constants being for the distribution and elimination phases, respectively. The pharmacokinetic parameters of cefpiramide, actisomide, troglitazone, procaterol, moxalactam and ciprofloxacin were scaled from animal data obtained from the literature. Three methods were used to generate plots for the prediction of clearance in man: dependence of clearance on body weight (simple allometric equation); dependence of the product of clearance and maximum life-span potential (MLP) on body weight; and dependence of the product of clearance and brain weight on body weight. Plasma concentrations of the drugs were predicted in man by use of A, B, alpha and beta obtained from animal data. The predicted plasma concentrations were then used to calculate CL, VdC and t1/2beta. The pharmacokinetic parameters predicted by use of both approaches were compared with measured values. The results indicate that simple allometry did not predict clearance satisfactorily for actisomide, troglitazone, procaterol and ciprofloxacin. Use of MLP or the product of clearance and brain weight improved the prediction of clearance for these four drugs. Except for troglitazone, VdC and t1/2beta predicted for man by use of the allometric approach were comparable with measured values for the drugs studied. CL, VdC and t1/2beta predicted by use of pharmacokinetic constants were comparable with values predicted by simple allometry. Thus, if simple allometry failed to predict clearance of a drug, so did the pharmacokinetic constant

Comparison of soot formation for diesel and jet-a in a constant volume combustion chamber using two-color pyrometry

KAUST Repository

Jing, Wei; Roberts, William L.; Fang, Tiegang

2014-01-01

The measurement of the two-color line of sight soot and KL factor for NO.2 diesel and jet-A fuels was conducted in an optical constant volume combustion chamber by using a high speed camera under 1000 K ambient temperature and varied oxygen

EOS simulation and GRNN modeling of the constant volume depletion behavior of gas condensate reservoirs

Energy Technology Data Exchange (ETDEWEB)

Elsharkawy, A.M.; Foda, S.G. [Kuwait University, Safat (Kuwait). Petroleum Engineering Dept.

1998-03-01

Currently, two approaches are being used to predict the changes in retrograde gas condensate composition and estimate the pressure depletion behavior of gas condensate reservoirs. The first approach uses the equation of states whereas the second uses empirical correlations. Equations of states (EOS) are poor predictive tools for complex hydrocarbon systems. The EOS needs adjustment against phase behavior data of reservoir fluid of known composition. The empirical correlation does not involve numerous numerical computations but their accuracy is limited. This study presents two general regression neural network (GRNN) models. The first model, GRNNM1, is developed to predict dew point pressure and gas compressibility at dew point using initial composition of numerous samples while the second model, GRNNM2, is developed to predict the changes in well stream effluent composition at any stages of pressure depletion. GRNNM2 can also be used to determine the initial reservoir fluid composition using dew point pressure, gas compressibility at dew point, and reservoir temperature. These models are based on analysis of 142 sample of laboratory studies of constant volume depletion (CVD) for gas condensate systems forming a total of 1082 depletion stages. The database represents a wide range of gas condensate systems obtained worldwide. The performance of the GRNN models has been compared to simulation results of the equation of state. The study shows that the proposed general regression neural network models are accurate, valid, and reliable. These models can be used to forecast CVD data needed for many reservoir engineering calculations in case laboratory data is unavailable. The GRNN models save computer time involved in EOS calculations. The study also show that once these models are properly trained they can be used to cut expenses of frequent sampling and laborious experimental CVD tests required for gas condensate reservoirs. 55 refs., 13 figs., 6 tabs.

A lattice calculation of the decay constants of heavy-light pseudoscalars

International Nuclear Information System (INIS)

Labrenz, J.N.

1992-08-01

A lattice calculation of the decay constants for D and B mesons is described. Results are obtained (in the quenched approximation) from wall-source lattices in Coulomb gauge at β = 6.3, through a procedure that interpolates smoothly between the static approximation of Eichten and the conventional (''heavy'' Wilson fermion) method. The previously observed discrepancy between these two approaches has been understood, and we discuss the resolution and its limitations. We find f D = 206(9) ± 37 MeV, f D s = 231(7) ± 39 MeV, f B = 179(10) ± 39 MeV, and f B s = 203(8) ± 42 MeV. The first error in each result is statistical, resulting from the jackknife procedure applied to the full analysis. The second is our estimate of systematic errors due to scale-breaking, axial current renormalization, and fitting or extrapolation uncertainties

Determination of mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal.

Science.gov (United States)

Soluch, Waldemar; Brzozowski, Ernest; Lysakowska, Magdalena; Sadura, Jolanta

2011-11-01

Mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal were determined. Mass density was obtained from the measured ratio of mass to volume of a cuboid. The dielectric constants were determined from the measured capacitances of an interdigital transducer (IDT) deposited on a Z-cut plate and from a parallel plate capacitor fabricated from this plate. The elastic and piezoelectric constants were determined by comparing the measured and calculated SAW velocities and electromechanical coupling coefficients on the Z- and X-cut plates. The following new constants were obtained: mass density p = 5986 kg/m(3); relative dielectric constants (at constant strain S) ε(S)(11)/ε(0) = 8.6 and ε(S)(11)/ε(0) = 10.5, where ε(0) is a dielectric constant of free space; elastic constants (at constant electric field E) C(E)(11) = 349.7, C(E)(12) = 128.1, C(E)(13) = 129.4, C(E)(33) = 430.3, and C(E)(44) = 96.5 GPa; and piezoelectric constants e(33) = 0.84, e(31) = -0.47, and e(15) = -0.41 C/m(2).

Calculation of the hyperfine constants of Vk center in CaF2, SrF2 and BaF2

International Nuclear Information System (INIS)

Bufaical, R.F.

1975-03-01

The magnetic hyperfine constants of the V sub(K) center in CaF 2 , SrF 2 and BaF 2 have been calculated, assuming a phenomenological model, based on the F 2 central molecule, to describe the wave function of the defect. The introduction of covalence, with the ions neighboring the central molecule, have shown that this is a better description for the defect than a simple central molecule model. It was also shown that the results for the hyperfine constants are strongly dependent on the relaxations of these neighboring ions, which have been determined by fitting the experimental data. The present results are compared with other previous calculations where similar and different methods have been used. A better description for the wave function of the defect is suggested

Slope excavation quality assessment and excavated volume calculation in hydraulic projects based on laser scanning technology

Directory of Open Access Journals (Sweden)

Chao Hu

2015-04-01

Full Text Available Slope excavation is one of the most crucial steps in the construction of a hydraulic project. Excavation project quality assessment and excavated volume calculation are critical in construction management. The positioning of excavation projects using traditional instruments is inefficient and may cause error. To improve the efficiency and precision of calculation and assessment, three-dimensional laser scanning technology was used for slope excavation quality assessment. An efficient data acquisition, processing, and management workflow was presented in this study. Based on the quality control indices, including the average gradient, slope toe elevation, and overbreak and underbreak, cross-sectional quality assessment and holistic quality assessment methods were proposed to assess the slope excavation quality with laser-scanned data. An algorithm was also presented to calculate the excavated volume with laser-scanned data. A field application and a laboratory experiment were carried out to verify the feasibility of these methods for excavation quality assessment and excavated volume calculation. The results show that the quality assessment indices can be obtained rapidly and accurately with design parameters and scanned data, and the results of holistic quality assessment are consistent with those of cross-sectional quality assessment. In addition, the time consumption in excavation quality assessment with the laser scanning technology can be reduced by 70%–90%, as compared with the traditional method. The excavated volume calculated with the scanned data only slightly differs from measured data, demonstrating the applicability of the excavated volume calculation method presented in this study.

Soil map, area and volume calculations in Orrmyrberget catchment basin at Gideaa, Northern Sweden

International Nuclear Information System (INIS)

Ittner, T.; Tammela, P.T.; Gustafsson, E.

1991-06-01

Fallout studies in the Gideaa study site after the Chernobyl fallout in 1986, has come to the point that a more exact surface mapping of the studied catchment basin is needed. This surface mapping is mainly made for area calculations of different soil types within the study site. The mapping focus on the surface, as the study concerns fallout redistribution and it is extended to also include materials down to a depth of 0.5 meter. Volume calculations are made for the various soil materials within the top 0.5 m. These volume and area calculations will then be used in the modelling of the migration and redistribution of the fallout radionuclides within the studied catchment basin. (au)

FORMATION CONSTANTS AND THERMODYNAMIC ...

African Journals Online (AJOL)

KEY WORDS: Metal complexes, Schiff base ligand, Formation constant, DFT calculation ... best values for the formation constants of the proposed equilibrium model by .... to its positive charge distribution and the ligand deformation geometry.

Calculation of multigroup constants in WIMS format with programs fedgroup and flange and comparison of the results obtained using different evaluated libraries

International Nuclear Information System (INIS)

Trkov, A.; Budnar, M.; Copic, M.; Perdan, A.; Ravnik, M.

1982-01-01

Multigroup constants for 1-H-1, 92-U-235, and 92-U-238 have been calculated. Averaged cross-sections and other constants have been prepared in the WIMS 69-group format. Comparison has been made between group constants obtained with several evaluated libraries (KEDAK-3 1975, 1979, ENDF/B-4, ENDF/B-5) and the WIMS-D library. Observed differences are most pronounced in the resonance and fast region. From test runs on fuel cell with the WIMS program it can be deduced that these differences affect the fewgroup constants significantly. (author)

Role of various Dirac covariants in the BS wave functions in decay constant calculations of pseudoscalar mesons using a power counting scheme

International Nuclear Information System (INIS)

Bhatnagar, S.; Mahecha, J.

2008-09-01

We have employed the framework of Bethe-Salpeter equation under Covariant Instantaneous Ansatz to calculate the leptonic decay constants of unequal mass pseudoscalar mesons. In the Dirac structure of BS wave function, the covariants are incorporated from their complete set in accordance with a recently proposed power counting rule, order-by-order in powers of inverse of meson mass. The decay constants are calculated incorporating both Leading Order (LO) as well as Next-to-leading Order (NLO) Dirac covariants. The contribution of both LO as well as NLO covariants to decay constants are studied in detail in this paper. The results are found to improve dramatically, and hence validating the power counting rule which also provides a practical means of incorporating Dirac covariants in the BS wave function of a hadron. (author)

Strong enhancement of piezoelectric constants in ScxAl1−xN: First-principles calculations

Directory of Open Access Journals (Sweden)

Hiroyoshi Momida

2016-06-01

Full Text Available We theoretically investigate the piezoelectricity of ScxAl1−xN in the entire range of x by first-principles calculations. We find that the piezoelectric constants of wurtzite-type ScxAl1−xN significantly enhance as x increases from 0 to 0.75. However, the energy stability analyses between structure phases show that the cubic-type phases become more stable than the wurtzite-type phases at x of approximately 0.5 and higher, interfering with the ability of wurtzite-type ScxAl1−xN to realize the maximum piezoelectricity. Moreover, our study on element combination dependences on piezoelectricity in A0.5B0.5N (A = Sc, Y, La and B = Al, Ga, In indicates that Sc, Y, and La have the strongest effect on the enhancement of piezoelectric constants in AlN, GaN, and InN, respectively.

A program for calculating group constants on the basis of libraries of evaluated neutron data

International Nuclear Information System (INIS)

Sinitsa, V.V.

1987-01-01

The GRUKON program is designed for processing libraries of evaluated neutron data into group and fine-group (having some 300 groups) microscopic constants. In structure it is a package of applications programs with three basic components: a monitor, a command language and a library of functional modules. The first operative version of the package was restricted to obtaining mid-group non-block cross-sections from evaluated neutron data libraries in the ENDF/B format. This was then used to process other libraries. In the next two versions, cross-section table conversion modules and self-shielding factor calculation modules, respectively, were added to the functions already in the package. Currently, a fourth version of the GRUKON applications program package, for calculation of sub-group parameters, is under preparation. (author)

Transport equivalent diffusion constants for reflector region in PWRs

International Nuclear Information System (INIS)

Tahara, Yoshihisa; Sekimoto, Hiroshi

2002-01-01

The diffusion-theory-based nodal method is widely used in PWR core designs for reason of its high computing speed in three-dimensional calculations. The baffle/reflector (B/R) constants used in nodal calculations are usually calculated based on a one-dimensional transport calculation. However, to achieve high accuracy of assembly power prediction, two-dimensional model is needed. For this reason, the method for calculating transport equivalent diffusion constants of reflector material was developed so that the neutron currents on the material boundaries could be calculated exactly in diffusion calculations. Two-dimensional B/R constants were calculated using the transport equivalent diffusion constants in the two-dimensional diffusion calculation whose geometry reflected the actual material configuration in the reflector region. The two-dimensional B/R constants enabled us to predict assembly power within an error of 1.5% at hot full power conditions. (author)

Evaluation of a new software tool for the automatic volume calculation of hepatic tumors. First results

International Nuclear Information System (INIS)

Meier, S.; Mildenberger, P.; Pitton, M.; Thelen, M.; Schenk, A.; Bourquain, H.

2004-01-01

Purpose: computed tomography has become the preferred method in detecting liver carcinomas. The introduction of spiral CT added volumetric assessment of intrahepatic tumors, which was unattainable in the clinical routine with incremental CT due to complex planimetric revisions and excessive computing time. In an ongoing clinical study, a new software tool was tested for the automatic detection of tumor volume and the time needed for this procedure. Materials and methods: we analyzed patients suffering from hepatocellular carcinoma (HCC). All patients underwent treatment with repeated transcatheter chemoembolization of the hepatic arteria. The volumes of the HCC lesions detected in CT were measured with the new software tool in HepaVison (MeVis, Germany). The results were compared with manual planimetric calculation of the volume performed by three independent radiologists. Results: our first results in 16 patients show a correlation between the automatically and the manually calculated volumes (up to a difference of 2 ml) of 96.8%. While the manual method of analyzing the volume of a lesion requires 2.5 minutes on average, the automatic method merely requires about 30 seconds of user interaction time. Conclusion: These preliminary results show a good correlation between automatic and manual calculations of the tumor volume. The new software tool requires less time for accurate determination of the tumor volume and can be applied in the daily clinical routine. (orig.) [de

Experimental Determination of the Avogadro Constant

Indian Academy of Sciences (India)

mental physical constant such as charge of an electron or the. Boltzmann constant ... ideas was that the number of particles or molecules in a gas of given volume could not ... knowledge of at least one property of a single molecule. Loschmidt ...

Calculation of Steam Volume Fraction in Subcooled Boiling

Energy Technology Data Exchange (ETDEWEB)

Rouhani, S Z

1967-06-15

An analysis of subcooled boiling is presented. It is assumed that heat is removed by vapor generation, heating of the liquid that replaces the detached bubbles, and to some extent by single phase heat transfer. Two regions of subcooled boiling are considered and a criterion is provided for obtaining the limiting value of subcooling between the two regions. Condensation of vapor in the subcooled liquid is analysed and the relative velocity of vapor with respect to the liquid is neglected in these regions. The theoretical arguments result in some equations for the calculation of steam volume fraction and true liquid subcooling.

Cooling tower calculations

International Nuclear Information System (INIS)

Simonkova, J.

1988-01-01

The problems are summed up of the dynamic calculation of cooling towers with forced and natural air draft. The quantities and relations are given characterizing the simultaneous exchange of momentum, heat and mass in evaporative water cooling by atmospheric air in the packings of cooling towers. The method of solution is clarified in the calculation of evaporation criteria and thermal characteristics of countercurrent and cross current cooling systems. The procedure is demonstrated of the calculation of cooling towers, and correction curves and the effect assessed of the operating mode at constant air number or constant outlet air volume flow on their course in ventilator cooling towers. In cooling towers with the natural air draft the flow unevenness is assessed of water and air relative to its effect on the resulting cooling efficiency of the towers. The calculation is demonstrated of thermal and resistance response curves and cooling curves of hydraulically unevenly loaded towers owing to the water flow rate parameter graded radially by 20% along the cross-section of the packing. Flow rate unevenness of air due to wind impact on the outlet air flow from the tower significantly affects the temperatures of cooled water in natural air draft cooling towers of a design with lower demands on aerodynamics, as early as at wind velocity of 2 m.s -1 as was demonstrated on a concrete example. (author). 11 figs., 10 refs

On the constant-roll inflation

Science.gov (United States)

Yi, Zhu; Gong, Yungui

2018-03-01

The primordial power spectra of scalar and tensor perturbations during slow-roll inflation are usually calculated with the method of Bessel function approximation. For constant-roll or ultra slow-roll inflation, the method of Bessel function approximation may be invalid. We compare the numerical results with the analytical results derived from the Bessel function approximation, and we find that they differ significantly on super-horizon scales if the constant slow-roll parameter ηH is not small. More accurate method is needed for calculating the primordial power spectrum for constant-roll inflation.

Polarization and molar volumes of ortho- and para-deuterium solutions

International Nuclear Information System (INIS)

Milenko, Yu.Ya.; Sibileva, R.M.

1976-01-01

The dielectric constant of liquid solutions of ortho-and para-deuterium is measured over the range of 2.2-91% p-D 2 from 18.7 to 20.4deg K. Data on polarization and molar volumes are obtained for the whole (0-100%) concentration range. Corrected summary to paper [2] is also listed: dielectric constant of ortho- and para-hydrogen liquid solution is measured within a concentration range of 0-97% of o-molecules at 14-20.4deg K. It is established that dependence of the Clausius-Mossotti function for o-p-hydrogen solutions of o-p-composition is linear. Molar volumes of the o-p-mixtures are calculated. The excessive molar volumes are found, positive deviation from additivity, 0.15% is established

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.

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

Science.gov (United States)

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

2012-03-08

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

Calculating Equilibrium Constants in the SnCl2-H2O-NaOH System According to Potentiometric Titration Data

Science.gov (United States)

Maskaeva, L. N.; Fedorova, E. A.; Yusupov, R. A.; Markov, V. F.

2018-05-01

The potentiometric titration of tin chloride SnCl2 is performed in the concentration range of 0.00009-1.1 mol/L with a solution of sodium hydroxide NaOH. According to potentiometric titration data based on modeling equilibria in the SnCl2-H2O-NaOH system, basic equations are generated for the main processes, and instability constants are calculated for the resulting hydroxo complexes and equilibrium constants of low-soluble tin(II) compounds. The data will be of interest for specialists in the field of theory of solutions.

Elastic constants of stressed and unstressed materials in the phase-field crystal model

Science.gov (United States)

Wang, Zi-Le; Huang, Zhi-Feng; Liu, Zhirong

2018-04-01

A general procedure is developed to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase-field crystal (PFC) models. It is found that for a complete description of system response to elastic deformation, the variations of all the quantities of lattice wave vectors, their density amplitudes (including the corresponding anisotropic variation and degeneracy breaking), the average atomic density, and system volume should be incorporated. The quantitative and qualitative results of elastic constant calculations highly depend on the physical interpretation of the density field used in the model, and also importantly, on the intrinsic pressure that usually pre-exists in the model system. A formulation based on thermodynamics is constructed to account for the effects caused by constant pre-existing stress during the homogeneous elastic deformation, through the introducing of a generalized Gibbs free energy and an effective finite strain tensor used for determining the elastic constants. The elastic properties of both solid and liquid states can be well produced by this unified approach, as demonstrated by an analysis for the liquid state and numerical evaluations for the bcc solid phase. The numerical calculations of bcc elastic constants and Poisson's ratio through this method generate results that are consistent with experimental conditions, and better match the data of bcc Fe given by molecular dynamics simulations as compared to previous work. The general theory developed here is applicable to the study of different types of stressed or unstressed material systems under elastic deformation.

Standard Gibbs energies of formation and equilibrium constants from ab-initio calculations: Covalent dimerization of NO2 and synthesis of NH3

International Nuclear Information System (INIS)

Awasthi, Neha; Ritschel, Thomas; Lipowsky, Reinhard; Knecht, Volker

2013-01-01

Highlights: • ΔG and K eq for NO 2 dimerization and NH 3 synthesis calculated via ab-initio methods. • Vis-á-vis experiments, W1 and CCSD(T) are accurate and G3B3 also does quite well. • CBS-APNO most accurate for NH 3 reaction but shows limitations in modeling NO 2 . • Temperature dependence of ΔG and K eq is calculated for the NH 3 reaction. • Good agreement of calculated K eq with experiments and the van’t Hoff approximation. -- Abstract: Standard quantum chemical methods are used for accurate calculation of thermochemical properties such as enthalpies of formation, entropies and Gibbs energies of formation. Equilibrium reactions are widely investigated and experimental measurements often lead to a range of reaction Gibbs energies and equilibrium constants. It is useful to calculate these equilibrium properties from quantum chemical methods in order to address the experimental differences. Furthermore, most standard calculation methods differ in accuracy and feasibility of the system size. Hence, a systematic comparison of equilibrium properties calculated with different numerical algorithms would provide a useful reference. We select two well-known gas phase equilibrium reactions with small molecules: covalent dimer formation of NO 2 (2NO 2 ⇌ N 2 O 4 ) and the synthesis of NH 3 (N 2 + 3 H 2 ⇌ 2NH 3 ). We test four quantum chemical methods denoted by G3B3, CBS-APNO, W1 and CCSD(T) with aug-cc-pVXZ basis sets (X = 2, 3, and 4), to obtain thermochemical data for NO 2 , N 2 O 4 , and NH 3 . The calculated standard formation Gibbs energies Δ f G° are used to calculate standard reaction Gibbs energies Δ r G° and standard equilibrium constants K eq for the two reactions. Standard formation enthalpies Δ f H° are calculated in a more reliable way using high-level methods such as W1 and CCSD(T). Standard entropies S° for the molecules are calculated well within the range of experiments for all methods, however, the values of standard formation

Gas permeation measurement under defined humidity via constant volume/variable pressure method

KAUST Repository

Jan Roman, Pauls

2012-02-01

Many industrial gas separations in which membrane processes are feasible entail high water vapour contents, as in CO 2-separation from flue gas in carbon capture and storage (CCS), or in biogas/natural gas processing. Studying the effect of water vapour on gas permeability through polymeric membranes is essential for materials design and optimization of these membrane applications. In particular, for amine-based CO 2 selective facilitated transport membranes, water vapour is necessary for carrier-complex formation (Matsuyama et al., 1996; Deng and Hägg, 2010; Liu et al., 2008; Shishatskiy et al., 2010) [1-4]. But also conventional polymeric membrane materials can vary their permeation behaviour due to water-induced swelling (Potreck, 2009) [5]. Here we describe a simple approach to gas permeability measurement in the presence of water vapour, in the form of a modified constant volume/variable pressure method (pressure increase method). © 2011 Elsevier B.V.

Effective constants for wave propagation through partially saturated porous media

International Nuclear Information System (INIS)

Berryman, J.G.; Thigpen, L.

1985-01-01

The multipole scattering coefficients for elastic wave scattering from a spherical inhomogeneity in a fluid-saturated porous medium have been calculated. These coefficients may be used to obtain estimates of the effective macroscopic constants for long-wavelength propagation of elastic waves through partially saturated media. If the volume average of the single scattering from spherical bubbles of gas and liquid is required to vanish, the resulting equations determine the effective bulk modulus, density, and viscosity of the multiphase fluid filling the pores. The formula for the effective viscosity during compressional wave excitation is apparently new

Finite volume thermal-hydraulics and neutronics coupled calculations - 15300

International Nuclear Information System (INIS)

Araujo Silva, V.; Campagnole dos Santos, A.A.; Mesquit, A.Z.; Bernal, A.; Miro, R.; Verdu, G.; Pereira, C.

2015-01-01

The computational power available nowadays allows the coupling of neutronics and thermal-hydraulics codes for reactor studies. The present methodology foresees at least one constraint to the separated codes in order to perform coupled calculations: both codes must use the same geometry, however, meshes can be different for each code as long as the internal surfaces stays the same. Using the finite volume technique, a 3D diffusion nodal code was implemented to deal with neutron transport. This code can handle non-structured meshes which allows for complicated geometries calculations and therefore more flexibility. A computational fluid dynamics (CFD) code was used in order to obtain the same level of details for the thermal hydraulics calculations. The chosen code is OpenFOAM, an open-source CFD tool. Changes in OpenFOAM allow simple coupled calculations of a PWR fuel rod with neutron transport code. OpenFOAM sends coolant density information and fuel temperature to the neutron transport code that sends back power information. A mapping function is used to average values when one node in one side corresponds to many nodes in the other side. Data is exchanged between codes by library calls. As the results of a fuel rod calculations progress, more complicated and processing demanding geometries will be simulated, aiming to the simulation of a real scale PWR fuel assembly

3D CT modeling of hepatic vessel architecture and volume calculation in living donated liver transplantation

International Nuclear Information System (INIS)

Frericks, Bernd B.; Caldarone, Franco C.; Savellano, Dagmar Hoegemann; Stamm, Georg; Kirchhoff, Timm D.; Shin, Hoen-Oh; Galanski, Michael; Nashan, Bjoern; Klempnauer, Juergen; Schenk, Andrea; Selle, Dirk; Spindler, Wolf; Peitgen, Heinz-Otto

2004-01-01

The aim of this study was to evaluate a software tool for non-invasive preoperative volumetric assessment of potential donors in living donated liver transplantation (LDLT). Biphasic helical CT was performed in 56 potential donors. Data sets were post-processed using a non-commercial software tool for segmentation, volumetric analysis and visualisation of liver segments. Semi-automatic definition of liver margins allowed the segmentation of parenchyma. Hepatic vessels were delineated using a region-growing algorithm with automatically determined thresholds. Volumes and shapes of liver segments were calculated automatically based on individual portal-venous branches. Results were visualised three-dimensionally and statistically compared with conventional volumetry and the intraoperative findings in 27 transplanted cases. Image processing was easy to perform within 23 min. Of the 56 potential donors, 27 were excluded from LDLT because of inappropriate liver parenchyma or vascular architecture. Two recipients were not transplanted due to poor clinical conditions. In the 27 transplanted cases, preoperatively visualised vessels were confirmed, and only one undetected accessory hepatic vein was revealed. Calculated graft volumes were 1110±180 ml for right lobes, 820 ml for the left lobe and 270±30 ml for segments II+III. The calculated volumes and intraoperatively measured graft volumes correlated significantly. No significant differences between the presented automatic volumetry and the conventional volumetry were observed. A novel image processing technique was evaluated which allows a semi-automatic volume calculation and 3D visualisation of the different liver segments. (orig.)

40 CFR 80.1407 - How are the Renewable Volume Obligations calculated?

Science.gov (United States)

2010-07-01

... is calculated as follows: ER26MR10.430 Where: x = Individual batch of gasoline produced or imported in calendar year i. n = Total number of batches of gasoline produced or imported in calendar year i. GX = Volume of batch x of gasoline produced or imported, as defined in paragraph (c) of this section...

40 CFR 80.1107 - How is the Renewable Volume Obligation calculated?

Science.gov (United States)

2010-07-01

... this section is calculated as follows: ER01MY07.061 Where: x = Individual batch of gasoline produced or imported in calendar year i. n = Total number of batches of gasoline produced or imported in calendar year i. GX = Volume of batch x of gasoline produced or imported, in gallons. y = Individual batch of...

Quantum chemical and conventional TST calculations of rate constants for the OH + alkane reaction

International Nuclear Information System (INIS)

Bravo-Perez, Graciela; Alvarez-Idaboy, J. Raul; Jimenez, Annia Galano; Cruz-Torres, Armando

2005-01-01

Reactions of OH with methane, ethane, propane, i-butane, and n-butane have been modeled using ab initio (MP2) and hybrid DFT (BHandHLYP) methods, and the 6-311G(d,p) basis set. Furthermore, single-point calculations at the CCSD(T) level were carried out at the optimized geometries. The rate constants have been calculated using the conventional transition-state theory (CTST). Arrhenius equations are proposed in the temperature range of 250-650 K. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. These corrections showed to be relevant in the determination of the pre-exponential parameters, although not so important as in the NO 3 + alkane reactions [G. Bravo-Perez, J.R. Alvarez-Idaboy, A. Cruz-Torres, M.E. Ruiz, J. Phys. Chem. A 106 (2002) 4645]. The explicit participation of the tunnel effect has been taken into account. The calculated rate coefficients provide a very good agreement with the experimental data. The best agreement for the overall alkane + OH reactions seemed to occur when the BHandHLYP geometries and partition functions are used. For propane and i-butane, in addition to the respective secondary and tertiary H-abstraction channels, the primary one has been considered. These pathways are confirmed to be significant in spite of the large differences in activation energies between primary and secondary or primary and tertiary channels, respectively of propane and i-butane reactions and should not be disregarded

Calculation of partial molar volume of components in supercritical ammonia synthesis system

Institute of Scientific and Technical Information of China (English)

Cunwen WANG; Chuanbo YU; Wen CHEN; Weiguo WANG; Yuanxin WU; Junfeng ZHANG

2008-01-01

The partial molar volumes of components in supercritical ammonia synthesis system are calculated in detail by the calculation formula of partial molar volume derived from the R-K equation of state under different conditions. The objectives are to comprehend phase beha-vior of components and to provide the theoretic explana-tion and guidance for probing novel processes of ammonia synthesis under supercritical conditions. The conditions of calculation are H2/N2= 3, at a concentra-tion of NH3 in synthesis gas ranging from 2% to 15%, Concentration of medium in supercritical ammonia syn-thesis system ranging from 20% to 50%, temperature ran-ging from 243 K to 699 K and pressure ranging from 0.1 MPa to 187 MPa. The results show that the ammonia synthesis system can reach supercritical state by adding a suitable supercritical medium and then controlling the reaction conditions. It is helpful for the supercritical ammonia synthesis that medium reaches supercritical state under the conditions of the corresponding total pres-sure and components near the normal temperature or near the critical temperature of medium or in the range of tem-perature of industrialized ammonia synthesis.

Introduction of corrections taking into account interdependence of multigroup constants to the results of multigroup perturbation theory calculations

International Nuclear Information System (INIS)

Raskach, K. F.

2012-01-01

In multigroup calculations of reactivity and sensitivity coefficients, methodical errors can appear if the interdependence of multigroup constants is not taken into account. For this effect to be taken into account, so-called implicit components of the aforementioned values are introduced. A simple technique for computing these values is proposed. It is based on the use of subgroup parameters.

Squeeze behavior of magnetorheological fluids under constant volume and uniform magnetic field

International Nuclear Information System (INIS)

Guo, Chaoyang; Gong, Xinglong; Xuan, Shouhu; Yan, Qifan; Ruan, Xiaohui

2013-01-01

In this work the experimental investigation of magnetorheological fluids in squeeze mode has been carried out under constant volume with a self-developed device. The magnetorheological fluids were forced to move in all directions in a horizontal plane as the two flat surfaces came together. A pair of Helmholtz coils was used to generate a uniform magnetic field in the compression gap. The normal forces within the gap were systematically studied for different magnetic field, squeeze velocity, particle concentration, viscosity of carrier fluid and initial gap distance. Two regions of behavior were obtained from the normal force versus gap distance curve: elastic deformation and plastic flow. A power law fitting was appropriate for the relation between the normal force and the gap in the plastic flow. The index of the power law was smaller than that predicted by the continuum theory, possibly due to the squeeze strengthening effect and the sealing effect. (paper)

Determination of the Equilibrium Constants of a Weak Acid: An Experiment for Analytical or Physical Chemistry

Science.gov (United States)

Bonham, Russell A.

1998-05-01

A simple experiment, utilizing readily available equipment and chemicals, is described. It allows students to explore the concepts of chemical equilibria, nonideal behavior of aqueous solutions, least squares with adjustment of nonlinear model parameters, and errors. The relationship between the pH of a solution of known initial concentration and volume of a weak acid as it is titrated by known volumes of a monohydroxy strong base is developed rigorously assuming ideal behavior. A distinctive feature of this work is a method that avoids dealing with the problems presented by equations with multiple roots. The volume of base added is calculated in terms of a known value of the pH and the equilibrium constants. The algebraic effort involved is nearly the same as the alternative of deriving a master equation for solving for the hydrogen ion concentration or activity and results in a more efficient computational algorithm. This approach offers two advantages over the use of computer software to solve directly for the hydrogen ion concentration. First, it avoids a potentially lengthy iterative procedure encountered when the polynomial exceeds third order in the hydrogen ion concentration; and second, it provides a means of obtaining results with a hand calculator that can prove useful in checking computer code. The approach is limited to weak solutions to avoid dealing with molalities and to insure that the Debye-Hückel limiting law is applicable. The nonlinear least squares algorithm Nonlinear Fit, found in the computational mathematics library Mathematica, is utilized to fit the measured volume of added base to the calculated value as a function of the measured pH subject to variation of all the equilibrium constants as parameters (including Kw). The experiment emphasizes both data collection and data analysis aspects of the problem. Data for the titration of phosphorous acid, H3PO3, by NaOH are used to illustrate the approach. Fits of the data without corrections

Impact of pore-pressure cycling on bentonite in constant volume experiments

International Nuclear Information System (INIS)

Graham, C.C.; Harrington, J.F.; Cuss, R.J.; Sellin, P.

2012-01-01

Document available in extended abstract form only. The SKB safety case for a KBS-3 repository highlights the potential importance of future successive glaciation events on repository functions. One particular uncertainty is the likely affect of elevated pore-water pressures on barrier safety functions. Over the repository lifetime such changes in pore-water pressure are likely to be cyclic in nature, as successive glacial episodes lead to loading and unloading of the engineered barrier. For a clay-water system with the pore-water in thermodynamic equilibrium with an external reservoir of water at pressure, p w , the total stress acting on the surrounding vessel can be expressed as: (1) σ = Π + αp w where Π is the swelling pressure and α is a proportionality constant. We present results from a series of laboratory experiments designed to investigate this relationship, in the context of glacial loading. Blocks of pre-compacted Mx80 bentonite were manufactured by Clay Technology AB (Lund, Sweden), by rapidly compacting bentonite granules in a mould under a one dimensionally applied stress (Johannesson et al., 1995). The blocks were then sub-sampled and cylindrical specimens prepared for testing (120 mm in length and 60 mm in diameter). The experiments were conducted using a specially designed constant volume cell, which allows the evolution of the total stresses acting on the surrounding vessel to be monitored during clay swelling (at three radial and two axial locations). A high precision syringe pump was used to maintain a constant applied pore pressure within the bentonite, while the rate of hydraulic inflow, and consequent stress development, were monitored to determine the point at which hydraulic equilibrium was reached. During the tests each sample was subjected to an incremental series of constant pore-pressure steps, with all samples experiencing at least one loading and unloading cycle. The resulting average total stress data yield alpha values in the

IMRT: Improvement in treatment planning efficiency using NTCP calculation independent of the dose-volume-histogram

International Nuclear Information System (INIS)

Grigorov, Grigor N.; Chow, James C.L.; Grigorov, Lenko; Jiang, Runqing; Barnett, Rob B.

2006-01-01

The normal tissue complication probability (NTCP) is a predictor of radiobiological effect for organs at risk (OAR). The calculation of the NTCP is based on the dose-volume-histogram (DVH) which is generated by the treatment planning system after calculation of the 3D dose distribution. Including the NTCP in the objective function for intensity modulated radiation therapy (IMRT) plan optimization would make the planning more effective in reducing the postradiation effects. However, doing so would lengthen the total planning time. The purpose of this work is to establish a method for NTCP determination, independent of a DVH calculation, as a quality assurance check and also as a mean of improving the treatment planning efficiency. In the study, the CTs of ten randomly selected prostate patients were used. IMRT optimization was performed with a PINNACLE3 V 6.2b planning system, using planning target volume (PTV) with margins in the range of 2 to 10 mm. The DVH control points of the PTV and OAR were adapted from the prescriptions of Radiation Therapy Oncology Group protocol P-0126 for an escalated prescribed dose of 82 Gy. This paper presents a new model for the determination of the rectal NTCP ( R NTCP). The method uses a special function, named GVN (from Gy, Volume, NTCP), which describes the R NTCP if 1 cm 3 of the volume of intersection of the PTV and rectum (R int ) is irradiated uniformly by a dose of 1 Gy. The function was 'geometrically' normalized using a prostate-prostate ratio (PPR) of the patients' prostates. A correction of the R NTCP for different prescribed doses, ranging from 70 to 82 Gy, was employed in our model. The argument of the normalized function is the R int , and parameters are the prescribed dose, prostate volume, PTV margin, and PPR. The R NTCPs of another group of patients were calculated by the new method and the resulting difference was <±5% in comparison to the NTCP calculated by the PINNACLE3 software where Kutcher's dose

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl.

Science.gov (United States)

Wang, Li; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung

2005-01-30

The mechanisms of the SH (SD) radicals with Cl2 (R1), Br2 (R2), and BrCl (R3) are investigated theoretically, and the rate constants are calculated using a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points are calculated at the MP2/6-311G(d,p) and MPW1K/6-311G(d,p) levels. Higher-level energies are obtained at the approximate QCISD(T)/6-311++G(3df, 2pd) level using the MP2 geometries as well as by the multicoefficient correlation method based on QCISD (MC-QCISD) using the MPW1K geometries. Complexes with energies less than those of the reactants or products are located at the entrance or the exit channels of these reactions, which indicate that the reactions may proceed via an indirect mechanism. The enthalpies of formation for the species XSH/XSD (X = Cl and Br) are evaluated using hydrogenation working reactions method. By canonical variational transition-state theory (CVT), the rate constants of SH and SD radicals with Cl2, Br2, and BrCl are calculated over a wide temperature range of 200-2000 K at the a-QCISD(T)/6-311++G(3df, 2pd)//MP2/6-311G(d, p) level. Good agreement between the calculated and experimental rate constants is obtained in the measured temperature range. Our calculations show that for SH (SD) + BrCl reaction bromine abstraction (R3a or R3a') leading to the formation of BrSH (BrSD) + Cl in a barrierless process dominants the reaction with the branching ratios for channels 3a and 3a' of 99% at 298 K, which is quite different from the experimental result of k3a'/k3' = 54 +/- 10%. Negative activation energies are found at the higher level for the SH + Br2 and SH + BrCl (Br-abstraction) reactions; as a result, the rate constants show a slightly negative temperature dependence, which is consistent with the determination in the literature. The kinetic isotope effects for the three reactions are "inverse". The values of kH/kD are 0.88, 0.91, and 0.69 at room temperature, respectively, and they increase

Influence of magnification on the calculated value of left ventricular ejection fraction and volumes using quantitative gated perfusion SPECT

International Nuclear Information System (INIS)

Nunez, M.; Beretta, M.; Alonso, O.; Alvarez, B.; Canepa, J.; Mut, F.

2002-01-01

Aim: To compare left ventricular ejection fraction (LVEF), end-diastolic volumes (EDV) and end-systolic volumes (ESV) measured by quantitative gated SPECT (QGSPECT) in studies acquired with and without magnification factor (zoom). Material and Methods: We studied 30 consecutive patients (17 men, ages 61±14 years) referred for myocardial perfusion evaluation with a 2-day protocol. Studies were performed after injection of 925 MBq (25 mCi) of 99mTc-MIBI in the resting state. Gated SPECT was first acquired using a x2 zoom factor and immediately repeated with x1 zoom (no magnification), using a 64x64 matrix and 8 frames/cardiac cycle. Patients with arrhythmia were not included in the investigation. According to the median EDV calculated with the x2 zoom acquisition, the population was further divided in two sub-groups regarding the size of the LV cavity. Average LVEF, EDV, ESV and difference between values (delta) were then calculated for the total population and for each sub-group (a and b). Results: For the total population, results are expressed.Pearson correlation showed r=0.954 between LVEF with and without zoom (p<0.0001), but linear regression analysis did not fit a specific model (p=0.18). Median EDV with zoom was 92.5 ml, allowing to separate 15 cases with EDV above (a) and 15 below that value (b). Results for both sub-groups are presented. Conclusion: Calculated LVEF is higher with no zoom, at the expense of decreasing both EDV and ESV. Although differences were very significant for all parameters, ESV changes were specially relevant with no zoom, particularly in patients with smaller hearts. Although good correlation was found between LVEF with and without zoom, no specific correction factor was found to convert one value into the other. Magnification factor should be kept constant in gated SPECT if calculated LVEF values QGSPECT are expected to be reliable, and validation of the method using different zoom factors should be considered

Calculation of left ventricular volumes and ejection fraction from dynamic cardiac-gated 15O-water PET/CT: 5D-PET

Directory of Open Access Journals (Sweden)

Jonny Nordström

2017-11-01

Full Text Available Abstract Background Quantitative measurement of myocardial blood flow (MBF is of increasing interest in the clinical assessment of patients with suspected coronary artery disease (CAD. 15O-water positron emission tomography (PET is considered the gold standard for non-invasive MBF measurements. However, calculation of left ventricular (LV volumes and ejection fraction (EF is not possible from standard 15O-water uptake images. The purpose of the present work was to investigate the possibility of calculating LV volumes and LVEF from cardiac-gated parametric blood volume (V B 15O-water images and from first pass (FP images. Sixteen patients with mitral or aortic regurgitation underwent an eight-gate dynamic cardiac-gated 15O-water PET/CT scan and cardiac MRI. V B and FP images were generated for each gate. Calculations of end-systolic volume (ESV, end-diastolic volume (EDV, stroke volume (SV and LVEF were performed with automatic segmentation of V B and FP images, using commercially available software. LV volumes and LVEF were calculated with surface-, count-, and volume-based methods, and the results were compared with gold standard MRI. Results Using V B images, high correlations between PET and MRI ESV (r = 0.89, p  0.86, p < 0.001. Conclusion Calculation of LV volumes and LVEF from dynamic 15O-water PET is feasible and shows good correlation with MRI. However, the analysis method is laborious, and future work is needed for more automation to make the method more easily applicable in a clinical setting.

Calculated volumes of individual shield volcanoes at the young end of the Hawaiian Ridge

Science.gov (United States)

Robinson, Joel E.; Eakins, Barry W.

2006-03-01

High-resolution multibeam bathymetry and a digital elevation model of the Hawaiian Islands are used to calculate the volumes of individual shield volcanoes and island complexes (Niihau, Kauai, Oahu, the Maui Nui complex, and Hawaii), taking into account subsidence of the Pacific plate under the load of the Hawaiian Ridge. Our calculated volume for the Island of Hawaii and its submarine extent (213 × 10 3 km 3) is nearly twice the previous estimate (113 × 10 3 km 3), due primarily to crustal subsidence that had not been accounted for in the earlier work. The volcanoes that make up the Island of Hawaii (Mahukona, Kohala, Mauna Kea, Hualalai, Mauna Loa, Kilauea and Loihi) are generally considered to have been formed within the past million years, and our revised volume for the island indicates that magma supply rates are greater than previously estimated, 0.21 km 3/yr as opposed to ˜ 0.1 km 3/yr. This result also shows that compared with rates calculated for the Hawaiian Islands (0-6 Ma, 0.095 km 3/yr), the Hawaiian Ridge (0-45 Ma, 0.017 km 3/yr), and the Emperor Seamounts (45-80 Ma, 0.010 km 3/yr), magma supply rates have increased dramatically to build the Island of Hawaii.

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

Science.gov (United States)

Valiev, R R; Cherepanov, V N; Baryshnikov, G V; Sundholm, D

2018-02-28

A method for calculating the rate constants for internal-conversion (k IC ) and intersystem-crossing (k ISC ) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k IC and k ISC for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq 3 and fac-Ir(ppy) 3 , which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq 3 and fac-Ir(ppy) 3 agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

DEFF Research Database (Denmark)

Enevoldsen, Thomas; Oddershede, Jens; Sauer, Stephan P. A.

1998-01-01

We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled-cluster sing...

Reactor group constants and benchmark test

Energy Technology Data Exchange (ETDEWEB)

Takano, Hideki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-08-01

The evaluated nuclear data files such as JENDL, ENDF/B-VI and JEF-2 are validated by analyzing critical mock-up experiments for various type reactors and assessing applicability for nuclear characteristics such as criticality, reaction rates, reactivities, etc. This is called Benchmark Testing. In the nuclear calculations, the diffusion and transport codes use the group constant library which is generated by processing the nuclear data files. In this paper, the calculation methods of the reactor group constants and benchmark test are described. Finally, a new group constants scheme is proposed. (author)

Laser-assisted homogeneous charge ignition in a constant volume combustion chamber

Science.gov (United States)

Srivastava, Dhananjay Kumar; Weinrotter, Martin; Kofler, Henrich; Agarwal, Avinash Kumar; Wintner, Ernst

2009-06-01

Homogeneous charge compression ignition (HCCI) is a very promising future combustion concept for internal combustion engines. There are several technical difficulties associated with this concept, and precisely controlling the start of auto-ignition is the most prominent of them. In this paper, a novel concept to control the start of auto-ignition is presented. The concept is based on the fact that most HCCI engines are operated with high exhaust gas recirculation (EGR) rates in order to slow-down the fast combustion processes. Recirculated exhaust gas contains combustion products including moisture, which has a relative peak of the absorption coefficient around 3 μm. These water molecules absorb the incident erbium laser radiations ( λ=2.79 μm) and get heated up to expedite ignition. In the present experimental work, auto-ignition conditions are locally attained in an experimental constant volume combustion chamber under simulated EGR conditions. Taking advantage of this feature, the time when the mixture is thought to "auto-ignite" could be adjusted/controlled by the laser pulse width optimisation, followed by its resonant absorption by water molecules present in recirculated exhaust gas.

Critical experiments analysis by ABBN-90 constant system

Energy Technology Data Exchange (ETDEWEB)

Tsiboulia, A.; Nikolaev, M.N.; Golubev, V. [Institute of Physics and Power Engineering, Obninsk (Russian Federation)] [and others

1997-06-01

The ABBN-90 is a new version of the well-known Russian group-constant system ABBN. Included constants were calculated based on files of evaluated nuclear data from the BROND-2, ENDF/B-VI, and JENDL-3 libraries. The ABBN-90 is intended for the calculation of different types of nuclear reactors and radiation shielding. Calculations of criticality safety and reactivity accidents are also provided by using this constant set. Validation of the ABBN-90 set was made by using a computerized bank of evaluated critical experiments. This bank includes the results of experiments conducted in Russia and abroad of compact spherical assemblies with different reflectors, fast critical assemblies, and fuel/water-solution criticalities. This report presents the results of the calculational analysis of the whole collection of critical experiments. All calculations were produced with the ABBN-90 group-constant system. Revealed discrepancies between experimental and calculational results and their possible reasons are discussed. The codes and archives INDECS system is also described. This system includes three computerized banks: LEMEX, which consists of evaluated experiments and their calculational results; LSENS, which consists of sensitivity coefficients; and LUND, which consists of group-constant covariance matrices. The INDECS system permits us to estimate the accuracy of neutronics calculations. A discussion of the reliability of such estimations is finally presented. 16 figs.

Method for calculating solid-solid phase transitions at high temperature: An application to N2O

International Nuclear Information System (INIS)

Kuchta, B.; Etters, R.D.

1992-01-01

Two similar techniques for calculating solid-solid phase transitions at high temperatures are developed, where the contribution of the entropy may be a decisive factor. They utilize an artificial reversible path from one phase to another by application of a control parameter. Thermodynamic averages are calculated using constant-volume and constant-pressure Monte Carlo techniques. An application to N 2 O at room temperature shows that the cubic Pa3 to orthorhombic Cmca transition occurs near 4.9-GPa pressure, very close to the value calculated at very low temperatures. These results support experimental evidence that the transition pressure is virtually independent of temperature

Finite volume for three-flavour Partially Quenched Chiral Perturbation Theory through NNLO in the meson sector

Science.gov (United States)

Bijnens, Johan; Rössler, Thomas

2015-11-01

We present a calculation of the finite volume corrections to meson masses and decay constants in three flavour Partially Quenched Chiral Perturbation Theory (PQChPT) through two-loop order in the chiral expansion for the flavour-charged (or off-diagonal) pseudoscalar mesons. The analytical results are obtained for three sea quark flavours with one, two or three different masses. We reproduce the known infinite volume results and the finite volume results in the unquenched case. The calculation has been performed using the supersymmetric formulation of PQChPT as well as with a quark flow technique.

On determining dose rate constants spectroscopically

International Nuclear Information System (INIS)

Rodriguez, M.; Rogers, D. W. O.

2013-01-01

Purpose: To investigate several aspects of the Chen and Nath spectroscopic method of determining the dose rate constants of 125 I and 103 Pd seeds [Z. Chen and R. Nath, Phys. Med. Biol. 55, 6089–6104 (2010)] including the accuracy of using a line or dual-point source approximation as done in their method, and the accuracy of ignoring the effects of the scattered photons in the spectra. Additionally, the authors investigate the accuracy of the literature's many different spectra for bare, i.e., unencapsulated 125 I and 103 Pd sources. Methods: Spectra generated by 14 125 I and 6 103 Pd seeds were calculated in vacuo at 10 cm from the source in a 2.7 × 2.7 × 0.05 cm 3 voxel using the EGSnrc BrachyDose Monte Carlo code. Calculated spectra used the initial photon spectra recommended by AAPM's TG-43U1 and NCRP (National Council of Radiation Protection and Measurements) Report 58 for the 125 I seeds, or TG-43U1 and NNDC(2000) (National Nuclear Data Center, 2000) for 103 Pd seeds. The emitted spectra were treated as coming from a line or dual-point source in a Monte Carlo simulation to calculate the dose rate constant. The TG-43U1 definition of the dose rate constant was used. These calculations were performed using the full spectrum including scattered photons or using only the main peaks in the spectrum as done experimentally. Statistical uncertainties on the air kerma/history and the dose rate/history were ⩽0.2%. The dose rate constants were also calculated using Monte Carlo simulations of the full seed model. Results: The ratio of the intensity of the 31 keV line relative to that of the main peak in 125 I spectra is, on average, 6.8% higher when calculated with the NCRP Report 58 initial spectrum vs that calculated with TG-43U1 initial spectrum. The 103 Pd spectra exhibit an average 6.2% decrease in the 22.9 keV line relative to the main peak when calculated with the TG-43U1 rather than the NNDC(2000) initial spectrum. The measured values from three different

Hydrolysis and formation constants at 250C

International Nuclear Information System (INIS)

Phillips, S.L.

1982-05-01

A database consisting of hydrolysis and formation constants for about 20 metals associated with the disposal of nuclear waste is given. Complexing ligands for the various ionic species of these metals include OH, F, Cl, SO 4 , PO 4 and CO 3 . Table 1 consists of tabulated calculated and experimental values of log K/sub xy/, mainly at 25 0 C and various ionic strengths together with references to the origin of the data. Table 2 consists of a column of recommended stability constants at 25 0 C and zero ionic strength tabulated in the column headed log K/sub xy/(0); other columns contain coefficients for an extended Debye-Huckel equation to permit calculations of stability constants up to 3 ionic strength, and up to 0.7 ionic strength using the Davies equation. Selected stability constants calculated with these coefficients for various ionic strengths agree to an average of +- 2% when compared with published experimental and calculated values

Premixed combustion under electric field in a constant volume chamber

KAUST Repository

Cha, Min Suk

2012-12-01

The effects of electric fields on outwardly propagating premixed flames in a constant volume chamber were experimentally investigated. An electric plug, subjected to high electrical voltages, was used to generate electric fields inside the chamber. To minimize directional ionic wind effects, alternating current with frequency of 1 kHz was employed. Lean and rich fuel/air mixtures for both methane and propane were tested to investigate various preferential diffusion conditions. As a result, electrically induced instability showing cracked structure on the flame surface could be observed. This cracked structure enhanced flame propagation speed for the initial period of combustion and led to reduction in flame initiation and overall combustion duration times. However, by analyzing pressure data, it was found that overall burning rates are not much affected from the electric field for the pressurized combustion period. The reduction of overall combustion time is less sensitive to equivalence ratio for methane/air mixtures, whereas the results demonstrate pronounced effects on a lean mixture for propane. The improvement of combustion characteristics in lean mixtures will be beneficial to the design of lean burn engines. Two hypothetical mechanisms to explain the electrically induced instability were proposed: 1) ionic wind initiated hydrodynamic instability and 2) thermodiffusive instability through the modification of transport property such as mass diffusivity. © 2012 IEEE.

Premixed combustion under electric field in a constant volume chamber

KAUST Repository

Cha, Min; Lee, Yonggyu

2012-01-01

The effects of electric fields on outwardly propagating premixed flames in a constant volume chamber were experimentally investigated. An electric plug, subjected to high electrical voltages, was used to generate electric fields inside the chamber. To minimize directional ionic wind effects, alternating current with frequency of 1 kHz was employed. Lean and rich fuel/air mixtures for both methane and propane were tested to investigate various preferential diffusion conditions. As a result, electrically induced instability showing cracked structure on the flame surface could be observed. This cracked structure enhanced flame propagation speed for the initial period of combustion and led to reduction in flame initiation and overall combustion duration times. However, by analyzing pressure data, it was found that overall burning rates are not much affected from the electric field for the pressurized combustion period. The reduction of overall combustion time is less sensitive to equivalence ratio for methane/air mixtures, whereas the results demonstrate pronounced effects on a lean mixture for propane. The improvement of combustion characteristics in lean mixtures will be beneficial to the design of lean burn engines. Two hypothetical mechanisms to explain the electrically induced instability were proposed: 1) ionic wind initiated hydrodynamic instability and 2) thermodiffusive instability through the modification of transport property such as mass diffusivity. © 2012 IEEE.

Ab initio calculations and experimental measurement of the deuterium quadrupole coupling constant in Na2PDO3

International Nuclear Information System (INIS)

Trudeau, J.D.; Schwartz, J.L.; Farrar, T.C.

1991-01-01

The deuterium quadrupole coupling constant, χ D , in the PDO 3 2- anion has been measured in solution by NMR spin-lattice (T 1 ) relaxation time measurements and it has been calculated via ab initio methods. The experimental value of 94.7 ± 0.5 kHz is in excellent agreement with the ab initio value of 95.0 kHz. The activation energy for the ion reorientation is 2.23 ± 0.01 kJ mol -1

Calculation of the acid-base equilibrium constants at the alumina/electrolyte interface from the ph dependence of the adsorption of singly charged ions (Na+, Cl-)

Science.gov (United States)

Gololobova, E. G.; Gorichev, I. G.; Lainer, Yu. A.; Skvortsova, I. V.

2011-05-01

A procedure was proposed for the calculation of the acid-base equilibrium constants at an alumina/electrolyte interface from experimental data on the adsorption of singly charged ions (Na+, Cl-) at various pH values. The calculated constants (p K {1/0}= 4.1, p K {2/0}= 11.9, p K {3/0}= 8.3, and p K {4/0}= 7.7) are shown to agree with the values obtained from an experimental pH dependence of the electrokinetic potential and the results of potentiometric titration of Al2O3 suspensions.

Large-volume constant-concentration sampling technique coupling with surface-enhanced Raman spectroscopy for rapid on-site gas analysis.

Science.gov (United States)

Zhang, Zhuomin; Zhan, Yisen; Huang, Yichun; Li, Gongke

2017-08-05

In this work, a portable large-volume constant-concentration (LVCC) sampling technique coupling with surface-enhanced Raman spectroscopy (SERS) was developed for the rapid on-site gas analysis based on suitable derivatization methods. LVCC sampling technique mainly consisted of a specially designed sampling cell including the rigid sample container and flexible sampling bag, and an absorption-derivatization module with a portable pump and a gas flowmeter. LVCC sampling technique allowed large, alterable and well-controlled sampling volume, which kept the concentration of gas target in headspace phase constant during the entire sampling process and made the sampling result more representative. Moreover, absorption and derivatization of gas target during LVCC sampling process were efficiently merged in one step using bromine-thiourea and OPA-NH 4 + strategy for ethylene and SO 2 respectively, which made LVCC sampling technique conveniently adapted to consequent SERS analysis. Finally, a new LVCC sampling-SERS method was developed and successfully applied for rapid analysis of trace ethylene and SO 2 from fruits. It was satisfied that trace ethylene and SO 2 from real fruit samples could be actually and accurately quantified by this method. The minor concentration fluctuations of ethylene and SO 2 during the entire LVCC sampling process were proved to be gas targets from real samples by SERS. Copyright © 2017 Elsevier B.V. All rights reserved.

Determination of haemolymph volume of irradiated and normal males and females of Tenebrio molitor L. (Coleoptera, Tenebrionidae)

International Nuclear Information System (INIS)

Ahmed, M.Y.Y.; Kloft, W.J.

1985-01-01

The haemolymph volume of Tenebrio molitor L. adults was determined by a radioisotope dilution technique. Two myl (14)C-inulin were injected into the haemolymph with a micro-syringe. After sufficient time for through mixing, the labelled haemolymph was collected individually under separation of sexes. Total haemolymph was calculated by a conventional formula for radioisotope dilution. The mean haemolymph volume of normal newly emerged males was 61.1+-14.2 myl and remained constant between day 2 (61.2 +-2.1) and day 3 (55.6+-9.2) after emergence. In comparison newly emerged females had a volume of 53.5+-2.3 myl which increased to 69.4+-11.7 myl day 2 resp. 64.0+-16.7 myl by day 3. The haemolymph volume of X-irradiated (5000 R) males remains almost constant. However in case of irradiated females the haemolymph volume also remains constant in contrast to unirradiated individuals

Nuclear criticality safety experiments, calculations, and analyses: 1958 to 1982. Volume 1. Lookup tables

International Nuclear Information System (INIS)

Koponen, B.L.; Hampel, V.E.

1982-01-01

This compilation contains 688 complete summaries of papers on nuclear criticality safety as presented at meetings of the American Nuclear Society (ANS). The selected papers contain criticality parameters for fissile materials derived from experiments and calculations, as well as criticality safety analyses for fissile material processing, transport, and storage. The compilation was developed as a component of the Nuclear Criticality Information System (NCIS) now under development at the Lawrence Livermore National Laboratory. The compilation is presented in two volumes: Volume 1 contains a directory to the ANS Transaction volume and page number where each summary was originally published, the author concordance, and the subject concordance derived from the keyphrases in titles. Volume 2 contains - in chronological order - the full-text summaries, reproduced here by permission of the American Nuclear Society from their Transactions, volumes 1-41

Fuel spray and combustion characteristics of butanol blends in a constant volume combustion chamber

International Nuclear Information System (INIS)

Liu, Yu; Li, Jun; Jin, Chao

2015-01-01

Highlights: • A sudden drop is observed in spray penetration for B10S10D80 fuel at 800 and 900 K. • With increasing of temperature, auto-ignition timings of fuels become unperceivable. • Low n-butanol addition has little effect on autoignition timings from 800 to 1200 K. • n-Butanol additive can reduce soot emissions at the near-wall regions. • Larger soot reduction is seen at higher ambient temperatures for n-butanol addition. - Abstract: The processes of spray penetrations, flame propagation and soot formation and oxidation fueling n-butanol/biodiesel/diesel blends were experimentally investigated in a constant volume combustion chamber with an optical access. B0S20D80 (0% n-butanol, 20% soybean biodiesel, and 80% diesel in volume) was prepared as the base fuel. n-Butanol was added into the base fuel by volumetric percent of 5% and 10%, denoted as B5S15D80 (5% n-butanol/15% soybean biodiesel/80% diesel) and B10S10D80 (10% n-butanol/10% soybean biodiesel/80% diesel). The ambient temperatures at the time of fuel injection were set to 800 K, 900 K, 1000 K, and 1200 K. Results indicate that the penetration length reduces with the increase of n-butanol volumes in blending fuels and ambient temperatures. The spray penetration presents a sudden drop as fueling B10S10D80 at 800 K and 900 K, which might be caused by micro-explosion. A larger premixed combustion process is observed at low ambient temperatures, while the heat release rate of high ambient temperatures presents mixing controlled diffusion combustion. With a lower ambient temperature, the auto-ignition delay becomes longer with increasing of n-butanol volume in blends. However, with increasing of ambient temperatures, the auto-ignition timing between three fuels becomes unperceivable. Generally, low n-butanol addition has a limited or no effect on the auto-ignition timing in the current conditions. Compared with the base fuel of B0S20D80, n-butanol additive with 5% or 10% in volume can reduce soot

Expanding the calculation of activation volumes: Self-diffusion in liquid water

Science.gov (United States)

Piskulich, Zeke A.; Mesele, Oluwaseun O.; Thompson, Ward H.

2018-04-01

A general method for calculating the dependence of dynamical time scales on macroscopic thermodynamic variables from a single set of simulations is presented. The approach is applied to the pressure dependence of the self-diffusion coefficient of liquid water as a particularly useful illustration. It is shown how the activation volume associated with diffusion can be obtained directly from simulations at a single pressure, avoiding approximations that are typically invoked.

Method for Determining the Time Constants Characterizing the Intensity of Steel Mixing in Continuous Casting Tundish

Directory of Open Access Journals (Sweden)

Pieprzyca J.

2015-04-01

Full Text Available A common method used in identification of hydrodynamics phenomena occurring in Continuous Casting (CC device's tundish is to determine the RTD curves of time. These curves allows to determine the way of the liquid steel flowing and mixing in the tundish. These can be identified either as the result of numerical simulation or by the experiments - as the result of researching the physical models. Special problem is to objectify it while conducting physical research. It is necessary to precisely determine the time constants which characterize researched phenomena basing on the data acquired in the measured change of the concentration of the tracer in model liquid's volume. The mathematical description of determined curves is based on the approximate differential equations formulated in the theory of fluid mechanics. Solving these equations to calculate the time constants requires a special software and it is very time-consuming. To improve the process a method was created to calculate the time constants with use of automation elements. It allows to solve problems using algebraic method, which improves interpretation of the research results of physical modeling.

Calculation of the hyperfine constants of the V sub (K) center in CaF2, SrF2 e BaF2

International Nuclear Information System (INIS)

Bufaical, R.F.

1975-03-01

The magnetic hyperfine constants of the V sub(K) center in CaF 2 , SrF 2 and BaF 2 have been calculated, assuming a phenomenological model, based on the F - 2 'central molecule', to describe the wave function of the defect. The introduction of covalence with the ions neighboring the 'central molecule', has shown that this is a better description for the defect than a simple 'central molecule' model. It was also shown that the results for the hyperfine constants are strongly dependent on the relaxations of these neighboring ions, which have been determined by fitting the experimental data. The present results are compared with other previous calculations where similar and different methods have been used. A better description for the wave function of the defect is suggested. (author) [pt

Dose-volume histograms based on serial intravascular ultrasound: a calculation model for radioactive stents

International Nuclear Information System (INIS)

Kirisits, Christian; Wexberg, Paul; Gottsauner-Wolf, Michael; Pokrajac, Boris; Ortmann, Elisabeth; Aiginger, Hannes; Glogar, Dietmar; Poetter, Richard

2001-01-01

Background and purpose: Radioactive stents are under investigation for reduction of coronary restenosis. However, the actual dose delivered to specific parts of the coronary artery wall based on the individual vessel anatomy has not been determined so far. Dose-volume histograms (DVHs) permit an estimation of the actual dose absorbed by the target volume. We present a method to calculate DVHs based on intravascular ultrasound (IVUS) measurements to determine the dose distribution within the vessel wall. Materials and methods: Ten patients were studied by intravascular ultrasound after radioactive stenting (BX Stent, P-32, 15-mm length) to obtain tomographic cross-sections of the treated segments. We developed a computer algorithm using the actual dose distribution of the stent to calculate differential and cumulative DVHs. The minimal target dose, the mean target dose, the minimal doses delivered to 10 and 90% of the adventitia (DV10, DV90), and the percentage of volume receiving a reference dose at 0.5 mm from the stent surface cumulated over 28 days were derived from the DVH plots. Results were expressed as mean±SD. Results: The mean activity of the stents was 438±140 kBq at implantation. The mean reference dose was 111±35 Gy, whereas the calculated mean target dose within the adventitia along the stent was 68±20 Gy. On average, DV90 and DV10 were 33±9 Gy and 117±41 Gy, respectively. Expanding the target volume to include 2.5-mm-long segments at the proximal and distal ends of the stent, the calculated mean target dose decreased to 55±17 Gy, and DV 90 and DV 10 were 6.4±2.4 Gy and 107±36 Gy, respectively. Conclusions: The assessment of DVHs seems in principle to be a valuable tool for both prospective and retrospective analysis of dose-distribution of radioactive stents. It may provide the basis to adapt treatment planning in coronary brachytherapy to the common standards of radiotherapy

Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane

Directory of Open Access Journals (Sweden)

Afshin Taghva Manesh

2017-02-01

Full Text Available The present work provides quantitative results for the rate constants of unimolecular C–H bond fission reactions in the nitro methane at elevated temperatures up to 2000 K. In fact, there are three different hydrogen atoms in the nitro methane. The potential energy surface for each C–H bond fission reaction of nitro methane was investigated by ab initio calculations. The geometry and vibrational frequencies of the species involved in this process were optimized at the MP2 level of theory, using the cc-pvdz basis set. Since C–H bond fission channel is a barrierless reaction, we have used variational RRKM theory to predict rate coefficients. By means of calculated rate coefficients at different temperatures, the Arrhenius expression of the channel over the temperature range of 100–2000 K is k(T = 5.9E19∗exp(−56274.6/T.

Considerations on the calculation of volumes in two planning systems; Consideraciones sobre el calculo de volumenes en dos sistemas de planificacion

Energy Technology Data Exchange (ETDEWEB)

Gomez-Tenedor Alonso, S.; Rincon Perez, M.; Penedo Cobos, J. M.; Garcia Castejon, M. A.

2011-07-01

The discrepancies in the calculation of the same volume between different planning systems impact on dose-volume histograms and therefore clinical assessment of dosimetry for patients. The transfer, by a local network, tomographic study (CT) and contours of critical organs of patients, between our two planning systems allows us to evaluate the calculation of identical volumes.

Calculation of left ventricular volumes and ejection fraction from dynamic cardiac-gated 15O-water PET/CT: 5D-PET.

Science.gov (United States)

Nordström, Jonny; Kero, Tanja; Harms, Hendrik Johannes; Widström, Charles; Flachskampf, Frank A; Sörensen, Jens; Lubberink, Mark

2017-11-14

Quantitative measurement of myocardial blood flow (MBF) is of increasing interest in the clinical assessment of patients with suspected coronary artery disease (CAD). 15 O-water positron emission tomography (PET) is considered the gold standard for non-invasive MBF measurements. However, calculation of left ventricular (LV) volumes and ejection fraction (EF) is not possible from standard 15 O-water uptake images. The purpose of the present work was to investigate the possibility of calculating LV volumes and LVEF from cardiac-gated parametric blood volume (V B ) 15 O-water images and from first pass (FP) images. Sixteen patients with mitral or aortic regurgitation underwent an eight-gate dynamic cardiac-gated 15 O-water PET/CT scan and cardiac MRI. V B and FP images were generated for each gate. Calculations of end-systolic volume (ESV), end-diastolic volume (EDV), stroke volume (SV) and LVEF were performed with automatic segmentation of V B and FP images, using commercially available software. LV volumes and LVEF were calculated with surface-, count-, and volume-based methods, and the results were compared with gold standard MRI. Using V B images, high correlations between PET and MRI ESV (r = 0.89, p  0.86, p dynamic 15 O-water PET is feasible and shows good correlation with MRI. However, the analysis method is laborious, and future work is needed for more automation to make the method more easily applicable in a clinical setting.

Quantitative gated SPECT: the effect of reconstruction filter on calculated left ventricular ejection fractions and volumes

International Nuclear Information System (INIS)

Wright, Graham A.; McDade, Mark; Martin, William; Hutton, William

2002-01-01

Gated SPECT (GSPECT) offers the possibility of obtaining additional functional information from perfusion studies, including calculation of left ventricular ejection fraction (LVEF). The calculation of LVEF relies upon the identification of the endocardial surface, which will be affected by the spatial resolution and statistical noise in the reconstructed images. The aim of this study was to compare LVEFs and ventricular volumes calculated from GSPECT using six reconstruction filters. GSPECT and radionuclide ventriculography (RNVG) were performed on 40 patients; filtered back projection was used to reconstruct the datasets with each filter. LVEFs and volumes were calculated using the Cedars-Sinai QGS package. The correlation coefficient between RNVG and GSPECT ranged from 0.81 to 0.86 with higher correlations for smoother filters. The narrowest prediction interval was 11±2%. There was a trend towards higher LVEF values with smoother filters, the ramp filter yielding LVEFs 2.55±3.10% (p<0.001) lower than the Hann filter. There was an overall fall in ventricular volumes with smoother filters with a mean difference of 13.98±10.15 ml (p<0.001) in EDV between the Butterworth-0.5 and Butterworth-0.3 filters. In conclusion, smoother reconstruction filters lead to lower volumes and higher ejection fractions with the QGS algorithm, with the Butterworth-0.4 filter giving the highest correlation with LVEFs from RNVG. Even if the optimal filter is chosen the uncertainty in the measured ejection fractions is still too great to be clinically acceptable. (author)

Effect of phase behavior, density, and isothermal compressibility on the constant-volume heat capacity of ethane + n-pentane mixed fluids in different phase regions

International Nuclear Information System (INIS)

Mu, Tiancheng; Liu, Zhimin; Han, Buxing.; Li, Zhonghao; Zhang, Jianling; Zhang, Xiaogang

2003-01-01

The phase behavior, density, and constant-volume molar heat capacity (C v,m ) of ethane + n-pentane binary mixtures have been measured in the supercritical region and subcritical region at T=309.45 K. In addition, the isothermal compressibility (κ T ) has been calculated using the density data determined. For a mixed fluid with a composition close to the critical composition, C v,m and κ T increase sharply as the pressure approaches the critical point (CP), the dew point (DP), or the bubble point (BP). However, C v,m is not sensitive to pressure in the entire pressure range if the composition of the mixed fluid is far from the critical composition. To tune the properties of the binary mixtures effectively by pressure, both the composition and the pressure should be close to the critical point of the mixture. The intermolecular interactions in the mixture are also discussed on the basis of the experimental results

Inflation with a smooth constant-roll to constant-roll era transition

Science.gov (United States)

Odintsov, S. D.; Oikonomou, V. K.

2017-07-01

In this paper, we study canonical scalar field models, with a varying second slow-roll parameter, that allow transitions between constant-roll eras. In the models with two constant-roll eras, it is possible to avoid fine-tunings in the initial conditions of the scalar field. We mainly focus on the stability of the resulting solutions, and we also investigate if these solutions are attractors of the cosmological system. We shall calculate the resulting scalar potential and, by using a numerical approach, we examine the stability and attractor properties of the solutions. As we show, the first constant-roll era is dynamically unstable towards linear perturbations, and the cosmological system is driven by the attractor solution to the final constant-roll era. As we demonstrate, it is possible to have a nearly scale-invariant power spectrum of primordial curvature perturbations in some cases; however, this is strongly model dependent and depends on the rate of the final constant-roll era. Finally, we present, in brief, the essential features of a model that allows oscillations between constant-roll eras.

Larson-Miller Constant of Heat-Resistant Steel

Science.gov (United States)

Tamura, Manabu; Abe, Fujio; Shiba, Kiyoyuki; Sakasegawa, Hideo; Tanigawa, Hiroyasu

2013-06-01

Long-term rupture data for 79 types of heat-resistant steels including carbon steel, low-alloy steel, high-alloy steel, austenitic stainless steel, and superalloy were analyzed, and a constant for the Larson-Miller (LM) parameter was obtained in the current study for each material. The calculated LM constant, C, is approximately 20 for heat-resistant steels and alloys except for high-alloy martensitic steels with high creep resistance, for which C ≈ 30 . The apparent activation energy was also calculated, and the LM constant was found to be proportional to the apparent activation energy with a high correlation coefficient, which suggests that the LM constant is a material constant possessing intrinsic physical meaning. The contribution of the entropy change to the LM constant is not small, especially for several martensitic steels with large values of C. Deformation of such martensitic steels should accompany a large entropy change of 10 times the gas constant at least, besides the entropy change due to self-diffusion.

Finite volume at two-loops in chiral perturbation theory

International Nuclear Information System (INIS)

Bijnens, Johan; Rössler, Thomas

2015-01-01

We calculate the finite volume corrections to meson masses and decay constants in two and three flavour Chiral Perturbation Theory to two-loop order. The analytical results are compared with the existing result for the pion mass in two-flavour ChPT and the partial results for the other quantities. We present numerical results for all quantities.

Translation of selected papers published in Nuclear Constants 5(59), 1984

International Nuclear Information System (INIS)

1987-06-01

The papers selected for this issue of the publication deal with the following topics: The Neutron Physics Constants Bank of the I.V. Kurchatov Institute of Atomic Energy - its structure and contents such as libraries, programs and data preparation codes for reactor calculations. A new version of the unified constant system package (called OKS) has been developed for access to constant systems, such as ARAMAKO-2F, in calculating radiation transport. Input language and performance are described. The group neutron data library GNDL is described in terms of structure, organization and basic data representation formats. The ARMAN'YAK code is described. Its calculation time, special features, and present state are briefly mentioned. Use of the code (for the preparation of constants for calculations and for compiling a library of files of nuclear concentrations) is indicated. A library of neutron data for calculating group constants - the FOND library - is described. The computerized library includes data on the 67 most important nuclear reactor and radiation shielding materials. Under the title ''The INDEhkS program and machine system'' a set of programs for the comparative analysis of calculated and experimental data from integral and macroscopic experiments is presented. The present status of the ARAMAKO multigroup constant calculation system for solving neutron and gamma quantum transport equations is reviewed. A method and a program for automatic preparation of few-group constants for reactor calculations in three-dimensional hexagonal geometry is proposed. A program (GRUKON) for calculating group constants on the basis of libraries of evaluated neutron data is presented. Evaluation of the methodical error in 26-group approximation is discussed. The accuracy of calculation of linear and bilinear functionals using a 26-group approximation is evaluated. A description is given of a five-group system of constants along with a status report on its development

Measurement of Crystalline Lens Volume During Accommodation in a Lens Stretcher.

Science.gov (United States)

Marussich, Lauren; Manns, Fabrice; Nankivil, Derek; Maceo Heilman, Bianca; Yao, Yue; Arrieta-Quintero, Esdras; Ho, Arthur; Augusteyn, Robert; Parel, Jean-Marie

2015-07-01

To determine if the lens volume changes during accommodation. The study used data acquired on 36 cynomolgus monkey lenses that were stretched in a stepwise fashion to simulate disaccommodation. At each step, stretching force and dioptric power were measured and a cross-sectional image of the lens was acquired using an optical coherence tomography system. Images were corrected for refractive distortions and lens volume was calculated assuming rotational symmetry. The average change in lens volume was calculated and the relation between volume change and power change, and between volume change and stretching force, were quantified. Linear regressions of volume-power and volume-force plots were calculated. The mean (± SD) volume in the unstretched (accommodated) state was 97 ± 8 mm3. On average, there was a small but statistically significant (P = 0.002) increase in measured lens volume with stretching. The mean change in lens volume was +0.8 ± 1.3 mm3. The mean volume-power and volume-load slopes were -0.018 ± 0.058 mm3/D and +0.16 ± 0.40 mm3/g. Lens volume remains effectively constant during accommodation, with changes that are less than 1% on average. This result supports a hypothesis that the change in lens shape with accommodation is accompanied by a redistribution of tissue within the capsular bag without significant compression of the lens contents or fluid exchange through the capsule.

Cálculo do volume na equação de van der Waals pelo método de cardano Volume calculation in van der Waals equation by the cardano method

Directory of Open Access Journals (Sweden)

Nelson H. T. Lemes

2010-01-01

Full Text Available Analytical solutions of a cubic equation with real coefficients are established using the Cardano method. The method is first applied to simple third order equation. Calculation of volume in the van der Waals equation of state is afterwards established. These results are exemplified to calculate the volumes below and above critical temperatures. Analytical and numerical values for the compressibility factor are presented as a function of the pressure. As a final example, coexistence volumes in the liquid-vapor equilibrium are calculated. The Cardano approach is very simple to apply, requiring only elementary operations, indicating an attractive method to be used in teaching elementary thermodynamics.

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

DEFF Research Database (Denmark)

Provasi, Patricio F.; Caputo, María Cristina; Sauer, Stephan P. A.

2012-01-01

A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated ...

Higgs compositeness in Sp(2N) gauge theories - Determining the low-energy constants with lattice calculations

Science.gov (United States)

Bennett, Ed; Ki Hong, Deog; Lee, Jong-Wan; David Lin, C.-J.; Lucini, Biagio; Piai, Maurizio; Vadacchino, Davide

2018-03-01

As a first step towards a quantitative understanding of the SU(4)/Sp(4) composite Higgs model through lattice calculations, we discuss the low energy effective field theory resulting from the SU(4) → Sp(4) global symmetry breaking pattern. We then consider an Sp(4) gauge theory with two Dirac fermion flavours in the fundamental representation on a lattice, which provides a concrete example of the microscopic realisation of the SU(4)/Sp(4) composite Higgs model. For this system, we outline a programme of numerical simulations aiming at the determination of the low-energy constants of the effective field theory and we test the method on the quenched theory. We also report early results from dynamical simulations, focussing on the phase structure of the lattice theory and a calculation of the lowest-lying meson spectrum at coarse lattice spacing. Combined contributions of B. Lucini (e-mail: b.lucini@swansea.ac.uk) and J.-W. Lee (e-mail: wlee823@pusan.ac.kr).

The dissolution rate constant of magnetite in water at different temperatures and neutral or ammoniated chemistry conditions

International Nuclear Information System (INIS)

Mohajery, K.; Lister, D.H.

2012-01-01

In this study, the dissolution rate constants of magnetite were measured at various water chemistry conditions and different temperatures, corresponding to several feedwater conditions of water-cooled reactors. Sintered magnetite pellets were used as the dissolving material and these were mounted in a jet-impingement apparatus in a recirculating water loop. Exposures were carried out at temperatures of 25, 55 and 140 o C and pHs of neutral and 9.2 in which many FAC (Flow Accelerated Corrosion) studies have been conducted. Average dissolution rate constants were estimated by measuring the volume of lost material with a profilometry technique. The excellent correspondent between the calculated value of dissolution rate constant of 2.20 mm/s for the synthesized magnetite and 2.05 mm/s for the single crystal of magnetite at neutral condition shows that the particle removal from the synthesized pellets is not an obstruction in this technique. Also, good agreement between the values calculated in duplicated runs at neutral condition at room temperature supports the accuracy of the method. (author)

Non Machinable Volume Calculation Method for 5-Axis Roughing Based on Faceted Models through Closed Bounded Area Evaluation

Directory of Open Access Journals (Sweden)

Kiswanto Gandjar

2017-01-01

Full Text Available The increase in the volume of rough machining on the CBV area is one of the indicators of increased efficiencyof machining process. Normally, this area is not subject to the rough machining process, so that the volume of the rest of the material is still big. With the addition of CC point and tool orientation to CBV area on a complex surface, the finishing will be faster because the volume of the excess material on this process will be reduced. This paper presents a method for volume calculation of the parts which do not allow further occurrence of the machining process, particulary for rough machining on a complex object. By comparing the total volume of raw materials and machining area volume, the volume of residual material,on which machining process cannot be done,can be determined. The volume of the total machining area has been taken into account for machiningof the CBV and non CBV areas. By using delaunay triangulation for the triangle which includes the machining and CBV areas. The volume will be calculated using Divergence(Gaussian theorem by focusing on the direction of the normal vector on each triangle. This method can be used as an alternative to selecting tothe rough machining methods which select minimum value of nonmachinable volume so that effectiveness can be achieved in the machining process.

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

International Nuclear Information System (INIS)

Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M.

2015-01-01

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H 12 C– 12 CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

Energy Technology Data Exchange (ETDEWEB)

Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

2015-09-14

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

Science.gov (United States)

Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

2015-09-14

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

Development of computerized stocktaking system in mine surveying for ore mineral volume calculation in covered storehouses

Science.gov (United States)

Valdman, V. V.; Gridnev, S. O.

2017-10-01

The article examines into the vital issues of measuring and calculating the raw stock volumes in covered storehouses at mining and processing plants. The authors bring out two state-of-the-art high-technology solutions: 1 - to use the ground-based laser scanning system (the method is reasonably accurate and dependable, but costly and time consuming; it also requires the stoppage of works in the storehouse); 2 - to use the fundamentally new computerized stocktaking system in mine surveying for the ore mineral volume calculation, based on the profile digital images. These images are obtained via vertical projection of the laser plane onto the surface of the stored raw materials.

Gamma radiation inside closed volumes with thin irradiating walls

International Nuclear Information System (INIS)

Karpov, V.I.

1978-01-01

The dose rate of gamma radiation inside a parallelepiped with thin radiating walls was calculated. The calculation was based on determining the dose rate from a rectangular plate and subsequently summing the dose rates from all the parallelepiped walls. The dose rate from the rectangular plate was calculated by reducing it to an equivalent plate of infinite length and certain fixed width. When the radiators had constant surface density, the dose rate in the geometric centre of volumes having the form of a parallelepiped was shown to have the least value in the case when the parallelepiped degenerates to a cube

Zero cosmological constant from normalized general relativity

International Nuclear Information System (INIS)

Davidson, Aharon; Rubin, Shimon

2009-01-01

Normalizing the Einstein-Hilbert action by the volume functional makes the theory invariant under constant shifts in the Lagrangian. The associated field equations then resemble unimodular gravity whose otherwise arbitrary cosmological constant is now determined as a Machian universal average. We prove that an empty space-time is necessarily Ricci tensor flat, and demonstrate the vanishing of the cosmological constant within the scalar field paradigm. The cosmological analysis, carried out at the mini-superspace level, reveals a vanishing cosmological constant for a universe which cannot be closed as long as gravity is attractive. Finally, we give an example of a normalized theory of gravity which does give rise to a non-zero cosmological constant.

Elastic constants of diamond from molecular dynamics simulations

International Nuclear Information System (INIS)

Gao Guangtu; Van Workum, Kevin; Schall, J David; Harrison, Judith A

2006-01-01

The elastic constants of diamond between 100 and 1100 K have been calculated for the first time using molecular dynamics and the second-generation, reactive empirical bond-order potential (REBO). This version of the REBO potential was used because it was redesigned to be able to model the elastic properties of diamond and graphite at 0 K while maintaining its original capabilities. The independent elastic constants of diamond, C 11 , C 12 , and C 44 , and the bulk modulus were all calculated as a function of temperature, and the results from the three different methods are in excellent agreement. By extrapolating the elastic constant data to 0 K, it is clear that the values obtained here agree with the previously calculated 0 K elastic constants. Because the second-generation REBO potential was fit to obtain better solid-state force constants for diamond and graphite, the agreement with the 0 K elastic constants is not surprising. In addition, the functional form of the second-generation REBO potential is able to qualitatively model the functional dependence of the elastic constants and bulk modulus of diamond at non-zero temperatures. In contrast, reactive potentials based on other functional forms do not reproduce the correct temperature dependence of the elastic constants. The second-generation REBO potential also correctly predicts that diamond has a negative Cauchy pressure in the temperature range examined

Application of the variational method for calculation of neutron spectra and group constants - Master thesis; Primena varijacione metode na odredjivanje spektra neutrona i grupnih konstanti - Magistarski rad

Energy Technology Data Exchange (ETDEWEB)

Milosevic, M [Institute of Nuclear Sciences Vinca, Beograd (Serbia and Montenegro)

1979-07-01

One-dimensional variational method for cylindrical configuration was applied for calculating group constants, together with effects of elastic slowing down, anisotropic elastic scattering, inelastic scattering, heterogeneous resonance absorption with the aim to include the presence of a number of different isotopes and effects of neutron leakage from the reactor core. Neutron flux shape P{sub 3} and adjoint function are proposed in order to enable calculation of smaller size reactors and inclusion of heterogeneity effects by cell calculations. Microscopic multigroup constants were prepared based on the UKNDL data library. Analytical-numerical approach was applied for solving the equations of the P{sub 3} approximation to obtain neutron flux moments and adjoint functions.

The elastic and thermodynamic properties of ZrMo2 from first principles calculations

International Nuclear Information System (INIS)

Liu, Xian-Kun; Zhou, Wei; Zheng, Zhou; Peng, Shu-Ming

2014-01-01

Highlights: • Elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are calculated by first principles. • Mechanical stability is testified from elastic constants at zero pressure. • Phonon scattering of ZrMo 2 under different temperature are obtained. - Abstract: The elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic Debye model. The calculated lattice parameters are in good agreement with the available experimental data. The calculated elastic constants of ZrMo 2 increase monotonically with increasing pressure, and the relationship between the elastic constants and pressure show that ZrMo 2 satisfies the mechanical stability criteria under applied pressure (0–65 GPa). The related mechanical properties such as bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio (v) are also studied for polycrystalline of ZrMo 2 . The calculated B/G value shows that ZrMo 2 behaves in a ductile manner, and higher pressure can significantly improve the ductility of ZrMo 2 . The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the Grüneisen parameters are obtained and discussed by the quasi-harmonic Debye model in the ranges of 0–1800 K and 0–65 GPa

The combustion behavior of diesel/CNG mixtures in a constant volume combustion chamber

Science.gov (United States)

Firmansyah; Aziz, A. R. A.; Heikal, M. R.

2015-12-01

The stringent emissions and needs to increase fuel efficiency makes controlled auto-ignition (CAI) based combustion an attractive alternative for the new combustion system. However, the combustion control is the main obstacles in its development. Reactivity controlled compression ignition (RCCI) that employs two fuels with significantly different in reactivity proven to be able to control the combustion. The RCCI concept applied in a constant volume chamber fuelled with direct injected diesel and compressed natural gas (CNG) was tested. The mixture composition is varied from 0 - 100% diesel/CNG at lambda 1 with main data collection are pressure profile and combustion images. The results show that diesel-CNG mixture significantly shows better combustion compared to diesel only. It is found that CNG is delaying the diesel combustion and at the same time assisting in diesel distribution inside the chamber. This combination creates a multipoint ignition of diesel throughout the chamber that generate very fast heat release rate and higher maximum pressure. Furthermore, lighter yellow color of the flame indicates lower soot production in compared with diesel combustion.

Volume calculations of coarse woody debris; evaluation of coarse woody debris volume calculations and consequences for coarse woody debris volume estimates in forest reserves

NARCIS (Netherlands)

Wijdeven, S.M.J.; Vaessen, O.H.B.; Hees, van A.F.M.; Olsthoorn, A.F.M.

2005-01-01

Dead wood is recognized as one of the key indicators for sustainable forest management and biodiversity. Accurate assessments of dead wood volume are thus necessary. In this study New volume models were designed based on actual volume measurements of coarse woody debris. The New generic model

Large-volume constant-concentration sampling technique coupling with surface-enhanced Raman spectroscopy for rapid on-site gas analysis

Science.gov (United States)

Zhang, Zhuomin; Zhan, Yisen; Huang, Yichun; Li, Gongke

2017-08-01

In this work, a portable large-volume constant-concentration (LVCC) sampling technique coupling with surface-enhanced Raman spectroscopy (SERS) was developed for the rapid on-site gas analysis based on suitable derivatization methods. LVCC sampling technique mainly consisted of a specially designed sampling cell including the rigid sample container and flexible sampling bag, and an absorption-derivatization module with a portable pump and a gas flowmeter. LVCC sampling technique allowed large, alterable and well-controlled sampling volume, which kept the concentration of gas target in headspace phase constant during the entire sampling process and made the sampling result more representative. Moreover, absorption and derivatization of gas target during LVCC sampling process were efficiently merged in one step using bromine-thiourea and OPA-NH4+ strategy for ethylene and SO2 respectively, which made LVCC sampling technique conveniently adapted to consequent SERS analysis. Finally, a new LVCC sampling-SERS method was developed and successfully applied for rapid analysis of trace ethylene and SO2 from fruits. It was satisfied that trace ethylene and SO2 from real fruit samples could be actually and accurately quantified by this method. The minor concentration fluctuations of ethylene and SO2 during the entire LVCC sampling process were proved to be samples were achieved in range of 95.0-101% and 97.0-104% respectively. It is expected that portable LVCC sampling technique would pave the way for rapid on-site analysis of accurate concentrations of trace gas targets from real samples by SERS.

Uncertainty modelling and analysis of volume calculations based on a regular grid digital elevation model (DEM)

Science.gov (United States)

Li, Chang; Wang, Qing; Shi, Wenzhong; Zhao, Sisi

2018-05-01

The accuracy of earthwork calculations that compute terrain volume is critical to digital terrain analysis (DTA). The uncertainties in volume calculations (VCs) based on a DEM are primarily related to three factors: 1) model error (ME), which is caused by an adopted algorithm for a VC model, 2) discrete error (DE), which is usually caused by DEM resolution and terrain complexity, and 3) propagation error (PE), which is caused by the variables' error. Based on these factors, the uncertainty modelling and analysis of VCs based on a regular grid DEM are investigated in this paper. Especially, how to quantify the uncertainty of VCs is proposed by a confidence interval based on truncation error (TE). In the experiments, the trapezoidal double rule (TDR) and Simpson's double rule (SDR) were used to calculate volume, where the TE is the major ME, and six simulated regular grid DEMs with different terrain complexity and resolution (i.e. DE) were generated by a Gauss synthetic surface to easily obtain the theoretical true value and eliminate the interference of data errors. For PE, Monte-Carlo simulation techniques and spatial autocorrelation were used to represent DEM uncertainty. This study can enrich uncertainty modelling and analysis-related theories of geographic information science.

An Experimental Study on the Macroscopic Spray Characteristics of Biodiesel and Diesel in a Constant Volume Chamber

Directory of Open Access Journals (Sweden)

Hongzhan Xie

2015-06-01

Full Text Available The objective of this study was to investigate the macroscopic spray characteristics of different 0%–100% blends of biodiesel derived from drainage oil and diesel (BD0, BD20, BD50, BD80, BD100, such as spray tip penetration, average tip velocity at penetration, spray angle, average spray angle, spray evolution process, spray area and spray volume under different injection pressures (60, 70, 80, 90, 100 MPa and ambient pressures (0.1, 0.3, 0.5, 0.7, 0.9 MPa using a common rail system equipped with a constant volume chamber. The characteristic data was extracted from spray images grabbed by a high speed visualization system. The results showed that the ambient pressure and injection pressure had significant effects on the spray characteristics. As the ambient pressure increased, the spray angle increased, while the spray tip penetration and the peak of average tip velocity decreased. As the injection pressure increased, the spray tip penetration, spray angle, spray area and spray volume increased. The increasing blend ratio of biodiesel brought about a shorter spray tip penetration and a smaller spray angle compared with those of diesel. This is due to the comparatively higher viscosity and surface tension of biodiesel, which enhanced the friction effect between fuel and the injector nozzle surface and inhibited the breakup of the liquid jet.

Modelling and simulation of multi-phase effects on X-ray elasticity constants

CERN Document Server

Freour, S; Guillen, R; François, M X

2003-01-01

This paper deals with the calculation of X-ray Elasticity Constants (XEC) of phases embedded in multi-phase polycrystals. A three scales (macroscopic, pseudo-macroscopic, mesoscopic) model based on the classical self-consistent formalism is developed in order to analyse multi-phase effects on XEC values. Simulations are performed for cubic or hexagonal crystallographic structure phases embedded in several two-phases materials. In fact, it is demonstrated that XEC vary with the macroscopic stiffness of the whole polycrystal. In consequence, the constants of one particular phase depend on the elastic behaviour and the volume fraction of all the phases constituting the material. Now, XEC play a leading role in pseudo-macroscopic stresses determination by X-Ray Diffraction (XRD) methods. In this work, a quantitative analysis of the multi-phase effects on stresses determination by XRD methods was performed. Numerical results will be compared and discussed. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

Calculations of shape and stability of menisci in Czochralski growth with tables to determine meniscus heights, maximum heights and capillary constants

International Nuclear Information System (INIS)

Uelhoff, W.; Mika, K.

1975-05-01

The shape and stability of menisci occurring during Czochralski growth have been studied by means of numerical methods for the case of the free surface. The existence of minimal joining angles is shown, beyond which the growing crystal will separate from the melt. The dependence of the interface height on the joining angle for different crystal diameters was calculated. The maximum stable heights and the corresponding joining angles were determined as a function of crystal diameter. A method for measuring the capillary constant of the melt during Czochralski growth is proposed. The results are compared with known analytical approximations. Limitations of the applications caused by a finite crucible radius or low g values are pointed out. For practical use the following functions have been tabulated: 1) meniscus height in dependence on joining angle and crystal radius, 2) the radius-height-ratio in dependence on radius and angle for the calculation of the capillary constant, 3) the maximum stable height and the corresponding growth angle as a function of crystal radius. (orig.) [de

A fluctuation method to calculate the third order elastic constants in crystalline solids

Energy Technology Data Exchange (ETDEWEB)

Chen, Zimu [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China); Qu, Jianmin, E-mail: j-qu@northwestern.edu [Department of Civil and Environmental Engineering, Department of Mechanical Engineering, Northwestern University, Evanston, Illinois 60208 (United States)

2015-05-28

This paper derives exact expressions of the isothermal third order elastic constants (TOE) in crystalline solids in terms of the kinetic and potential energies of the system. These expressions reveal that the TOE constants consist of a Born component and a relaxation component. The Born component is simply the third derivative of the system's potential energy with respect to the deformation, while the relaxation component is related to the non-uniform rearrangements of the atoms when the system is subject to a macroscopic deformation. Further, based on the general expressions derived here, a direct (fluctuation) method of computing the isothermal TOE constants is developed. Numerical examples of using this fluctuation method are given to compute the TOE constants of single crystal iron.

ATA and the electron phonon coupling constant in calculating TA of super conducting alloys [Paper No. : V-2

International Nuclear Information System (INIS)

Chatterjee, P.; Chatterjee, S.

1978-01-01

The theoretical formula of McMillan has been very successful in explaining the superconducting transition temperature. In this theory the electron-phonon coupling constant was very difficult to calculate from a purely theoretical stand point until Gyorffy and Gaspari gave a theoretical formulation from the multiple scattering point of view. This theory has been very successful in explaining Tsub(c) of many superconducting elements and compounds. For the disordered solid, such as substitution alloys, this theory fails because of the breakdown of the translational symmetry used in the multiple scattering theory of Gyorffy and Gaspari. This problem can however be solved if we average the Green's function in random phase approximation (ATA). In this work we have reformulated Gyorffy and Gaspari's expression of the electron phonon coupling constant in the random phase approximation. This theory has been utilised to alloys of Nb and Mo with different concentrations. The agreement between theory and experiment appears to be very good. (author)

Rapid estimate of solid volume in large tuff cores using a gas pycnometer

International Nuclear Information System (INIS)

Thies, C.; Geddis, A.M.; Guzman, A.G.

1996-09-01

A thermally insulated, rigid-volume gas pycnometer system has been developed. The pycnometer chambers have been machined from solid PVC cylinders. Two chambers confine dry high-purity helium at different pressures. A thick-walled design ensures minimal heat exchange with the surrounding environment and a constant volume system, while expansion takes place between the chambers. The internal energy of the gas is assumed constant over the expansion. The ideal gas law is used to estimate the volume of solid material sealed in one of the chambers. Temperature is monitored continuously and incorporated into the calculation of solid volume. Temperature variation between measurements is less than 0.1 degrees C. The data are used to compute grain density for oven-dried Apache Leap tuff core samples. The measured volume of solid and the sample bulk volume are used to estimate porosity and bulk density. Intrinsic permeability was estimated from the porosity and measured pore surface area and is compared to in-situ measurements by the air permeability method. The gas pycnometer accommodates large core samples (0.25 m length x 0.11 m diameter) and can measure solid volume greater than 2.20 cm 3 with less than 1% error

Simultaneous determination of equivalence volumes and acid dissociation constants from potentiometric titration data.

Science.gov (United States)

Papanastasiou, G; Ziogas, I

1995-06-01

New iterative methods for analysis of potentiometric titration data of (a) mixtures of weak monoprotic acids with their conjugate bases, (b) solutions of polyprotic (di- and triprotic) acids, and (c) mixtures of two diprotic acids are presented. These methods, using data exclusively resulting from the acidic region of the titration curve permits the accurate determination of the analytical concentration of one or more acids even if the titration is stopped well before the end point of the titration. For the titration of a solution containing a conjugate acid/base pair, the proposed procedure enables the extraction of the initial composition of the mixture, as well as the dissociation constant of the concerned acid. Thus, it is possible by this type of analysis to distinguish whether a weak acid has been contaminated by a strong base and define the extent of the contamination. On the other hand, for the titration of polyprotic acids, the proposed approach enables the extraction of the accurate values of the equivalence volume and the dissociation constants K(i) even when the ionization stages overlap. Finally, for the titration of a mixture of two diprotic acids the proposed procedure enables the determination of the composition of the mixture even if the sum of the concentrations of the acids is not known. This method can be used in the analysis of solutions containing two diastereoisomeric forms of a weak diprotic acid. The test of the proposed procedures by means of ideal and Monte Carlo simulated data revealed that these methods are fairly applicable even when the titration data are considerably obscured by 'noise' or contain an important systematic error. The proposed procedures were also successfully applied to experimental titration data.

Radiographic constant exposure technique

DEFF Research Database (Denmark)

Domanus, Joseph Czeslaw

1985-01-01

The constant exposure technique has been applied to assess various industrial radiographic systems. Different X-ray films and radiographic papers of two producers were compared. Special attention was given to fast film and paper used with fluorometallic screens. Radiographic image quality...... was tested by the use of ISO wire IQI's and ASTM penetrameters used on Al and Fe test plates. Relative speed and reduction of kilovoltage obtained with the constant exposure technique were calculated. The advantages of fast radiographic systems are pointed out...

Strain fluctuations and elastic constants

Energy Technology Data Exchange (ETDEWEB)

Parrinello, M.; Rahman, A.

1982-03-01

It is shown that the elastic strain fluctuations are a direct measure of elastic compliances in a general anisotropic medium; depending on the ensemble in which the fluctuation is measured either the isothermal or the adiabatic compliances are obtained. These fluctuations can now be calculated in a constant enthalpy and pressure, and hence, constant entropy, ensemble due to recent develpments in the molecular dynamics techniques. A calculation for a Ni single crystal under uniform uniaxial 100 tensile or compressive load is presented as an illustration of the relationships derived between various strain fluctuations and the elastic modulii. The Born stability criteria and the behavior of strain fluctuations are shown to be related.

FOREST STEM VOLUME CALCULATION USING AIRBORNE LIDAR DATA

Directory of Open Access Journals (Sweden)

I. Büyüksalih

2017-05-01

Full Text Available Airborne LiDAR data have been collected for the city of Istanbul using Riegl laser scanner Q680i with 400 kHz and an average flight height of 600 m. The flight campaign was performed by a helicopter and covers an area of 5400 km2. According to a flight speed of 80 knot a point density of more than 16 points/m2 and a laser footprint size of 30 cm could be achieved. As a result of bundle adjustment, in total, approximately 17,000 LAS files with the file size of 500 m by 700 m have been generated for the whole city. The main object classes Ground, Building, Vegetation (medium, high were derived from these LAS files using the macros in Terrasolid software. The forest area under investigation is located northwest of the city of Istanbul, main tree species occurring in the test site are pine (pinus pinaster, oak (quercus and beech (fagus. In total, 120 LAS tiles covering the investigation area have been analysed using the software IMPACT of Joanneum Research Forschungsgesellschaft, Graz, Austria. First of all, the digital terrain model (DTM and the digital surface models (DSM were imported and converted into a raster file from the original laser point clouds with a spatial resolution of 50 cm. Then, a normalized digital surface model (nDSM was derived as the difference between DSM and the DTM. Tree top detection was performed by multi – resolution filter operations and tree crowns were segmented by a region growing algorithms develop specifically for this purpose. Breast Height Diameter (BHD was calculated on the base of tree height and crown areas derived from image segmentation applying allometric functions found in literature. The assessment of stem volume was then calculated as a function of tree height and BHD. A comparison of timber volume estimated from the LiDAR data and field plots measured by the Forest Department of Istanbul showed R2 of 0.46. The low correlation might arise either from the low quality of the field plots or

Constant system for by-channel thermal-hydraulic calculation of fuel assembly operational conditions in reactors with natural and mixed convection

International Nuclear Information System (INIS)

Bogatyrev, I.L.; Bogoslovskaya, G.P.; Zhukov, A.V.; Sorokin, A.P.; Titov, P.A.

1992-01-01

System of constants for mass, impulse and energy conservation equations (drag, mixing, heat transfer coefficients, azimuthal unquality of temperature) is reported in region with small Re number for wide range of geometrical assembly parameters. This system can be used in subchannel calculations of assemblies with natural and mixed convection under conditions with loss of flow accident. The formulae are compared with experimental data. 30 refs.; 12 figs.; 1 tab

New reference charts for testicular volume in Dutch children and adolescents allow the calculation of standard deviation scores.

Science.gov (United States)

Joustra, Sjoerd D; van der Plas, Evelyn M; Goede, Joery; Oostdijk, Wilma; Delemarre-van de Waal, Henriette A; Hack, Wilfried W M; van Buuren, Stef; Wit, Jan M

2015-06-01

Accurate calculations of testicular volume standard deviation (SD) scores are not currently available. We constructed LMS-smoothed age-reference charts for testicular volume in healthy boys. The LMS method was used to calculate reference data, based on testicular volumes from ultrasonography and Prader orchidometer of 769 healthy Dutch boys aged 6 months to 19 years. We also explored the association between testicular growth and pubic hair development, and data were compared to orchidometric testicular volumes from the 1997 Dutch nationwide growth study. The LMS-smoothed reference charts showed that no revision of the definition of normal onset of male puberty - from nine to 14 years of age - was warranted. In healthy boys, the pubic hair stage SD scores corresponded with testicular volume SD scores (r = 0.394). However, testes were relatively small for pubic hair stage in Klinefelter's syndrome and relatively large in immunoglobulin superfamily member 1 deficiency syndrome. The age-corrected SD scores for testicular volume will aid in the diagnosis and follow-up of abnormalities in the timing and progression of male puberty and in research evaluations. The SD scores can be compared with pubic hair SD scores to identify discrepancies between cell functions that result in relative microorchidism or macroorchidism. ©2015 Foundation Acta Paediatrica. Published by John Wiley & Sons Ltd.

Stability constants of scandium complexes, 1

International Nuclear Information System (INIS)

Itoh, Hisako; Itoh, Naomi; Suzuki, Yasuo

1984-01-01

The stability constants of scandium complexes with some carboxylate ligands were determined potentiometrically at 25.0 and 40.0 0 C and at an ionic strength of 0.10 with potassium nitrate as supporting electrolyte. The constants of the scandium complexes were appreciably greater than those of the corresponding lanthanoid complexes, as expected. The changes in free energy, enthalpy, and entropy for the formation of the scandium complexes were calculated from the stability constants at two temperatures. (author)

Some aspects of preparation and testing of group constants group constant system ABBN-90

International Nuclear Information System (INIS)

Nikolaev, M.N.; Tsiboulia, A.M.; Manturov, G.N.

1996-01-01

This paper presents an overview of activities performed to prepare and test the group constants ABBN-90. The ABBN-90 set is designed for application calculations of fast, intermediate and thermal nuclear reactors. The calculations of subgroup parameters are discussed. The processing code system GRUCON is mentioned in comparison to the NJOY code system. Proposals are made for future activities. (author). Figs, tabs

Productivity Analysis of Volume Fractured Vertical Well Model in Tight Oil Reservoirs

Directory of Open Access Journals (Sweden)

Jiahang Wang

2017-01-01

Full Text Available This paper presents a semianalytical model to simulate the productivity of a volume fractured vertical well in tight oil reservoirs. In the proposed model, the reservoir is a composite system which contains two regions. The inner region is described as formation with finite conductivity hydraulic fracture network and the flow in fracture is assumed to be linear, while the outer region is simulated by the classical Warren-Root model where radial flow is applied. The transient rate is calculated, and flow patterns and characteristic flowing periods caused by volume fractured vertical well are analyzed. Combining the calculated results with actual production data at the decline stage shows a good fitting performance. Finally, the effects of some sensitive parameters on the type curves are also analyzed extensively. The results demonstrate that the effect of fracture length is more obvious than that of fracture conductivity on improving production in tight oil reservoirs. When the length and conductivity of main fracture are constant, the contribution of stimulated reservoir volume (SRV to the cumulative oil production is not obvious. When the SRV is constant, the length of fracture should also be increased so as to improve the fracture penetration and well production.

Optimal trace inequality constants for interior penalty discontinuous Galerkin discretisations of elliptic operators using arbitrary elements with non-constant Jacobians

Science.gov (United States)

Owens, A. R.; Kópházi, J.; Eaton, M. D.

2017-12-01

In this paper, a new method to numerically calculate the trace inequality constants, which arise in the calculation of penalty parameters for interior penalty discretisations of elliptic operators, is presented. These constants are provably optimal for the inequality of interest. As their calculation is based on the solution of a generalised eigenvalue problem involving the volumetric and face stiffness matrices, the method is applicable to any element type for which these matrices can be calculated, including standard finite elements and the non-uniform rational B-splines of isogeometric analysis. In particular, the presented method does not require the Jacobian of the element to be constant, and so can be applied to a much wider variety of element shapes than are currently available in the literature. Numerical results are presented for a variety of finite element and isogeometric cases. When the Jacobian is constant, it is demonstrated that the new method produces lower penalty parameters than existing methods in the literature in all cases, which translates directly into savings in the solution time of the resulting linear system. When the Jacobian is not constant, it is shown that the naive application of existing approaches can result in penalty parameters that do not guarantee coercivity of the bilinear form, and by extension, the stability of the solution. The method of manufactured solutions is applied to a model reaction-diffusion equation with a range of parameters, and it is found that using penalty parameters based on the new trace inequality constants result in better conditioned linear systems, which can be solved approximately 11% faster than those produced by the methods from the literature.

Narrow band flame emission from dieseline and diesel spray combustion in a constant volume combustion chamber

KAUST Repository

Wu, Zengyang

2016-08-18

In this paper, spray combustion of diesel (No. 2) and diesel-gasoline blend (dieseline: 80% diesel and 20% gasoline by volume) were investigated in an optically accessible constant volume combustion chamber. Effects of ambient conditions on flame emissions were studied. Ambient oxygen concentration was varied from 12% to 21% and three ambient temperatures were selected: 800 K, 1000 K and 1200 K. An intensified CCD camera coupled with bandpass filters was employed to capture the quasi-steady state flame emissions at 430 nm and 470 nm bands. Under non-sooting conditions, the narrow-band flame emissions at 430 nm and 470 nm can be used as indicators of CH∗ (methylidyne) and HCHO∗ (formaldehyde), respectively. The lift-off length was measured by imaging the OH∗ chemiluminescence at 310 nm. Flame emission structure and intensity distribution were compared between dieseline and diesel at wavelength bands. Flame emission images show that both narrow band emissions become shorter, thinner and stronger with higher oxygen concentration and higher ambient temperature for both fuels. Areas of weak intensity are observed at the flame periphery and the upstream for both fuels under all ambient conditions. Average flame emission intensity and area were calculated for 430 nm and 470 nm narrow-band emissions. At a lower ambient temperature the average intensity increases with increasing ambient oxygen concentration. However, at the 1200 K ambient temperature condition, the average intensity is not increasing monotonically for both fuels. For most of the conditions, diesel has a stronger average flame emission intensity than dieseline for the 430 nm band, and similar phenomena can be observed for the 470 nm band with 800 K and 1200 K ambient temperatures. However, for the 1000 K ambient temperature cases, dieseline has stronger average flame emission intensities than diesel for all oxygen concentrations at 470 nm band. Flame emissions for the two bands have a

Simplified methodology for control cell constant calculations of the reactor cores for the space kinetics; Metodologia simplificada para calculos das constantes das celulas de controles dos nucleos de reatores para a cinetica espacial

Energy Technology Data Exchange (ETDEWEB)

Santos, Rubens Souza dos [Instituto de Engenharia Nuclear (IEN), Rio de Janeiro, RJ (Brazil); Martinez, Aquilino Senra; Alvim, Antonio Carlos Marques [Universidade Federal, Rio de Janeiro, RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia. Programa de Engenharia Nuclear

2002-07-01

In this work is presented a methodology which focuses the distribution of neutron absorber rods in nuclear reactor power plants, for utilizing in space kinetic calculations, principally in the cluster ejection transients of control rods. A numerical model for macroscopic constant calculations based on the knowledge of the neutron flux without the control rods is proposed, as alternative to the analytical models, based on the hypothesis of the null current on the cell super boundaries. The proposed model in this work has itself showed adequate to deal with problems with strong space dependence, once that the model showed consistence in the global average built in the analytical model. (author)

The (water + acetonitrile) mixture revisited: A new approach for calculating partial molar volumes

International Nuclear Information System (INIS)

Carmen Grande, Maria del; Julia, Jorge Alvarez; Barrero, Carmen R.; Marschoff, Carlos M.; Bianchi, Hugo L.

2006-01-01

Density and viscosity of (water + acetonitrile) mixtures were measured over the whole composition range at the temperatures: (298.15, 303.15, 308.15, 313.15, and 318.15) K. A new mathematical approach was developed which allows the calculation of the derivatives of density with respect to composition avoiding the appearance of local discontinuities. Thus, reliable partial molar volumes and thermal expansion coefficients were obtained

Utility of Quantitative Tc-MAA SPECT/CT for yttrium-Labelled Microsphere Treatment Planning: Calculating Vascularized Hepatic Volume and Dosimetric Approach.

Science.gov (United States)

Garin, Etienne; Rolland, Yan; Lenoir, Laurence; Pracht, Marc; Mesbah, Habiba; Porée, Philippe; Laffont, Sophie; Clement, Bruno; Raoul, Jean-Luc; Boucher, Eveline

2011-01-01

Objectives. The aim of this study was to assess the effectiveness of SPECT/CT for volume measurements and to report a case illustrating the major impact of SPECT/CT in calculating the vascularized liver volume and dosimetry prior to injecting radiolabelled yttrium-90 microspheres (Therasphere). Materials and Methods. This was a phantom study, involving volume measurements carried out by two operators using SPECT and SPECT/CT images. The percentage of error for each method was calculated, and interobserver reproducibility was evaluated. A treatment using Therasphere was planned in a patient with three hepatic arteries, and the quantitative analysis of SPECT/CT for this patient is provided. Results. SPECT/CT volume measurements proved to be accurate (mean error Therasphere used. Conclusions. MAA SPECT/CT is accurate for vascularized liver volume measurements, providing a valuable contribution to the therapeutic planning of patients with complex hepatic vascularization.

Improved the accuracy of 99mTc-MAG3 plasma clearance method. The problem of the calculated plasma volume and its modification

International Nuclear Information System (INIS)

Watanabe, Nami; Komatani, Akio; Yamaguchi, Koichi; Takahashi, Kazuei

1998-01-01

The 99m Tc-MAG 3 plasma clearance method (MPC method), reported by Oriuchi et al., is a simple and useful count-based gamma camera method for calculating the 99m Tc-MAG 3 plasma clearance (CL MAG ). However, a discrepancy of CL MAG calculated by MPC method (MPC-CL MAG ) from the tubular extraction rate (TER) calculated by Russell's single-sample clearance determination (Russell-TER) was noted. The calculated plasma volume is assumed to be the cause. Since the plasma volume is reported to have a linear correlation with body surface area, Dissmann's formula was applied to calculate the plasma volume. Then Dissmann's formula was replaced by Ogawa's formula in the MPC method, and the procedure was then called the modified MPC method. The CL MAG were obtained using MPC method, modified MPC method and the TER was obtained Russell's method in 95 patients with urological disorders. Then the MPC-CL MAG and modified MPC-CL MAG were compared with Russell-TER. Comparison of the MPC-CL MAG with the Russell-TER demonstrated a coefficient of correlation of 0.82, but dissociation of the slope of regression lines was found between males and females. The modified MPC-CL MAG improved the coefficient of correlation to 0.92, and diminished the dissociation of the slope of regression lines between males and females. We verified that the dissociation was due to the plasma volume calculated by Ogawa's formula. Ogawa's formula included hematocrit, body weight, body height and different coefficients for gender. The plasma volume calculated by Ogawa's formula were lower in males and higher in females than that calculated by Dissmann's formula. And marked discrepancy in the plasma volume in patients with a body surface area below 0.5 m 2 was observed. So the MPC method might become more accurate by substituting Dissmann's formula for Ogawa's formula resoluting in a method that is applicable to both males and females, children and adults in clinical use. (author)

Numerical-analytical method of calculating insulated double-glazed units deflection under climatic (internal load

Directory of Open Access Journals (Sweden)

Plotnikov Aleksandr Aleksandrovich

Full Text Available Glass unit consists of glasses hermetically-united together. The cavity of an insulating glass unit contains a fixed volume of air (gas. In the process of production regular air with atmospheric pressure and temperature is sealed inside a glass unit. During operation the atmospheric pressure is constantly changing, but the pressure inside remains constant (at a constant temperature. A change of temperature or of the external air pressure results in a pressure difference and therefore in a load on the glass panes. The action may exceed the usual load considerably. This pressure effects the glasses of the unit, deforms them, lowers the thermotechnical properties of glass units and can lead to their destruction. The action of the inside pressure can be seen all around as convex and concaved glasses, which destroys the architectural look of buildings. It is obvious that it is incorrect to calculate thin glass plates on such a load only by classical methods of strength of materials theory. In this case we need a special calculation method. The effects of a change in temperature, altitude or meteorological pressure are easily covered by the definition of an isochore pressure. This is necessary, to determine the change of pressure due to the temperature induced gas expansion in the cavity of the insulating glass according to the ideal gas law. After the integration of the analytical plate solution and the ideal gas law, the final pressure states can easily be calculated by coupling the change of volume and the change of pressure.

Analysis of Knock Phenomenon Induced in a Constant Volume Chamber by Local Gas Temperature Measurement and Visualization

Science.gov (United States)

Moriyoshi, Yasuo; Kobayashi, Shigemi; Enomoto, Yoshiteru

Knock phenomenon in SI engines is regarded as an auto-ignition of unburned end-gas, and it has been widely examined by using rapid compression machines (RCM), shock-tubes or test engines. Recent researches point out the importance of the low temperature chemical reaction and the negative temperature coefficient (NTC). To investigate the effects, analyses of instantaneous local gas temperature, flow visualization and gaseous pressure were conducted in this study. As measurements using real engines are too difficult to analyze, the authors aimed to make measurements using a constant volume vessel under knock conditions where propagating flame exists during the induction time of auto-ignition. Adopting the two-wire thermocouple method enabled us to measure the instantaneous local gas temperature until the moment when the flame front passes by. High-speed images inside the unburned region were also recorded simultaneously using an endoscope. As a result, it was found that when knock occurs, the auto-ignition initiation time seems slightly early compared to the results without knock. This causes a higher volume ratio of unburned mixture and existence of many hot spots and stochastically leads to an initiation of knock.

An energy stable evolution method for simulating two-phase equilibria of multi-component fluids at constant moles, volume and temperature

KAUST Repository

Kou, Jisheng; Sun, Shuyu; Wang, Xiuhua

2016-01-01

In this paper, we propose an energy-stable evolution method for the calculation of the phase equilibria under given volume, temperature, and moles (VT-flash). An evolution model for describing the dynamics of two-phase fluid system is based on Fick

Biased Brownian dynamics for rate constant calculation.

OpenAIRE

Zou, G; Skeel, R D; Subramaniam, S

2000-01-01

An enhanced sampling method-biased Brownian dynamics-is developed for the calculation of diffusion-limited biomolecular association reaction rates with high energy or entropy barriers. Biased Brownian dynamics introduces a biasing force in addition to the electrostatic force between the reactants, and it associates a probability weight with each trajectory. A simulation loses weight when movement is along the biasing force and gains weight when movement is against the biasing force. The sampl...

The varying cosmological constant: a new approximation to the Friedmann equations and universe model

Science.gov (United States)

Öztaş, Ahmet M.; Dil, Emre; Smith, Michael L.

2018-05-01

We investigate the time-dependent nature of the cosmological constant, Λ, of the Einstein Field Equation (EFE). Beginning with the Einstein-Hilbert action as our fundamental principle we develop a modified version of the EFE allowing the value of Λ to vary as a function of time, Λ(t), indirectly, for an expanding universe. We follow the evolving Λ presuming four-dimensional space-time and a flat universe geometry and present derivations of Λ(t) as functions of the Hubble constant, matter density, and volume changes which can be traced back to the radiation epoch. The models are more detailed descriptions of the Λ dependence on cosmological factors than previous, allowing calculations of the important parameters, Ωm and Ωr, to deep lookback times. Since we derive these without the need for extra dimensions or other special conditions our derivations are useful for model evaluation with astronomical data. This should aid resolution of several difficult problems of astronomy such as the best value for the Hubble constant at present and at recombination.

The relative volume growth of minimal submanifolds

DEFF Research Database (Denmark)

Markvorsen, Steen; Palmer, V.

2002-01-01

The volume growth of certain well-defined subsets of minimal submanifolds in riemannian spaces are compared with the volume growth of balls and spheres ill space forms of constant curvature.......The volume growth of certain well-defined subsets of minimal submanifolds in riemannian spaces are compared with the volume growth of balls and spheres ill space forms of constant curvature....

Rapid estimate of solid volume in large tuff cores using a gas pycnometer

Energy Technology Data Exchange (ETDEWEB)

Thies, C. [ed.; Geddis, A.M.; Guzman, A.G. [and others

1996-09-01

A thermally insulated, rigid-volume gas pycnometer system has been developed. The pycnometer chambers have been machined from solid PVC cylinders. Two chambers confine dry high-purity helium at different pressures. A thick-walled design ensures minimal heat exchange with the surrounding environment and a constant volume system, while expansion takes place between the chambers. The internal energy of the gas is assumed constant over the expansion. The ideal gas law is used to estimate the volume of solid material sealed in one of the chambers. Temperature is monitored continuously and incorporated into the calculation of solid volume. Temperature variation between measurements is less than 0.1{degrees}C. The data are used to compute grain density for oven-dried Apache Leap tuff core samples. The measured volume of solid and the sample bulk volume are used to estimate porosity and bulk density. Intrinsic permeability was estimated from the porosity and measured pore surface area and is compared to in-situ measurements by the air permeability method. The gas pycnometer accommodates large core samples (0.25 m length x 0.11 m diameter) and can measure solid volume greater than 2.20 cm{sup 3} with less than 1% error.

Black hole enthalpy and an entropy inequality for the thermodynamic volume

International Nuclear Information System (INIS)

Cvetic, M.; Gibbons, G. W.; Kubiznak, D.; Pope, C. N.

2011-01-01

In a theory where the cosmological constant Λ or the gauge coupling constant g arises as the vacuum expectation value, its variation should be included in the first law of thermodynamics for black holes. This becomes dE=TdS+Ω i dJ i +Φ α dQ α +ΘdΛ, where E is now the enthalpy of the spacetime, and Θ, the thermodynamic conjugate of Λ, is proportional to an effective volume V=-(16πΘ/D-2)''inside the event horizon.'' Here we calculate Θ and V for a wide variety of D-dimensional charged rotating asymptotically anti-de Sitter (AdS) black hole spacetimes, using the first law or the Smarr relation. We compare our expressions with those obtained by implementing a suggestion of Kastor, Ray, and Traschen, involving Komar integrals and Killing potentials, which we construct from conformal Killing-Yano tensors. We conjecture that the volume V and the horizon area A satisfy the inequality R≡ ((D-1)V/A D-2 ) 1/(D-1) (A D-2 /A) 1/(D-2) ≥1, where A D-2 is the volume of the unit (D-2) sphere, and we show that this is obeyed for a wide variety of black holes, and saturated for Schwarzschild-AdS. Intriguingly, this inequality is the ''inverse'' of the isoperimetric inequality for a volume V in Euclidean (D-1) space bounded by a surface of area A, for which R≤1. Our conjectured reverse isoperimetric inequality can be interpreted as the statement that the entropy inside a horizon of a given ''volume''V is maximized for Schwarzschild-AdS. The thermodynamic definition of V requires a cosmological constant (or gauge coupling constant). However, except in seven dimensions, a smooth limit exists where Λ or g goes to zero, providing a definition of V even for asymptotically flat black holes.

Ice thickness measurements and volume estimates for glaciers in Norway

Science.gov (United States)

Andreassen, Liss M.; Huss, Matthias; Melvold, Kjetil; Elvehøy, Hallgeir; Winsvold, Solveig H.

2014-05-01

Whereas glacier areas in many mountain regions around the world now are well surveyed using optical satellite sensors and available in digital inventories, measurements of ice thickness are sparse in comparison and a global dataset does not exist. Since the 1980s ice thickness measurements have been carried out by ground penetrating radar on many glaciers in Norway, often as part of contract work for hydropower companies with the aim to calculate hydrological divides of ice caps. Measurements have been conducted on numerous glaciers, covering the largest ice caps as well as a few smaller mountain glaciers. However, so far no ice volume estimate for Norway has been derived from these measurements. Here, we give an overview of ice thickness measurements in Norway, and use a distributed model to interpolate and extrapolate the data to provide an ice volume estimate of all glaciers in Norway. We also compare the results to various volume-area/thickness-scaling approaches using values from the literature as well as scaling constants we obtained from ice thickness measurements in Norway. Glacier outlines from a Landsat-derived inventory from 1999-2006 together with a national digital elevation model were used as input data for the ice volume calculations. The inventory covers all glaciers in mainland Norway and consists of 2534 glaciers (3143 glacier units) covering an area of 2692 km2 ± 81 km2. To calculate the ice thickness distribution of glaciers in Norway we used a distributed model which estimates surface mass balance distribution, calculates the volumetric balance flux and converts it into thickness using the flow law for ice. We calibrated this model with ice thickness data for Norway, mainly by adjusting the mass balance gradient. Model results generally agree well with the measured values, however, larger deviations were found for some glaciers. The total ice volume of Norway was estimated to be 275 km3 ± 30 km3. From the ice thickness data set we selected

Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

Science.gov (United States)

Gordon, Sanford; Mcbride, Bonnie J.

1994-01-01

This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

A stable algorithm for calculating phase equilibria with capillarity at specified moles, volume and temperature using a dynamic model

KAUST Repository

Kou, Jisheng

2017-09-30

Capillary pressure can significantly affect the phase properties and flow of liquid-gas fluids in porous media, and thus, the phase equilibrium calculation incorporating capillary pressure is crucial to simulate such problems accurately. Recently, the phase equilibrium calculation at specified moles, volume and temperature (NVT-flash) becomes an attractive issue. In this paper, capillarity is incorporated into the phase equilibrium calculation at specified moles, volume and temperature. A dynamical model for such problem is developed for the first time by using the laws of thermodynamics and Onsager\\'s reciprocal principle. This model consists of the evolutionary equations for moles and volume, and it can characterize the evolutionary process from a non-equilibrium state to an equilibrium state in the presence of capillarity effect at specified moles, volume and temperature. The phase equilibrium equations are naturally derived. To simulate the proposed dynamical model efficiently, we adopt the convex-concave splitting of the total Helmholtz energy, and propose a thermodynamically stable numerical algorithm, which is proved to preserve the second law of thermodynamics at the discrete level. Using the thermodynamical relations, we derive a phase stability condition with capillarity effect at specified moles, volume and temperature. Moreover, we propose a stable numerical algorithm for the phase stability testing, which can provide the feasible initial conditions. The performance of the proposed methods in predicting phase properties under capillarity effect is demonstrated on various cases of pure substance and mixture systems.

Migros-3: a code for the generation of group constants for reactor calculations from neutron nuclear data in KEDAK format

International Nuclear Information System (INIS)

Broeders, I.; Krieg, B.

1977-01-01

The code MIGROS-3 was developed from MIGROS-2. The main advantage of MIGROS-3 is its compatibility with the new conventions of the latest version of the Karlsruhe nuclear data library, KEDAK-3. Moreover, to some extent refined physical models were used and numerical methods were improved. MIGROS-3 allows the calculation of microscopic group cross sections of the ABBN type from isotopic neutron data given in KEDAK-format. All group constants, necessary for diffusion-, consistent P 1 - and Ssub(N)-calculations can be generated. Anisotropy of elastic scattering can be taken into account up to P 5 . A description of the code and the underlying theory is given. The input and output description, a sample problem and the program lists are provided. (orig.) [de

Calculation of Smith-Purcell radiation from a volume strip grating

International Nuclear Information System (INIS)

Kube, G.

2005-01-01

Smith-Purcell radiation is generated by a charged particle beam passing close to the surface of a diffraction grating. Experimental investigations show a strong dependency of the emitted radiation intensity on the form of the grating profile. This influence is expressed by the radiation factor which is a measure of the grating efficiency, in close analogy to reflection coefficients of optical grating theories. The radiation factor depends on beam energy and observation geometry. Up to now calculations for radiation factors exist for lamellar, sinusoidal and echelette-type grating profiles. In this paper, calculations of Smith-Purcell radiation factors for volume strip gratings which are separated by vacuum gaps are presented. They are based on the modal expansion method and restricted to perfectly conducting grating surfaces and to electron trajectories perpendicular to the grating grooves. An infinite system of coupled linear algebraic equations for the scattered and the transmitted wave amplitudes is derived by imposing the continuity condition at the open end of the grooves, and by the boundary conditions at the remaining part of the interface. Numerical results are presented and discussed in view of using Smith-Purcell radiation for particle beam diagnostic purposes

Computing the Gromov hyperbolicity constant of a discrete metric space

KAUST Repository

Ismail, Anas

2012-07-01

Although it was invented by Mikhail Gromov, in 1987, to describe some family of groups[1], the notion of Gromov hyperbolicity has many applications and interpretations in different fields. It has applications in Biology, Networking, Graph Theory, and many other areas of research. The Gromov hyperbolicity constant of several families of graphs and geometric spaces has been determined. However, so far, the only known algorithm for calculating the Gromov hyperbolicity constant δ of a discrete metric space is the brute force algorithm with running time O (n4) using the four-point condition. In this thesis, we first introduce an approximation algorithm which calculates a O (log n)-approximation of the hyperbolicity constant δ, based on a layering approach, in time O(n2), where n is the number of points in the metric space. We also calculate the fixed base point hyperbolicity constant δr for a fixed point r using a (max, min)−matrix multiplication algorithm by Duan in time O(n2.688)[2]. We use this result to present a 2-approximation algorithm for calculating the hyper-bolicity constant in time O(n2.688). We also provide an exact algorithm to compute the hyperbolicity constant δ in time O(n3.688) for a discrete metric space. We then present some partial results we obtained for designing some approximation algorithms to compute the hyperbolicity constant δ.

CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.

Science.gov (United States)

Aguirre-Valderrama, Alonso; Dobado, José A

2008-12-01

Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3J(H,H)) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3J(H,H) values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.

On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants

DEFF Research Database (Denmark)

Faber, Rasmus; Sauer, Stephan P. A.

2018-01-01

The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms and nine contain double or triple bonds. Results obtained...

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

International Nuclear Information System (INIS)

Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V

2010-01-01

We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol -1 for a test set of 120 organic molecules). (fast track communication)

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

Science.gov (United States)

Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V

2010-12-15

We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).

Note: Determination of torsional spring constant of atomic force microscopy cantilevers: Combining normal spring constant and classical beam theory

DEFF Research Database (Denmark)

Álvarez-Asencio, R.; Thormann, Esben; Rutland, M.W.

2013-01-01

A technique has been developed for the calculation of torsional spring constants for AFM cantilevers based on the combination of the normal spring constant and plate/beam theory. It is easy to apply and allow the determination of torsional constants for stiff cantilevers where the thermal power s...... spectrum is difficult to obtain due to the high resonance frequency and low signal/noise ratio. The applicability is shown to be general and this simple approach can thus be used to obtain torsional constants for any beam shaped cantilever. © 2013 AIP Publishing LLC....

Diffusion constant in hot and dense hadronic matter. A hadro-molecular-dynamic calculation

International Nuclear Information System (INIS)

Sasaki, N.; Miyamura, O.; Muroya, S.; Nonaka, C.

2002-01-01

We evaluate baryon/charge diffusion constant of dense and hot hadronic matter based on the molecular dynamical method by using a hadronic collision generator which describes nuclear collisions at energies 10 1-2 GeV/A and satisfies detailed balance at low temperatures (T ≤ 200 MeV). For the hot and dense hadronic matter of the temperature range, T = 100 - 200 MeV and baryon number density, n B =0.16 fm -3 - 0.32 fm -3 , charge diffusion constant D gradually increases from 0.5 fmc to 2 fmc with temperature and is almost independent of baryon number density. Based on the obtained diffusion constant we make simple discussions on the diffusion of charge fluctuation in ultrarelativistic nuclear collisions. (author)

Comparative analysis of the heat transfer rates in constant (CAV) and variable (VAV) volumes type multi zone acclimation system operating in hot and humid climate; Analise comparativa das taxas transferencia de calor em sistemas de climatizacao do tipo volume de ar constante (CAV) e volume de ar variavel (VAV) multizona operando em clima quente e umido

Energy Technology Data Exchange (ETDEWEB)

Santos, Cesar A.G.; Correa, Jorge E. [Para Univ., Belem (Brazil). Centro Tecnologico. Dept. de Engenharia Mecanica]. E-mails: gsantos@ufpa.br; jecorrea@amazon.com.br

2000-07-01

This work performs a comparative analysis among the constant and variable air volume multi zones acclimation systems, used for provide the thermal comfort in buildings. The work used the simulation HVAC2KIT computer program. The results of sensible and latent heats transfer rates on the cooling and dehumidification, inflating fan capacity, and heat transfer on the final heating condenser were obtained and analysed for the climate conditions of the Brazilian city of Belem from Para State, presenting hot and humid climate during all the year.

Full four-component relativistic calculations of the one-bond 77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides.

Science.gov (United States)

Rusakov, Yury Yu; Rusakova, Irina L; Krivdin, Leonid B

2014-05-01

Four-component relativistic calculations of (77)Se-(13)C spin-spin coupling constants have been performed in the series of selenium heterocycles and their parent open-chain selenides. It has been found that relativistic effects play an essential role in the selenium-carbon coupling mechanism and could result in a contribution of as much as 15-25% of the total values of the one-bond selenium-carbon spin-spin coupling constants. In the overall contribution of the relativistic effects to the total values of (1)J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin-orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second-order polarization propagator approach (CC2) with the four-component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of (1)J(Se,C). Solvent effects in the values of (1)J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2-78.4) are next to negligible decreasing negative (1)J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of (77)Se-(13)C spin-spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1-0.2-Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd.

Universe of constant

Science.gov (United States)

Yongquan, Han

2016-10-01

The ideal gas state equation is not applicable to ordinary gas, it should be applied to the Electromagnetic ``gas'' that is applied to the radiation, the radiation should be the ultimate state of matter changes or initial state, the universe is filled with radiation. That is, the ideal gas equation of state is suitable for the Singular point and the universe. Maybe someone consider that, there is no vessel can accommodate radiation, it is because the Ordinary container is too small to accommodate, if the radius of your container is the distance that Light through an hour, would you still think it can't accommodates radiation? Modern scientific determinate that the radius of the universe now is about 1027 m, assuming that the universe is a sphere whose volume is approximately: V = 4.19 × 1081 cubic meters, the temperature radiation of the universe (cosmic microwave background radiation temperature of the universe, should be the closest the average temperature of the universe) T = 3.15k, radiation pressure P = 5 × 10-6 N / m 2, according to the law of ideal gas state equation, PV / T = constant = 6 × 1075, the value of this constant is the universe, The singular point should also equal to the constant Author: hanyongquan

Dose rate constants for new dose quantities

International Nuclear Information System (INIS)

Tschurlovits, M.; Daverda, G.; Leitner, A.

1992-01-01

Conceptual changes and new quantities made is necessary to reassess dose rate quantities. Calculations of the dose rate constant were done for air kerma, ambient dose equivalent and directional dose equivalent. The number of radionuclides is more than 200. The threshold energy is selected as 20 keV for the dose equivalent constants. The dose rate constant for the photon equivalent dose as used mainly in German speaking countries as a temporary quantity is also included. (Author)

Calcul statistique du volume des blocs matriciels d'un gisement fissuré The Statistical Computing of Matrix Block Volume in a Fissured Reservoir

Directory of Open Access Journals (Sweden)

Guez F.

2006-11-01

Full Text Available La recherche des conditions optimales d'exploitation d'un gisement fissuré repose sur une bonne description de la fissuration. En conséquence il est nécessaire de définir les dimensions et volumes des blocs matriciels en chaque point d'une structure. Or la géométrie du milieu (juxtaposition et formes des blocs est généralement trop complexe pour se prêter au calcul. Aussi, dans une précédente communication, avons-nous dû tourner cette difficulté par un raisonnement sur des moyennes (pendages, azimuts, espacement des fissures qui nous a conduits à un ordre de grandeur des volumes. Cependant un volume moyen ne peut pas rendre compte d'une loi de répartition des volumes des blocs. Or c'est cette répartition qui conditionne le choix d'une ou plusieurs méthodes successives de récupération. Aussi présentons-nous ici une méthode originale de calcul statistique de la loi de distribution des volumes des blocs matriciels, applicable en tout point d'un gisement. La part de gisement concernée par les blocs de volume donné en est déduite. La connaissance générale du phénomène de la fracturation sert de base au modèle. Les observations de subsurface sur la fracturation du gisement en fournissent les données (histogramme d'orientation et d'espacement des fissures.Une application au gisement d'Eschau (Alsace, France est rapportée ici pour illustrer la méthode. The search for optimum production conditions for a fissured reservoir depends on having a good description of the fissure pattern. Hence the sizes and volumes of the matrix blocks must be defined at all points in a structure. However, the geometry of the medium (juxtaposition and shapes of blocks in usually too complex for such computation. This is why, in a previous paper, we got around this problem by reasoning on the bases of averages (clips, azimuths, fissure spacing, and thot led us to an order of magnitude of the volumes. Yet a mean volume cannot be used to explain

W-320 waste retrieval sluicing system transfer line flushing volume and frequency calculation

International Nuclear Information System (INIS)

Bailey, J.W.

1997-01-01

The calculations contained in this analysis document establish the technical basis for the volume, frequency, and flushing fluid to be utilized for routine Waste Retrieval Sluicing System (WRSS) process line flushes. The WRSS was installed by Project W-320, Tank 241-C-106 Sluicing. The double contained pipelines being flushed have 4 inch stainless steel primary pipes. The flushes are intended to prevent hydrogen buildup in the transfer lines and to provide ALARA conditions for maintenance personnel

A new approach for calculation of volume confined by ECR surface and its area in ECR ion source

International Nuclear Information System (INIS)

Filippov, A.V.

2007-01-01

The volume confined by the resonance surface and its area are important parameters of the balance equations model for calculation of ion charge-state distribution (CSD) in the electron-cyclotron resonance (ECR) ion source. A new approach for calculation of these parameters is given. This approach allows one to reduce the number of parameters in the balance equations model

CT- and MRI-based volumetry of resected liver specimen: Comparison to intraoperative volume and weight measurements and calculation of conversion factors

International Nuclear Information System (INIS)

Karlo, C.; Reiner, C.S.; Stolzmann, P.; Breitenstein, S.; Marincek, B.; Weishaupt, D.; Frauenfelder, T.

2010-01-01

Objective: To compare virtual volume to intraoperative volume and weight measurements of resected liver specimen and calculate appropriate conversion factors to reach better correlation. Methods: Preoperative (CT-group, n = 30; MRI-group, n = 30) and postoperative MRI (n = 60) imaging was performed in 60 patients undergoing partial liver resection. Intraoperative volume and weight of the resected liver specimen was measured. Virtual volume measurements were performed by two readers (R1,R2) using dedicated software. Conversion factors were calculated. Results: Mean intraoperative resection weight/volume: CT: 855 g/852 mL; MRI: 872 g/860 mL. Virtual resection volume: CT: 960 mL(R1), 982 mL(R2); MRI: 1112 mL(R1), 1115 mL(R2). Strong positive correlation for both readers between intraoperative and virtual measurements, mean of both readers: CT: R = 0.88(volume), R = 0.89(weight); MRI: R = 0.95(volume), R = 0.92(weight). Conversion factors: 0.85(CT), 0.78(MRI). Conclusion: CT- or MRI-based volumetry of resected liver specimen is accurate and recommended for preoperative planning. A conversion of the result is necessary to improve intraoperative and virtual measurement correlation. We found 0.85 for CT- and 0.78 for MRI-based volumetry the most appropriate conversion factors.

A study of group constant generation method in fast reactor analysis

International Nuclear Information System (INIS)

Takano, Hideki

1983-05-01

The methods of generating group constants have been studied to predict accurately the nuclear characteristics of fast reactors. In resonance energy region, the accuracy of the group constants was investigated, which were calculated by the approximate weighting spectrum used for a conventional standards group constant set such as ABBN. It was shown that the basic assumption of constant collision density for group constant calculation was not always satisfactory. Moreover, a multilevel formula was derived without losing the useful characteristics of the Breit-Wigner single level formula. Using this formula, the interference effect between resonances was examined. In addition, the mutual interference between different resonant nuclides was calculated. The cause of a systematic dependence of effective multiplication factors on U-238 concentration ratio was studied, and the cross section adjustment was performed. In the unresolved resonance region, the average resonance parameters were searched. As a result, the JFS-2 set was generated, and several studies were performed to advance the concept of the group constant set JFS-2. (Kako, I.)

RNA structure and scalar coupling constants

Energy Technology Data Exchange (ETDEWEB)

Tinoco, I. Jr.; Cai, Z.; Hines, J.V.; Landry, S.M.; SantaLucia, J. Jr.; Shen, L.X.; Varani, G. [Univ. of California, Berkeley, CA (United States)

1994-12-01

Signs and magnitudes of scalar coupling constants-spin-spin splittings-comprise a very large amount of data that can be used to establish the conformations of RNA molecules. Proton-proton and proton-phosphorus splittings have been used the most, but the availability of {sup 13}C-and {sup 15}N-labeled molecules allow many more coupling constants to be used for determining conformation. We will systematically consider the torsion angles that characterize a nucleotide unit and the coupling constants that depend on the values of these torsion angles. Karplus-type equations have been established relating many three-bond coupling constants to torsion angles. However, one- and two-bond coupling constants can also depend on conformation. Serianni and coworkers measured carbon-proton coupling constants in ribonucleosides and have calculated their values as a function of conformation. The signs of two-bond coupling can be very useful because it is easier to measure a sign than an accurate magnitude.

FORTRAN routines for calculating water thermodynamic properties for use in transient thermal-hydraulics codes

International Nuclear Information System (INIS)

Green, C.

1979-12-01

A set of FORTRAN subroutines is described for calculating water thermodynamic properties. These were written for use in a transient thermal-hydraulics program, where speed of execution is paramount. The choice of which subroutines to optimise depends on the primary variables in the thermal-hydraulics code. In this particular case the subroutine which has been optimised is the one which calculates pressure and specific enthalpy given the specific volume and the specific internal energy. Another two subroutines are described which complete a self-consistent set. These calculate the specific volume and the temperature given the pressure and the specific enthalpy, and the specific enthalpy and the specific volume given the pressure and the temperature (or the quality). The accuracy is high near the saturation lines, typically less than 1% relative error, and decreases as the fluid becomes more subcooled in the liquid region or more superheated in the steam region. This behaviour is inherent in the method which uses quantities defined on the saturation lines and assumes that certain derivatives are constant for excursions away from these saturation lines. The accuracy and speed of the subroutines are discussed in detail in this report. (author)

Finite volume for three-flavour Partially Quenched Chiral Perturbation Theory through NNLO in the meson sector

International Nuclear Information System (INIS)

Bijnens, Johan; Rössler, Thomas

2015-01-01

We present a calculation of the finite volume corrections to meson masses and decay constants in three flavour Partially Quenched Chiral Perturbation Theory (PQChPT) through two-loop order in the chiral expansion for the flavour-charged (or off-diagonal) pseudoscalar mesons. The analytical results are obtained for three sea quark flavours with one, two or three different masses. We reproduce the known infinite volume results and the finite volume results in the unquenched case. The calculation has been performed using the supersymmetric formulation of PQChPT as well as with a quark flow technique. Partial analytical results can be found in the appendices. Some examples of cases relevant to lattice QCD are studied numerically. Numerical programs for all results are available as part of the CHIRON package.

Finite volume for three-flavour Partially Quenched Chiral Perturbation Theory through NNLO in the meson sector

Energy Technology Data Exchange (ETDEWEB)

Bijnens, Johan; Rössler, Thomas [Department of Astronomy and Theoretical Physics, Lund University,Sölvegatan 14A, SE 223-62 Lund (Sweden)

2015-11-16

We present a calculation of the finite volume corrections to meson masses and decay constants in three flavour Partially Quenched Chiral Perturbation Theory (PQChPT) through two-loop order in the chiral expansion for the flavour-charged (or off-diagonal) pseudoscalar mesons. The analytical results are obtained for three sea quark flavours with one, two or three different masses. We reproduce the known infinite volume results and the finite volume results in the unquenched case. The calculation has been performed using the supersymmetric formulation of PQChPT as well as with a quark flow technique. Partial analytical results can be found in the appendices. Some examples of cases relevant to lattice QCD are studied numerically. Numerical programs for all results are available as part of the CHIRON package.

A stringy nature needs just two constants

International Nuclear Information System (INIS)

Veneziano, G.

1986-01-01

Dual string theories of everything, being purely geometrical, contain only two fundamental constants: c, for relativistic invariance, and a length lambda, for quantization. Planck's and Newton's constants appear only through Planck's length, a ''calculable'' fraction of lambda. Only the existence of a light sector breaks a ''reciprocity'' principle and unification at lambda, which is also the theory's cut-off

New conformity indices based on the calculation of distances between the target volume and the volume of reference isodose

Science.gov (United States)

Park, J M; Park, S-Y; Ye, S-J; Kim, J H; Carlson, J

2014-01-01

Objective: To present conformity indices (CIs) based on the distance differences between the target volume (TV) and the volume of reference isodose (VRI). Methods: The points on the three-dimensional surfaces of the TV and the VRI were generated. Then, the averaged distances between the points on the TV and the VRI were calculated (CIdistance). The performance of the presented CIs were evaluated by analysing six situations, which were a perfect match, an expansion and a reduction of the distance from the centroid to the VRI compared with the distance from the centroid to the TV by 10%, a lateral shift of the VRI by 3 cm, a rotation of the VRI by 45° and a spherical-shaped VRI having the same volume as the TV. The presented CIs were applied to the clinical prostate and head and neck (H&N) plans. Results: For the perfect match, CIdistance was 0 with 0 as the standard deviation (SD). When expanding and reducing, CIdistance was 10 and −10 with SDs 11. The average value of the CIdistance in the prostate and H&N plans was 0.13 ± 7.44 and 6.04 ± 23.27, respectively. Conclusion: The performance of the CIdistance was equal or better than those of the conventional CIs. Advances in knowledge: The evaluation of target conformity by the distances between the surface of the TV and the VRI could be more accurate than evaluation with volume information. PMID:25225915

First Principles Analysis of Convection in the Earth's Mantle, Eustatic Sea Level and Earth Volume

Science.gov (United States)

Kinsland, G. L.

2011-12-01

Steady state convection (convection whereby heat leaving the mantle at the top is equal to the heat entering the mantle across the core mantle boundary and that created within the mantle) of the Earth's mantle is, to a very good approximation, both a constant mass and constant volume process. Mass or volume which moves to one place; e.g., an oceanic ridge; must be accompanied by mass or volume removed from another place. The location of removal, whether from underneath of an ocean or a continent, determines the relationship between oceanic ridge volume and eustatic sea level. If all of the volume entering a ridge were to come from under an oceanic basin then the size of the ridge would not affect eustatic sea level as it would be compensated by a lowering of the sea floor elsewhere. If the volume comes from under a continent then the hypsometry of the continent becomes important. Thus, eustatic sea level is not simply related to convection rate and oceanic ridge volume as posited by Hays and Pitman(1973). Non-steady state convection is still a constant mass process but is not a constant volume process. The mantle experiences a net gain of heat, warms and expands during periods of relatively slow convection (that being convection rate which is less than that necessary to transport incoming and internally created heat to the surface). Conversely, the mantle has a net loss of heat, cools and contracts during periods of relatively rapid convection. The Earth itself expands and contracts as the mantle does. During rapid convection more volume is delivered from the interior of the mantle to the Earth's ridge system than during slow convection. The integral of the difference of ridge system volume between fast and slow convection over a fast-slow convection cycle is a measure of the difference in volume of the mantle over a cycle. The magnitude of the Earth's volume expansion and contraction as calculated from published values for the volume of ocean ridges and is about

An energy stable evolution method for simulating two-phase equilibria of multi-component fluids at constant moles, volume and temperature

KAUST Repository

Kou, Jisheng

2016-02-25

In this paper, we propose an energy-stable evolution method for the calculation of the phase equilibria under given volume, temperature, and moles (VT-flash). An evolution model for describing the dynamics of two-phase fluid system is based on Fick’s law of diffusion for multi-component fluids and the Peng-Robinson equation of state. The mobility is obtained from diffusion coefficients by relating the gradient of chemical potential to the gradient of molar density. The evolution equation for moles of each component is derived using the discretization of diffusion equations, while the volume evolution equation is constructed based on the mechanical mechanism and the Peng-Robinson equation of state. It is proven that the proposed evolution system can well model the VT-flash problem, and moreover, it possesses the property of total energy decay. By using the Euler time scheme to discretize this evolution system, we develop an energy stable algorithm with an adaptive choice strategy of time steps, which allows us to calculate the suitable time step size to guarantee the physical properties of moles and volumes, including positivity, maximum limits, and correct definition of the Helmhotz free energy function. The proposed evolution method is also proven to be energy-stable under the proposed time step choice. Numerical examples are tested to demonstrate efficiency and robustness of the proposed method.

ALBEMO, a program for the calculation of the radiation transport in void volumes with reflecting walls

International Nuclear Information System (INIS)

Mueller, K.; Vossebrecker, H.

The Monte Carlo Program ALBEMO calculates the distribution of neutrons and gamma rays in void volumes which are bounded by reflecting walls with x, y, z coordinates. The program is based on the albedo method. The effect of significant simplifying assumptions is investigated. Comparisons with experiments show satisfying agreement

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide

DEFF Research Database (Denmark)

Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.

2012-01-01

In this paper we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the NMR indirect nuclear spin-spin coupling constant with respect to an external elec...

CODATA recommended values of the fundamental constants

International Nuclear Information System (INIS)

Mohr, Peter J.; Taylor, Barry N.

2000-01-01

A review is given of the latest Committee on Data for Science and Technology (CODATA) adjustment of the values of the fundamental constants. The new set of constants, referred to as the 1998 values, replaces the values recommended for international use by CODATA in 1986. The values of the constants, and particularly the Rydberg constant, are of relevance to the calculation of precise atomic spectra. The standard uncertainty (estimated standard deviation) of the new recommended value of the Rydberg constant, which is based on precision frequency metrology and a detailed analysis of the theory, is approximately 1/160 times the uncertainty of the 1986 value. The new set of recommended values as well as a searchable bibliographic database that gives citations to the relevant literature is available on the World Wide Web at physics.nist.gov/constants and physics.nist.gov/constantsbib, respectively

Revision of fast reactor group constant set JFS-3-J2

International Nuclear Information System (INIS)

Takano, Hideki; Kaneko, Kunio.

1989-10-01

To improve the fast reactor group constant set JFS-3-J2 to be applicable for high burnup reactor calculations, group constants for 155 fission product nuclides and the lumped group cross sections for four mother fission isotopes of U-235, U-238, Pu-239 and Pu-241 have been generated. Furthermore, the group constants for higher actinides such as Am and Cm have been produced on the basis of the JENDL-2 nuclear data, so as to be able to use for TRU-transmutation calculations. Benchmark test of this revised set has been performed by analysing the 21 fast critical experimental assemblies. Benchmark calculation system based on one-dimensional Sn-method has been developed to investigate the accuracy of one-dimensional diffusion calculations. Significant difference between the results obtained with the diffusion and transport calculations was observed for small cores and the assemblies with iron or nickel reflector. (author)

FOREWORD: International determination of the Avogadro constant International determination of the Avogadro constant

Science.gov (United States)

Massa, Enrico; Nicolaus, Arnold

2011-04-01

This issue of Metrologia collects papers about the results of an international research project aimed at the determination of the Avogadro constant, NA, by counting the atoms in a silicon crystal highly enriched with the isotope 28Si. Fifty years ago, Egidi [1] thought about realizing an atomic mass standard. In 1965, Bonse and Hart [2] operated the first x-ray interferometer, thus paving the way to the achievement of Egidi's dream, and soon Deslattes et al [3] completed the first counting of the atoms in a natural silicon crystal. The present project, outlined by Zosi [4] in 1983, began in 2004 by combining the experiences and capabilities of the BIPM, INRIM, IRMM, NIST, NPL, NMIA, NMIJ and PTB. The start signal, ratified by a memorandum of understanding, was a contract for the production of a silicon crystal highly enriched with 28Si. The enrichment process was undertaken by the Central Design Bureau of Machine Building in St Petersburg. Subsequently, a polycrystal was grown in the Institute of Chemistry of High-Purity Substances of the Russian Academy of Sciences in Nizhny Novgorod and a 28Si boule was grown and purified by the Leibniz-Institut für Kristallzüchtung in Berlin. Isotope enrichment made it possible to apply isotope dilution mass spectroscopy, to determine the Avogadro constant with unprecedented accuracy, and to fulfil Egidi's dream. To convey Egidi's 'fantasy' into practice, two 28Si kilogram prototypes shaped as quasi-perfect spheres were manufactured by the Australian Centre for Precision Optics; their isotopic composition, molar mass, mass, volume, density and lattice parameter were accurately determined and their surfaces were chemically and physically characterized at the atomic scale. The paper by Andreas et al reviews the work carried out; it collates all the findings and illustrates how Avogadro's constant was obtained. Impurity concentration and gradients in the enriched crystal were measured by infrared spectroscopy and taken into

Determination of constants of factorized pairing force from conservation laws

International Nuclear Information System (INIS)

Voronkov, Yu.P.; Mikhajlov, V.M.

1975-01-01

The constants of a factorized interaction in the particle-particle channel are evaluated on the basis of average field parameters and Cooper pairing. The relations between the constants of multipole particle-particle forces are derived for the spherical nuclei. The constants of the quadrupole pairing are obtained for deformed nuclei from the angular momentum conservation law. The calculated constants are compared with empiricalones

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

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1986-01-01

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

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

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1987-01-01

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

Calculation of the Dielectric Constant as a Function of Temperature Close to the Smectic A-Smectic B Transition in B5 Using the Mean Field Model

Directory of Open Access Journals (Sweden)

Hamit Yurtseven

2012-01-01

Full Text Available The temperature dependence of the static dielectric constant ( is calculated close to the smectic A-smectic B ( transition ( = 71.3°C for the liquid crystal compound B5. By expanding the free energy in terms of the order parameter in the mean field theory, the expression for the dielectric susceptibility (dielectric constant is derived and is fitted to the experimental data for which was obtained at the field strengths of 0 and 67 kV/cm from literature. Coefficients in the free energy expansion are determined from our fit for the transition of B5. Our results show that the observed behaviour of the dielectric constant close to the transition in B5 can be described satisfactorily by our mean field model.

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.

3-D volume rendering visualization for calculated distributions of diesel spray; Diesel funmu kyodo suchi keisan kekka no sanjigen volume rendering hyoji

Energy Technology Data Exchange (ETDEWEB)

Yoshizaki, T; Imanishi, H; Nishida, K; Yamashita, H; Hiroyasu, H; Kaneda, K [Hiroshima University, Hiroshima (Japan)

1997-10-01

Three dimensional visualization technique based on volume rendering method has been developed in order to translate calculated results of diesel combustion simulation into realistically spray and flame images. This paper presents an overview of diesel combustion model which has been developed at Hiroshima University, a description of the three dimensional visualization technique, and some examples of spray and flame image generated by this visualization technique. 8 refs., 8 figs., 1 tab.

Isothermal titration calorimetry in nanoliter droplets with subsecond time constants.

Science.gov (United States)

Lubbers, Brad; Baudenbacher, Franz

2011-10-15

We reduced the reaction volume in microfabricated suspended-membrane titration calorimeters to nanoliter droplets and improved the sensitivities to below a nanowatt with time constants of around 100 ms. The device performance was characterized using exothermic acid-base neutralizations and a detailed numerical model. The finite element based numerical model allowed us to determine the sensitivities within 1% and the temporal dynamics of the temperature rise in neutralization reactions as a function of droplet size. The model was used to determine the optimum calorimeter design (membrane size and thickness, junction area, and thermopile thickness) and sensitivities for sample volumes of 1 nL for silicon nitride and polymer membranes. We obtained a maximum sensitivity of 153 pW/(Hz)(1/2) for a 1 μm SiN membrane and 79 pW/(Hz)(1/2) for a 1 μm polymer membrane. The time constant of the calorimeter system was determined experimentally using a pulsed laser to increase the temperature of nanoliter sample volumes. For a 2.5 nanoliter sample volume, we experimentally determined a noise equivalent power of 500 pW/(Hz)(1/2) and a 1/e time constant of 110 ms for a modified commercially available infrared sensor with a thin-film thermopile. Furthermore, we demonstrated detection of 1.4 nJ reaction energies from injection of 25 pL of 1 mM HCl into a 2.5 nL droplet of 1 mM NaOH. © 2011 American Chemical Society

Calculation of the nuclear vertex constant for the virtual decay 6LI→α + d in the three- body model and its astrophysical application

International Nuclear Information System (INIS)

Blokhintsev, L.D.; Igamov, S.B.; Nishonov, MM; Yarmukhamedov, R; Kamimura, M.

2003-01-01

The d(α, γ) 6 Li reaction is one of the sources of 6 Li production in the Big-Bang nuclear synthesis. At present extremely large uncertainties exist on this prediction mainly due to the absence of reliable directly measured cross section (or astrophysical S-factor, S(E)) at astrophysical relevant energies E, including E=0. As far theoretical calculation of the S(E) that have rather large spread. On the other hand, the d(α, γ) 6 Li reaction is predominantly of peripheral character at extremely low energies. Therefore the calculated S(E) at extremely low energies is mainly determined by the nuclear vertex constant (NVC) (or respective asymptotic normalization constant (ANC)) for the virtual decay 6 Li→α + d. Taking into account this circumstance we develop a method of calculation of the NVC for the virtual decay 6 Li→α + d for the subsequent application of the calculated one to the direct radiative capture d(α, γ) 6 Li cross - section (or astrophysical S-factor) calculation at extremely low energies E, including E=0. The developed method is based on the three-body Faddeev approach which is applied for the α-d scattering by using different forms of the NN- and αN-potentials. As a result the values of NVC and respective ANC for 6 Li→α + d virtual decay are obtained using two forms both for NN- and for αN-potential. They are the separable potentials with Yamaguchi type form factor and Paris potential with PEST 16 form factor for the NN- potential and Yamaguchi type form factor and Sack-Biedenharn-Breit potential for the αN- potential. A noticeable sensitivity to used forms of the NN- and αN- potential occurs both for the calculated NVC (or ANC) and astrophysical S- factor S(E) of the direct radiative capture d(α, γ) 6 Li reaction at extremely low energies E (≤100 keV), including the value E=0. The calculated S(E) have been obtained using the information about the NVC values. The obtained values of NVC and S(E) are compared with those of obtained

Background Independent Open String Field Theory and Constant B-Field

OpenAIRE

Nemeschansky, D.; Yasnov, V.

2000-01-01

We calculate the background independent action for bosonic and supersymmetric open string field theory in a constant B-field. We also determine the tachyon effective action in the presence of constant B-field.

Volume comparison of radiofrequency ablation at 3- and 5-cm target volumes for four different radiofrequency generators: MR volumetry in an open 1-T MRI system versus macroscopic measurement.

Science.gov (United States)

Rathke, Hendrik; Hamm, Bernd; Guettler, Felix; Lohneis, Philipp; Stroux, Andrea; Suttmeyer, Britta; Jonczyk, Martin; Teichgräber, Ulf; de Bucourt, Maximilian

2015-12-01

In a patient, it is usually not macroscopically possible to estimate the non-viable volume induced by radiofrequency ablation (RFA) after the procedure. The purpose of this study was to use an ex vivo bovine liver model to perform magnetic resonance (MR) volumetry of the visible tissue signal change induced by RFA and to correlate the MR measurement with the actual macroscopic volume measured in the dissected specimens. Sixty-four liver specimens cut from 16 bovine livers were ablated under constant simulated, close physiological conditions with target volumes set to 14.14 ml (3-cm lesion) and 65.45 ml (5-cm lesion). Four commercially available radiofrequency (RF) systems were tested (n=16 for each system; n=8 for 3 cm and n=8 for 5 cm). A T1-weighted turbo spin echo (TSE) sequence with inversion recovery and a proton-density (PD)-weighted TSE sequence were acquired in a 1.0-T open magnetic resonance imaging (MRI) system. After manual dissection, actual macroscopic ablation diameters were measured and volumes calculated. MR volumetry was performed using a semiautomatic software tool. To validate the correctness and feasibility of the volume formula in macroscopic measurements, MR multiplanar reformation diameter measurements with subsequent volume calculation and semiautomatic MR volumes were correlated. Semiautomatic MR volumetry yielded smaller volumes than manual measurement after dissection, irrespective of RF system used, target lesion size, and MR sequence. For the 3-cm lesion, only 43.3% (T1) and 41.5% (PD) of the entire necrosis are detectable. For the 5-cm lesion, only 40.8% (T1) and 37.2% (PD) are visualized in MRI directly after intervention. The correlation between semiautomatic MR volumes and calculated MR volumes was 0.888 for the T1-weighted sequence and 0.875 for the PD sequence. After correlation of semiautomatic MR volumes and calculated MR volumes, it seems reasonable to use the respective volume formula for macroscopic volume calculation

Enhancement of flame development by microwave-assisted spark ignition in constant volume combustion chamber

KAUST Repository

Wolk, Benjamin

2013-07-01

The enhancement of laminar flame development using microwave-assisted spark ignition has been investigated for methane-air mixtures at a range of initial pressures and equivalence ratios in a 1.45. l constant volume combustion chamber. Microwave enhancement was evaluated on the basis of several parameters including flame development time (FDT) (time for 0-10% of total net heat release), flame rise time (FRT) (time for 10-90% of total net heat release), total net heat release, flame kernel growth rate, flame kernel size, and ignitability limit extension. Compared to a capacitive discharge spark, microwave-assisted spark ignition extended the lean and rich ignition limits at all pressures investigated (1.08-7.22. bar). The addition of microwaves to a capacitive discharge spark reduced FDT and increased the flame kernel size for all equivalence ratios tested and resulted in increases in the spatial flame speed for sufficiently lean flames. Flame enhancement is believed to be caused by (1) a non-thermal chemical kinetic enhancement from energy deposition to free electrons in the flame front and (2) induced flame wrinkling from excitation of flame (plasma) instability. The enhancement of flame development by microwaves diminishes as the initial pressure of the mixture increases, with negligible flame enhancement observed above 3. bar. © 2013 The Combustion Institute.

Utility of Quantitative 99mTc-MAA SPECT/CT for 90yttrium-Labelled Microsphere Treatment Planning: Calculating Vascularized Hepatic Volume and Dosimetric Approach

Science.gov (United States)

Garin, Etienne; Rolland, Yan; Lenoir, Laurence; Pracht, Marc; Mesbah, Habiba; Porée, Philippe; Laffont, Sophie; Clement, Bruno; Raoul, Jean-Luc; Boucher, Eveline

2011-01-01

Objectives. The aim of this study was to assess the effectiveness of SPECT/CT for volume measurements and to report a case illustrating the major impact of SPECT/CT in calculating the vascularized liver volume and dosimetry prior to injecting radiolabelled yttrium-90 microspheres (Therasphere). Materials and Methods. This was a phantom study, involving volume measurements carried out by two operators using SPECT and SPECT/CT images. The percentage of error for each method was calculated, and interobserver reproducibility was evaluated. A treatment using Therasphere was planned in a patient with three hepatic arteries, and the quantitative analysis of SPECT/CT for this patient is provided. Results. SPECT/CT volume measurements proved to be accurate (mean error Therasphere used. Conclusions. MAA SPECT/CT is accurate for vascularized liver volume measurements, providing a valuable contribution to the therapeutic planning of patients with complex hepatic vascularization. PMID:21822489

An initial abstraction and constant loss model, and methods for estimating unit hydrographs, peak streamflows, and flood volumes for urban basins in Missouri

Science.gov (United States)

Huizinga, Richard J.

2014-01-01

Streamflow data, basin characteristics, and rainfall data from 39 streamflow-gaging stations for urban areas in and adjacent to Missouri were used by the U.S. Geological Survey in cooperation with the Metropolitan Sewer District of St. Louis to develop an initial abstraction and constant loss model (a time-distributed basin-loss model) and a gamma unit hydrograph (GUH) for urban areas in Missouri. Study-specific methods to determine peak streamflow and flood volume for a given rainfall event also were developed.

Accurate and approximate thermal rate constants for polyatomic chemical reactions

International Nuclear Information System (INIS)

Nyman, Gunnar

2007-01-01

In favourable cases it is possible to calculate thermal rate constants for polyatomic reactions to high accuracy from first principles. Here, we discuss the use of flux correlation functions combined with the multi-configurational time-dependent Hartree (MCTDH) approach to efficiently calculate cumulative reaction probabilities and thermal rate constants for polyatomic chemical reactions. Three isotopic variants of the H 2 + CH 3 → CH 4 + H reaction are used to illustrate the theory. There is good agreement with experimental results although the experimental rates generally are larger than the calculated ones, which are believed to be at least as accurate as the experimental rates. Approximations allowing evaluation of the thermal rate constant above 400 K are treated. It is also noted that for the treated reactions, transition state theory (TST) gives accurate rate constants above 500 K. TST theory also gives accurate results for kinetic isotope effects in cases where the mass of the transfered atom is unchanged. Due to neglect of tunnelling, TST however fails below 400 K if the mass of the transferred atom changes between the isotopic reactions

Ballast system for maintaining constant pressure in a glove box

Science.gov (United States)

Shlichta, Paul J.

1989-09-01

A ballast system is disclosed for a glove box including a fixed platform on which is mounted an inflatable bag on top of which resides a cover and a weight. The variable gas volume of the inflatable bag communicates with that of the glove box via a valved tube. The weight and the gas volume are selected to maintain a relatively constant pressure in the glove box despite variations in the glove box volume while avoiding the use of complicated valving apparatus.

Calculation of binary phase diagrams between the actinide elements, rare earth elements, and transition metal elements

International Nuclear Information System (INIS)

Selle, J.E.

1992-01-01

Attempts were made to apply the Kaufman method of calculating binary phase diagrams to the calculation of binary phase diagrams between the rare earths, actinides, and the refractory transition metals. Difficulties were encountered in applying the method to the rare earths and actinides, and modifications were necessary to provide accurate representation of known diagrams. To calculate the interaction parameters for rare earth-rare earth diagrams, it was necessary to use the atomic volumes for each of the phases: liquid, body-centered cubic, hexagonal close-packed, and face-centered cubic. Determination of the atomic volumes of each of these phases for each element is discussed in detail. In some cases, empirical means were necessary. Results are presented on the calculation of rare earth-rare earth, rare earth-actinide, and actinide-actinide diagrams. For rare earth-refractory transition metal diagrams and actinide-refractory transition metal diagrams, empirical means were required to develop values for the enthalpy of vaporization for rare earth elements and values for the constant (C) required when intermediate phases are present. Results of using the values determined for each element are presented

Weak decay constants of light and heavy pseudoscalar mesons

Energy Technology Data Exchange (ETDEWEB)

Barik, N [Physics Department, Utkal Univ., Bhubaneswar (India); Kar, S; Dash, P C [Physics Dept., Prananath College, Khurda (India)

1997-05-01

We investigate the weak leptonic decays of light and heavy pseudoscalar mesons in a relativistic quark model of independent quarks. We perform a static calculation of the decay constant f{sub M} purely on grounds of simplicity. In order to minimize the possible uncertainty in the static calculation, we estimate the ratios of the decay constants which are found to be in good agreement, in the heavy flavor sector, with the predictions of other models available in the literature and existing experimental data. However, there is a noticeable discrepancy in the current prediction for pion decay constant which demonstrates the inherent limitations of the static approximation in the study of non-strange light mesons. (author). 25 refs., 1 fig., 3 tabs.

Quantum mechanical calculation of the adsorption of hydrogen isotopes on metallic nickel

International Nuclear Information System (INIS)

Zhu Zhenghe; Liu Youcheng; Wang Hongyan; Jiang Gang; Tan Mingliang

1998-01-01

The electronic ground state of NiH, NiD and NiT is derived to be 2 Σ + based on atomic and molecular reaction statics, then, energy E, heat capacity at constant volume C V and entropy S of these molecules have been calculated using QCISD/6-311G ** method. considering the characteristics of different motion types, the electronic and vibrational energy or entropy of molecule are assumed to be the corresponding values of their solid states. Then, it is easy to calculate ΔH degree, ΔS degree, ΔG degree and equilibrium pressure and examine the isotopic effect. The present method is somehow applicable to theoretical study on the storage-hydrogen materials

Stability constants for silicate adsorbed to ferrihydrite

DEFF Research Database (Denmark)

Hansen, Hans Christian Bruun; Wetche, T.P.; Raulund-Rasmussen, Karsten

1994-01-01

Intrinsic surface acidity constants (K(a1)intr, K(a2)intr) and surface complexation constant for adsorption of orthosilicate onto synthetic ferrihydrite (K(Si) for the complex = FeOSi(OH)3) have been determined from acid/base titrations in 0.001-0.1 m NaClO4 electrolytes and silicate adsorption...... experiments in 0.01 m NaNO3 electrolyte (pH 3-6). The surface equilibrium constants were calculated according to the two-layer model by Dzombak & Morel (1990). Near equilibrium between protons/hydroxyls in solution and the ferrihydrite surface was obtained within minutes while equilibration with silicate...

The low-energy effective theory of QCD at small quark masses in a finite volume

Energy Technology Data Exchange (ETDEWEB)

Lehner, Christoph

2010-01-15

At low energies the theory of quantum chromodynamics (QCD) can be described effectively in terms of the lightest particles of the theory, the pions. This approximation is valid for temperatures well below the mass difference of the pions to the next heavier particles. We study the low-energy effective theory at very small quark masses in a finite volume V. The corresponding perturbative expansion in 1/{radical}(V) is called {epsilon} expansion. At each order of this expansion a finite number of low-energy constants completely determine the effective theory. These low-energy constants are of great phenomenological importance. In the leading order of the {epsilon} expansion, called {epsilon} regime, the theory becomes zero-dimensional and is therefore described by random matrix theory (RMT). The dimensionless quantities of RMT are mapped to dimensionful quantities of the low-energy effective theory using the leading-order lowenergy constants {sigma} and F. In this way {sigma} and F can be obtained from lattice QCD simulations in the '' regime by a fit to RMT predictions. For typical volumes of state-of-the-art lattice QCD simulations, finite-volume corrections to the RMT prediction cannot be neglected. These corrections can be calculated in higher orders of the {epsilon} expansion. We calculate the finite-volume corrections to {sigma} and F at next-to-next-to-leading order in the {epsilon} expansion. We also discuss non-universal modifications of the theory due to the finite volume. These results are then applied to lattice QCD simulations, and we extract {sigma} and F from eigenvalue correlation functions of the Dirac operator. As a side result, we provide a proof of equivalence between the parametrization of the partially quenched low-energy effective theory without singlet particle and that of the super-Riemannian manifold used earlier in the literature. Furthermore, we calculate a special version of the massless sunset diagram at finite volume without

Selected articles translated from Jadernye Konstanty (Nuclear Constants) volume 1, 1996

International Nuclear Information System (INIS)

1997-08-01

This report contains selected articles translated from Jedernye Konstanty (Nuclear Constants). Eight papers are included and each one is separately indexed. Nuclear data libraries, Neutron Reactions, Low energy Photofission etc. are dealt with. Refs, figs, tabs

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)

A first-passage scheme for determination of overall rate constants for non-diffusion-limited suspensions

Science.gov (United States)

Lu, Shih-Yuan; Yen, Yi-Ming

2002-02-01

A first-passage scheme is devised to determine the overall rate constant of suspensions under the non-diffusion-limited condition. The original first-passage scheme developed for diffusion-limited processes is modified to account for the finite incorporation rate at the inclusion surface by using a concept of the nonzero survival probability of the diffusing entity at entity-inclusion encounters. This nonzero survival probability is obtained from solving a relevant boundary value problem. The new first-passage scheme is validated by an excellent agreement between overall rate constant results from the present development and from an accurate boundary collocation calculation for the three common spherical arrays [J. Chem. Phys. 109, 4985 (1998)], namely simple cubic, body-centered cubic, and face-centered cubic arrays, for a wide range of P and f. Here, P is a dimensionless quantity characterizing the relative rate of diffusion versus surface incorporation, and f is the volume fraction of the inclusion. The scheme is further applied to random spherical suspensions and to investigate the effect of inclusion coagulation on overall rate constants. It is found that randomness in inclusion arrangement tends to lower the overall rate constant for f up to the near close-packing value of the regular arrays because of the inclusion screening effect. This screening effect turns stronger for regular arrays when f is near and above the close-packing value of the regular arrays, and consequently the overall rate constant of the random array exceeds that of the regular array. Inclusion coagulation too induces the inclusion screening effect, and leads to lower overall rate constants.

Analysis of the high water wave volume for the Sava River near Zagreb

Science.gov (United States)

Trninic, Dusan

2010-05-01

The paper analyses volumes of the Sava River high water waves near Zagreb during the period: 1926-2008 (N = 83 years), which is needed for more efficient control of high and flood waters. The primary Sava flood control structures in the City of Zagreb are dikes built on both riverbanks, and the Odra Relief Canal with lateral spillway upstream from the City of Zagreb. Intensive morphological changes in the greater Sava area near Zagreb, and anthropological and climate variations and changes at the Sava catchment up to the Zagreb area require detailed analysis of the water wave characteristics. In one analysis, maximum annual volumes are calculated for high water waves with constant duration of: 10, 20, 30, 40, 50 and 60 days. Such calculations encompass total quantity of water (basic and surface runoff). The log Pearson III distribution is adapted for this series of maximum annual volumes. Based on the results obtained, the interrelations are established between the wave volume as function of duration and occurrence probability. In addition to the analysis of maximum volumes of constant duration, it is interesting to carry out the analyses of maximum volume in excess of the reference discharge since it is very important for the flood control. To determine the reference discharges, a discharge of specific duration is used from an average discharge duration curve. The adopted reference discharges have durations of 50, 40, 30, 20 and 10%. Like in the previous case, log Pearson III distribution is adapted to the maximum wave data series. For reference discharge Q = 604 m3/s (duration 10%), a linear trend is calculated of maximum annual volumes exceeding the reference discharge for the Sava near Zagreb during the analyzed period. The analysis results show a significant decrease trend. A similar analysis is carried out for the following three reference discharges: regular flood control measures at the Sava near Zagreb, which are proclaimed when the water level is 350 cm

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

A constant-volume rapid exhaust dilution system for motor vehicle particulate matter number and mass measurements.

Science.gov (United States)

Maricq, M Matti; Chase, Richard E; Xu, Ning; Podsiadlik, Diane H

2003-10-01

An improved version of the constant volume sampling (CVS) methodology that overcomes a number of obstacles that exist with the current CVS dilution tunnel system used in most diesel and gasoline vehicle emissions test facilities is presented. The key feature of the new sampling system is the introduction of dilution air immediately at the vehicle tailpipe. In the present implementation, this is done concentrically through a cylindrical air filter. Elimination of the transfer hose conventionally used to connect the tailpipe to the dilution tunnel significantly reduces the hydrocarbon and particulate matter (PM) storage release artifacts that can lead to wildly incorrect particle number counts and to erroneous filter-collected PM mass. It provides accurate representations of particle size distributions for diesel vehicles by avoiding the particle coagulation that occurs in the transfer hose. Furthermore, it removes the variable delay time that otherwise exists between the time that emissions exit the tailpipe and when they are detected in the dilution tunnel. The performance of the improved CVS system is examined with respect to diesel, gasoline, and compressed natural gas vehicles.

Usage of Geoprocessing Services in Precision Forestry for Wood Volume Calculation and Wind Risk Assessment

Directory of Open Access Journals (Sweden)

Tomáš Mikita

2015-01-01

Full Text Available This paper outlines the idea of a precision forestry tool for optimizing clearcut size and shape within the process of forest recovery and its publishing in the form of a web processing service for forest owners on the Internet. The designed tool titled COWRAS (Clearcut Optimization and Wind Risk Assessment is developed for optimization of clearcuts (their location, shape, size, and orientation with subsequent wind risk assessment. The tool primarily works with airborne LiDAR data previously processed to the form of a digital surface model (DSM and a digital elevation model (DEM. In the first step, the growing stock on the planned clearcut determined by its location and area in feature class is calculated (by the method of individual tree detection. Subsequently tree heights from canopy height model (CHM are extracted and then diameters at breast height (DBH and wood volume using the regressions are calculated. Information about wood volume of each tree in the clearcut is exported and summarized in a table. In the next step, all trees in the clearcut are removed and a new DSM without trees in the clearcut is generated. This canopy model subsequently serves as an input for evaluation of wind risk damage by the MAXTOPEX tool (Mikita et al., 2012. In the final raster, predisposition of uncovered forest stand edges (around the clearcut to wind risk is calculated based on this analysis. The entire tool works in the background of ArcGIS server as a spatial decision support system for foresters.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

Science.gov (United States)

Adam, Ahmad Y.; Yachmenev, Andrey; Yurchenko, Sergei N.; Jensen, Per

2015-12-01

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

Revised Calculated Volumes Of Individual Shield Volcanoes At The Young End Of The Hawaiian Ridge

Science.gov (United States)

Robinson, J. E.; Eakins, B. W.

2003-12-01

Recent, high-resolution multibeam bathymetry and a digital elevation model of the Hawaiian Islands allow us to recalculate Bargar and Jackson's [1974] volumes of coalesced volcanic edifices (Hawaii, Maui-Nui, Oahu, Kauai, and Niihau) and individual shield volcanoes at the young end of the Hawaiian Ridge, taking into account subsidence of the Pacific plate under the load of the volcanoes as modeled by Watts and ten Brink [1989]. Our volume for the Island of Hawaii (2.48 x105 km3) is twice the previous estimate (1.13 x105 km3), due primarily to crustal subsidence, which had not been accounted for in the earlier work. The volcanoes that make up the Hawaii edifice (Mahukona, Kohala, Mauna Kea, Hualalai, Mauna Loa, Kilauea, and Loihi) are generally considered to have formed within the past million years and our revised volume for Hawaii indicates that either magma-supply rates are greater than previously estimated (0.25 km3/yr as opposed to 0.1 km3/yr) or that Hawaii's volcanoes have erupted over a longer period of time (>1 million years). Our results also indicate that magma supply rates have increased dramatically to build the Hawaiian edifices: the average rate of the past 5 million years (0.096 km3/yr) is substantially greater than the overall average of the Hawaiian Ridge (0.018km3/yr) or Emperor Seamounts (0.012 km3/yr) as calculated by Bargar and Jackson, and that rates within the past million years are greater still (0.25 km3/yr). References: Bargar, K. E., and Jackson, E. D., 1974, Calculated volumes of individual shield volcanoes along the Hawaiian-Emperor Chain, Jour. Research U.S. Geol. Survey, Vol. 2, No. 5, p. 545-550. Watts, A. B., and ten Brink, U. S., 1989, Crustal structure, flexure, and subsidence history of the Hawaiian Islands, Jour. Geophys. Res., Vol. 94, No. B8, p. 10,473-10,500.

Computing the Gromov hyperbolicity constant of a discrete metric space

KAUST Repository

Ismail, Anas

2012-01-01

, and many other areas of research. The Gromov hyperbolicity constant of several families of graphs and geometric spaces has been determined. However, so far, the only known algorithm for calculating the Gromov hyperbolicity constant δ of a discrete metric

One-group constant libraries for nuclear equilibrium state

Energy Technology Data Exchange (ETDEWEB)

Mizutani, Akihiko; Sekimoto, Hiroshi [Tokyo Inst. of Tech. (Japan). Research Lab. for Nuclear Reactors

1997-03-01

One-group constant libraries for the nuclear equilibrium state were generated for both liquid sodium cooled MOX fuel type fast reactor and PWR type thermal reactor with Equilibrium Cell Iterative Calculation System (ECICS) using JENDL-3.2, -3, -2 and ENDF/B-VI nuclear data libraries. ECICS produced one-group constant sets for 129 heavy metal nuclides and 1238 fission products. (author)

Development of a methodology to generate materials constant for the FLARE-G computer code

International Nuclear Information System (INIS)

Martinez, A.S.; Rosier, C.J.; Schirru, R.; Silva, F.C. da; Thome Filho, Z.D.

1983-01-01

The methodology of calculation aiming to determine the parametrization constants of the multiplication factor and migration area is presented. These physical parameters are necessary in the solution of the diffusion equation with the nodal method, and they represent the adequated form of the macrogroup constants in the cell calculation. An automatic system was done to generate the parametrization constants. (E.G.) [pt

Technique for determination of the time constant for relay radioisotope instruments

International Nuclear Information System (INIS)

Gol'din, M.L.; Shestialtynov, V.K.

1981-01-01

A technique for calculating time constant of a gamma relay used in radio isotope automatics is suggested. It is shown that the time constant of a radioisotope relay device (RRD) mainly depends on parameters of the intergrating circuit ratemeter. Considering the ratemeter as a real communication channel with a limited transmission band, the equation for the active front duration at a ratemeter outlet when applying abrupt voltage to its inlet is obtained. From the complex transmission function of a ratemeter the upper boundary cyclic transmission frequency the substitution of which in the equation of the active front durationg ives the RRD time constant is determined. On the example of calculating the ratemeter for the GR-6 gamma relay a satisfactory coincidence of calculational results with the certificate data is shown [ru

The Energy Implications of Air-Side Fouling in Constant Air Volume HVAC Systems

Science.gov (United States)

Wilson, Eric J. H.

2011-12-01

This thesis examines the effect of air-side fouling on the energy consumption of constant air volume (CAV) heating, ventilating, and air conditioning (HVAC) systems in residential and small commercial buildings. There is a particular focus on evaluating the potential energy savings that may result from the remediation of such fouling from coils, filters, and other air system components. A computer model was constructed to simulate the behavior of a building and its duct system under various levels of fouling. The model was verified through laboratory and field testing and then used to run parametric simulations to examine the range of energy impacts for various climates and duct system characteristics. A sensitivity analysis was conducted to determine the impact of parameters like duct insulation, duct leakage, duct location, and duct design on savings potential. Duct system pressures, temperatures, and energy consumption for two houses were monitored for one month. The houses' duct systems, which were both in conditioned space, were given a full cleaning, and were then monitored for another month. The flow rates at the houses improved by 10% and 6%. The improvements were primarily due to installing a new filter, as both houses had only light coil fouling. The results indicate that there was negligible change in heating energy efficiency due to the system cleaning. The parametric simulation results are in agreement with the field experiment: for systems in all eight climates, with flowrates degraded by 20% or less, if ducts are located within the thermal zone, HVAC source energy savings from cleaning are negligible or even slightly negative. However, if ducts are outside the thermal zone, savings are in the 1 to 5% range. For systems with flowrates degraded by 40%, if ducts are within the thermal zone, savings from cleaning occurs only for air conditioning energy, up to 8% in climates like Miami, FL. If ducts are outside the thermal zone, savings occurs with both

Calculation of hyperfine structure constants of small molecules using ...

Indian Academy of Sciences (India)

SUDIP SASMALa, KAUSHIK TALUKDARb, MALAYA K NAYAKc, NAYANA VAVALa and. SOURAV PALb,∗ ... Abstract. The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular .... subscript c means only the connected terms exist in the contraction between HN ...

Self-consistent calculation of the coupling constant in the Gross-Pitaevskii equation

International Nuclear Information System (INIS)

Cherny, A.Yu.; Brand, J.

2004-01-01

A method is proposed for a self-consistent evaluation of the coupling constant in the Gross-Pitaevskii equation without involving a pseudopotential replacement. A renormalization of the coupling constant occurs due to medium effects and the trapping potential, e.g., in quasi-1D or quasi-2D systems. It is shown that a simplified version of the Hartree-Fock-Bogoliubov approximation leads to a variational problem for both the condensate and a two-body wave function describing the behavior of a pair of bosons in the Bose-Einstein condensate. The resulting coupled equations are free of unphysical divergences. Particular cases of this scheme that admit analytical estimations are considered and compared to the literature. In addition to the well-known cases of low-dimensional trapping, crossover regimes can be studied. The values of the kinetic, interaction, external, and release energies in low dimensions are also evaluated and contributions due to short-range correlations are found to be substantial

Calculations with spectroscopic accuracy for energies, transition rates, hyperfine interaction constants, and Landé gJ-factors in nitrogen-like Kr XXX

Science.gov (United States)

Wang, K.; Li, S.; Jönsson, P.; Fu, N.; Dang, W.; Guo, X. L.; Chen, C. Y.; Yan, J.; Chen, Z. B.; Si, R.

2017-01-01

Extensive self-consistent multi-configuration Dirac-Fock (MCDF) calculations and second-order many-body perturbation theory (MBPT) calculations are performed for the lowest 272 states belonging to the 2s22p3, 2s2p4, 2p5, 2s22p23l, and 2s2p33l (l=s, p, d) configurations of N-like Kr XXX. Complete and consistent data sets of level energies, wavelengths, line strengths, oscillator strengths, lifetimes, AJ, BJ hyperfine interaction constants, Landé gJ-factors, and electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), magnetic quadrupole (M2) transition rates among all these levels are given. The present MCDF and MBPT results are compared with each other and with other available experimental and theoretical results. The mean relative difference between our two sets of level energies is only about 0.003% for these 272 levels. The accuracy of the present calculations are high enough to facilitate identification of many observed spectral lines. These accurate data can be served as benchmark for other calculations and can be useful for fusion plasma research and astrophysical applications.

SACALCCYL, Calculates the average solid angle subtended by a volume; SACALC2B, Calculates the average solid angle for source-detector geometries

International Nuclear Information System (INIS)

Whitcher, Ralph

2007-01-01

1 - Description of program or function: SACALC2B calculates the average solid angle subtended by a rectangular or circular detector window to a coaxial or non-coaxial rectangular, circular or point source, including where the source and detector planes are not parallel. SACALC C YL calculates the average solid angle subtended by a cylinder to a rectangular or circular source, plane or thick, at any location and orientation. This is needed, for example, in calculating the intrinsic gamma efficiency of a detector such as a GM tube. The program also calculates the number of hits on the cylinder side and on each end, and the average path length through the detector volume (assuming no scattering or absorption). Point sources can be modelled by using a circular source of zero radius. NEA-1688/03: Documentation has been updated (January 2006). 2 - Methods: The program uses a Monte Carlo method to calculate average solid angle for source-detector geometries that are difficult to analyse by analytical methods. The values of solid angle are calculated to accuracies of typically better than 0.1%. The calculated values from the Monte Carlo method agree closely with those produced by polygon approximation and numerical integration by Gardner and Verghese, and others. 3 - Restrictions on the complexity of the problem: The program models a circular or rectangular detector in planes that are not necessarily coaxial, nor parallel. Point sources can be modelled by using a circular source of zero radius. The sources are assumed to be uniformly distributed. NEA-1688/04: In SACALC C YL, to avoid rounding errors, differences less than 1 E-12 are assumed to be zero

Volume Transport Stream Function Calculated from World Ocean Atlas 2013 (WOA13-VTSF) and Climatological Wind (NCEI Accession 0138646)

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The dataset consists of calculated annual and monthly mean ocean volume transport stream function on 1 degree resolution using the WOA13 (T, S) and corresponding...

Uranium Mill Tailings Remedial Action Project (UMTRAP), Slick Rock, Colorado, Revision 1. Volume 1, Calculations, Final design for construction

International Nuclear Information System (INIS)

1995-09-01

Volume one contains calculations for: embankment design--embankment material properties; Union Carbide site--bedrock contours; vicinity properties--origin of contamination; North Continent and Union Carbide sites contaminated materials--excavation quantities; and demolition debris--quantity estimate

Cosmological constant in the quantum multiverse

International Nuclear Information System (INIS)

Larsen, Grant; Nomura, Yasunori; Roberts, Hannes L. L.

2011-01-01

Recently, a new framework for describing the multiverse has been proposed which is based on the principles of quantum mechanics. The framework allows for well-defined predictions, both regarding global properties of the universe and outcomes of particular experiments, according to a single probability formula. This provides complete unification of the eternally inflating multiverse and many worlds in quantum mechanics. In this paper, we elucidate how cosmological parameters can be calculated in this framework, and study the probability distribution for the value of the cosmological constant. We consider both positive and negative values, and find that the observed value is consistent with the calculated distribution at an order of magnitude level. In particular, in contrast to the case of earlier measure proposals, our framework prefers a positive cosmological constant over a negative one. These results depend only moderately on how we model galaxy formation and life evolution therein.

Uranium Mill Tailings Remedial Action Project (UMTRAP), Slick Rock, Colorado, Revision 1, Volume 3. Calculations, Final design for construction

International Nuclear Information System (INIS)

1995-09-01

Volume three contains calculations for: site hydrology--rainfall intensity, duration, and frequency relations; site hydrology-- probable maximum precipitation; erosion protection--rock quality evaluation; erosion protection--embankment top and side slope; erosion protection--embankment toe apron; erosion protection-- gradations and layer thicknesses; Union Carbide site--temporary drainage ditch design; Union Carbide site--retention basin sediment volume; Union Carbide site--retention basin sizing; Burro Canyon site temporary drainage--temporary drainage facilities; and Union Carbide site temporary drainage--water balance

An adaptive-binning method for generating constant-uncertainty/constant-significance light curves with Fermi-LAT data

International Nuclear Information System (INIS)

Lott, B.; Escande, L.; Larsson, S.; Ballet, J.

2012-01-01

Here, we present a method enabling the creation of constant-uncertainty/constant-significance light curves with the data of the Fermi-Large Area Telescope (LAT). The adaptive-binning method enables more information to be encapsulated within the light curve than with the fixed-binning method. Although primarily developed for blazar studies, it can be applied to any sources. Furthermore, this method allows the starting and ending times of each interval to be calculated in a simple and quick way during a first step. The reported mean flux and spectral index (assuming the spectrum is a power-law distribution) in the interval are calculated via the standard LAT analysis during a second step. In the absence of major caveats associated with this method Monte-Carlo simulations have been established. We present the performance of this method in determining duty cycles as well as power-density spectra relative to the traditional fixed-binning method.

Charge dependence of the pion-nucleon coupling constant

Directory of Open Access Journals (Sweden)

V. A. Babenko

2015-07-01

Full Text Available On the basis of the Yukawa potential we study the pion-nucleon coupling constants for the neutral and charged pions assuming that nuclear forces at low energies are mainly determined by the exchange of virtual pions. We obtain the charged pseudovector pion-nucleon coupling constant f2π± = 0.0804(7 by making the use of experimental low-energy scattering parameters for the singlet pp- and np-scattering, and also by use of the neutral pseudovector pion-nucleon coupling constant f2π0 = 0.0749(7. Corresponding value of the charged pseudoscalar pion-nucleon coupling constant g2π0 / 4π = 14.55(13 is also determined. This calculated value of the charged pseudoscalar pion-nucleon coupling constant is in fully agreement with the experimental constant g2π0 / 4π = 14.52(26 obtained by the Uppsala Neutron Research Group. Our results show considerable charge splitting of the pion-nucleon coupling constant.

Universal relation between spectroscopic constants

Indian Academy of Sciences (India)

(3) The author has used eq. (6) of his paper to calculate De. This relation leads to a large deviation from the correct value depending upon the extent to which experimental values are known. Guided by this fact, in our work, we used experimentally observed De values to derive the relation between spectroscopic constants.

First principle calculations of alkali hydride electronic structures

International Nuclear Information System (INIS)

Novakovic, N; Radisavljevic, I; Colognesi, D; Ostojic, S; Ivanovic, N

2007-01-01

Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties

Dynamics of chest wall volume regulation during constant work rate exercise in patients with chronic obstructive pulmonary disease

Energy Technology Data Exchange (ETDEWEB)

Takara, L.S.; Cunha, T.M.; Barbosa, P.; Rodrigues, M.K.; Oliveira, M.F.; Nery, L.E. [Setor de Função Pulmonar e Fisiologia Clínica do Exercício, Disciplina de Pneumologia, Departamento de Medicina, Universidade Federal de São Paulo, São Paulo, SP (Brazil); Neder, J.A. [Setor de Função Pulmonar e Fisiologia Clínica do Exercício, Disciplina de Pneumologia, Departamento de Medicina, Universidade Federal de São Paulo, São Paulo, SP (Brazil); Division of Respiratory and Critical Care Medicine, Department of Medicine, Queen' s University, Kingston, ON (Canada)

2012-10-15

This study evaluated the dynamic behavior of total and compartmental chest wall volumes [(V{sub CW}) = rib cage (V{sub RC}) + abdomen (V{sub AB})] as measured breath-by-breath by optoelectronic plethysmography during constant-load exercise in patients with stable chronic obstructive pulmonary disease. Thirty males (GOLD stages II-III) underwent a cardiopulmonary exercise test to the limit of tolerance (Tlim) at 75% of peak work rate on an electronically braked cycle ergometer. Exercise-induced dynamic hyperinflation was considered to be present when end-expiratory (EE) V{sub CW} increased in relation to resting values. There was a noticeable heterogeneity in the patterns of V{sub CW} regulation as EEV{sub CW} increased non-linearly in 17/30 “hyperinflators” and decreased in 13/30 “non-hyperinflators” (P < 0.05). EEV{sub AB} decreased slightly in 8 of the “hyperinflators”, thereby reducing and slowing the rate of increase in end-inspiratory (EI) V{sub CW} (P < 0.05). In contrast, decreases in EEV{sub CW} in the “non-hyperinflators” were due to the combination of stable EEV{sub RC} with marked reductions in EEV{sub AB}. These patients showed lower EIV{sub CW} and end-exercise dyspnea scores but longer Tlim than their counterparts (P < 0.05). Dyspnea increased and Tlim decreased non-linearly with a faster rate of increase in EIV{sub CW} regardless of the presence or absence of dynamic hyperinflation (P < 0.001). However, no significant between-group differences were observed in metabolic, pulmonary gas exchange and cardiovascular responses to exercise. Chest wall volumes are continuously regulated during exercise in order to postpone (or even avoid) their migration to higher operating volumes in patients with COPD, a dynamic process that is strongly dependent on the behavior of the abdominal compartment.

Method of non-interacting thermodynamic calculation of binary phase diagrams containing p disordered phases with variable composition and q phases with constant composition at (p, q) ≤ 10

International Nuclear Information System (INIS)

Udovskij, A.L.; Karpushkin, V.N.; Nikishina, E.A.

1991-01-01

Method of non-interacting thermodynamic calculation of state diagram of binary systems contacting p disordered phases with variable composition and q phases with constant composition for (p, q) ≤ 10 case is developed. Determination of all possible solutions of phase equilibrium equations is realized in the method. Certain application examples of computer-realized method of T-x thermodynamic calculation using PC for Cr-W, Ni-W, Ni-Al, Ni-Re binary systems are given

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

Science.gov (United States)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

Microscopic theoretical study of frequency dependent dielectric constant of heavy fermion systems

Science.gov (United States)

Shadangi, Keshab Chandra; Rout, G. C.

2017-05-01

The dielectric polarization and the dielectric constant plays a vital role in the deciding the properties of the Heavy Fermion Systems. In the present communication we consider the periodic Anderson's Model which consists of conduction electron kinetic energy, localized f-electron kinetic energy and the hybridization between the conduction and localized electrons, besides the Coulomb correlation energy. We calculate dielectric polarization which involves two particle Green's functions which are calculated by using Zubarev's Green's function technique. Using the equations of motion of the fermion electron operators. Finally, the temperature and frequency dependent dielectric constant is calculated from the dielectric polarization function. The charge susceptibility and dielectric constant are computed numerically for different physical parameters like the position (Ef) of the f-electron level with respect to fermi level, the strength of the hybridization (V) between the conduction and localized f-electrons, Coulomb correlation potential temperature and optical phonon wave vector (q). The results will be discussed in a reference to the experimental observations of the dielectric constants.

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

Science.gov (United States)

Appelo, C. A. J.; Parkhurst, D. L.; Post, V. E. A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich-Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson-Kirkham-Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye-Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich-Rosenfeld equation were fitted by least-squares on measured solution densities. The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng-Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the

The Implementation of Cumulative Learning Theory in Calculating Triangular Prism and Tube Volumes

Science.gov (United States)

Muklis, M.; Abidin, C.; Pamungkas, M. D.; Masriyah

2018-01-01

This study aims at describing the application of cumulative learning theory in calculating the volume of a triangular prism and a tube as well as revealing the students’ responses toward the learning. The research method used was descriptive qualitative with elementary school students as the subjects of the research. Data obtained through observation, field notes, questionnaire, tests, and interviews. The results from the application of cumulative learning theory obtained positive students’ responses in following the learning and students’ learning outcomes was dominantly above the average. This showed that cumulative learning could be used as a reference to be implemented in learning, so as to improve the students’ achievement.

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.

Macro testing for group constant library TPLIB-95

International Nuclear Information System (INIS)

Yao Dong; Zeng Daogui; Liu Jingbo; Wang Yingming; Li Huiyun

1996-04-01

A macro test of the group constant library TPLIB-95 was introduced. The TPLIB-95 is an updated group constant library created by China Nuclear Data Center for LWR fuel assembly calculation program package TPFAP based on the JENDL-3.1 evaluation nuclear data library. The calculations and analyses were carried out by using five thermal reactor benchmark issues, a set of PWR zero-power critical experiments, the first cycle reactor core of 300 MW Qinshan NPP as well as the first cycle reactor core of 900 MW Daya Bay NPP. The calculation results for the thermal reactor benchmark issues showed that the maximum deviation between the calculated and measured values for spectrum indexes is large, like 6.7% for ρ 28 of BAPL-2. However, the maximum deviation for k eff is only 0.29% for TRX-2. The calculation results for zero-power critical experiments showed that the calculated value of k eff obtained by using TPLIB-95 is closer to the measured value compared with the one obtained by using the original library TPLIB. The agreement between the calculated and measured values for critical boron concentration in the first cycle reactor cores in Qinshan NPP and Daya Bay NPP is quite good. The maximum deviation for the critical boron concentration is only 15 x 10 -6 /L. (8 figs., 5 tabs.)

Arm Volumetry Versus Upper Extremity Lymphedema Index: Validity of Upper Extremity Lymphedema Index for Body-Type Corrected Arm Volume Evaluation.

Science.gov (United States)

Yamamoto, Nana; Yamamoto, Takumi; Hayashi, Nobuko; Hayashi, Akitatsu; Iida, Takuya; Koshima, Isao

2016-06-01

Volumetry, measurement of extremity volume, is a commonly used method for upper extremity lymphedema (UEL) evaluation. However, comparison between different patients with different physiques is difficult with volumetry, because body-type difference greatly affects arm volume. Seventy arms of 35 participants who had no history of arm edema or breast cancer were evaluated. Arm volume was calculated using a summed truncated cone model, and UEL index was calculated using circumferences and body mass index (BMI). Examinees' BMI was classified into 3 groups, namely, low BMI (BMI, 25 kg/m). Arm volume and UEL index were compared with corresponding BMI groups. Mean (SD) arm volume was 1090.9 (205.5) mL, and UEL index 96.9 (5.6). There were significant differences in arm volume between BMI groups [low BMI vs middle BMI vs high BMI, 945.2 (107.4) vs 1045.2 (87.5) vs 1443.1 (244.4) mL, P 0.5]. Arm volume significantly increased with increase of BMI, whereas UEL index stayed constant regardless of BMI. Upper extremity lymphedema index would allow better body-type corrected arm volume evaluation compared with arm volumetry.

Preoperative volume calculation of the hepatic venous draining areas with multi-detector row CT in adult living donor liver transplantation: impact on surgical procedure

International Nuclear Information System (INIS)

Frericks, Bernd B.J.; Kirchhoff, Timm D.; Shin, Hoen-Oh; Stamm, Georg; Merkesdal, Sonja; Abe, Takehiko; Galanski, Michael; Schenk, Andrea; Peitgen, Heinz-Otto; Klempnauer, Juergen; Nashan, Bjoern

2006-01-01

The purpose was to assess the volumes of the different hepatic territories and especially the drainage of the right paramedian sector in adult living donor liver transplantation (ALDLT). CT was performed in 40 potential donors of whom 28 underwent partial living donation. Data sets of all potential donors were postprocessed using dedicated software for segmentation, volumetric analysis and visualization of liver territories. During an initial period, volumes and shapes of liver parts were calculated based on the individual portal venous perfusion areas. After partial hepatic congestion occurring in three grafts, drainage territories with special regard to MHV tributaries from the right paramedian sector, and the IRHV were calculated additionally. Results were visualized three-dimensionally and compared to the intraoperative findings. Calculated graft volumes based on hepatic venous drainage and graft weights correlated significantly (r=0.86,P<0.001). Mean virtual graft volume was 930 ml and drained as follows: RHV: 680 ml, IRHV: 170 ml (n=11); segment 5 MHV tributaries: 100 ml (n=16); segment 8 MHV tributaries: 110 ml (n=20). When present, the mean aberrant venous drainage fraction of the right liver lobe was 28%. The evaluated protocol allowed a reliable calculation of the hepatic venous draining areas and led to a change in the hepatic venous reconstruction strategy at our institution. (orig.)

Uranium Mill Tailings Remedial Action Project (UMTRAP), Slick Rock, Colorado, Revision 1, Volume 4. Calculations, Final design for construction

International Nuclear Information System (INIS)

1995-09-01

Volume four contains calculations for: Borrow areas--site evaluation; temporary facilities--material quantities; embankment quantities--excavation and cover materials; Burro Canyon site excavation quantities--rippable and unrippable materials; site restoration--earthwork quantities and seeding; and bid schedule quantities and material balance

Evaluation of single crystal coefficients from mechanical and x-ray elastic constants of the polycrystal

International Nuclear Information System (INIS)

Hauk, V.; Kockelmann, H.

1979-01-01

Methods of calculation are developed for determination of single crystal elastic compliance or stiffness constants of cubic and hexagonal materials from mechanical and X-ray elastic constants of polycrystals. The calculations are applied to pure, cubic iron and hexagonal WC. There are no single crystal constants in the literature for WC, because no single crystals suitable for measurement are available. (orig.) [de

High temperature elastic constant measurements: application to plutonium; Mesure des constantes elastiques a haute temperature application au plutonium

Energy Technology Data Exchange (ETDEWEB)

Bouchet, J M [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

1969-03-01

We present an apparatus with which we have measured the Young's modulus and the Poisson's ratio of several compounds from the resonance frequency of cylinders in the temperature range 0 deg. C-700 deg. C. We especially studied the elastic constants of plutonium and measured for the first time to our knowledge the Young's modulus of Pu{sub {delta}} and Pu{sub {epsilon}}. E{sub {delta}} 360 deg. C = 1.6 10{sup 11} dy/cm{sup 2}; E{sub {epsilon}} 490 deg. C = 1.1 10{sup 11} dy/cm{sup 2}, {sigma}{sub {epsilon}} = 0.25 {+-} 0.03 Using our results, we have calculated the compressibility, the Debye temperature, the Grueneisen constant and the electronic specific heat of Pu{sub {epsilon}}. (author) [French] Nous decrivons un appareil qui permet de mesurer les constantes elastiques (module de Young et module de Poisson) jusqu'a 700 deg. C a partir des frequences de resonance de barreaux cylindriques. Nous avons plus specialement etudie le plutonium et determine pour la premiere fois a notre connaissance le module de Young des phases {delta} et {epsilon}: E{sub {delta}} 360 deg. C = 1.6 10{sup 11} dy/cm{sup 2}; E{sub {epsilon}} 490 deg. C = 1.1 10{sup 11} dy/cm{sup 2}, {sigma}{sub {epsilon}} = 0.25 {+-} 0.03 Nos mesures nous ont permis de calculer la compressibilite, la temperature de Debye, la constante de Gruneisen et la chaleur specifique electronique de Pu{sub {epsilon}}. (auteur)

Volume-based geometric modeling for radiation transport calculations

International Nuclear Information System (INIS)

Li, Z.; Williamson, J.F.

1992-01-01

Accurate theoretical characterization of radiation fields is a valuable tool in the design of complex systems, such as linac heads and intracavitary applicators, and for generation of basic dose calculation data that is inaccessible to experimental measurement. Both Monte Carlo and deterministic solutions to such problems require a system for accurately modeling complex 3-D geometries that supports ray tracing, point and segment classification, and 2-D graphical representation. Previous combinatorial approaches to solid modeling, which involve describing complex structures as set-theoretic combinations of simple objects, are limited in their ease of use and place unrealistic constraints on the geometric relations between objects such as excluding common boundaries. A new approach to volume-based solid modeling has been developed which is based upon topologically consistent definitions of boundary, interior, and exterior of a region. From these definitions, FORTRAN union, intersection, and difference routines have been developed that allow involuted and deeply nested structures to be described as set-theoretic combinations of ellipsoids, elliptic cylinders, prisms, cones, and planes that accommodate shared boundaries. Line segments between adjacent intersections on a trajectory are assigned to the appropriate region by a novel sorting algorithm that generalizes upon Siddon's approach. Two 2-D graphic display tools are developed to help the debugging of a given geometric model. In this paper, the mathematical basis of our system is described, it is contrasted to other approaches, and examples are discussed

Re-appraisal of the P, T-odd interaction constant Wd in YbF ...

Indian Academy of Sciences (India)

... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Pramana – Journal of Physics; Volume 73; Issue 3. Re-appraisal of the , -odd interaction constant d in YbF: Relativistic configuration interaction approach. Malaya K Nayak Rajat K Chaudhuri. Volume 73 Issue 3 September 2009 ...

General theory of the transverse dielectric constant of III-V semiconducting compounds

Science.gov (United States)

Kahen, K. B.; Leburton, J. P.

1985-01-01

A general model of the transverse dielectric constant of III-V compounds is developed using a hybrid method which combines the kp method with a nonlocal pseudopotential calculation. In this method the Brillouin zone is partitioned into three regions by expanding the energy bands and matrix elements about the F, X, and L symmetry points. The real and imaginary parts of the dielectric constant are calculated as a sum of the individual contributions of each region. By using this partition method, it is possible to get good insight into the dependence of the dielectric constant on the shape of the band structure.

Calculation of the Magnetic Fields of the Electric Power Line

Directory of Open Access Journals (Sweden)

Patsiuk V.

2016-12-01

Full Text Available The task of calculation of per unit length parameters of multi-conductor electrical overhead transmission lines has been treated in the paper. The calculation of distribution of electric and magnetic fields has been performed by means of the finite volume method for entire span of the line. The theoretical justification of the method for calculation the parameters of electromagnetic field taking into account the change of the vector of magnetic potential along the line has been given. The problems of electrostatic and magnetostatic for a single electric conductor and unlimited long conductor with current have been solved. For the inner and total inductivities of a single conductor under the current have been obtained relationships and drawn dependences. Dependence between the speeds of light and of electromagnetic wave’s propagation has been presented. Based on the characteristics of distribution of electric and magnetic fields of multi-conductor lines has been provided the method of calculation of the matrix of own and mutual capacitances and inductivities the calculated values of per unit length parameters of compact 110 kV electric line which is in concordance with one of basic physical constant – the speed of light.

Problems of experimental determination of mononuclear hydroxocomplexes stability constants

International Nuclear Information System (INIS)

Davydov, Yu. P.; Davydov, D. Yu.

2003-01-01

In order to determine the stability constants of hydroxocomplexes a methodical approach has been developed that involves the following steps: (1) Determination of pH and concentration intervals in which a metal is present only in a form of mononuclear hydroxocomplex in solution; (2) determination of initial form of hydrated cation and conditions under which it occurs in solution; (3) Determination of the forms of mononuclear hydroxocomplexes and their stability constants by at least two independent methods. This paper illustrates application of the above approach for Fe(III) hydroxocomplex stability constant determination. The hydrolysis with formation of mononuclear species was studied at lower iron concentration since a pH interval is wider in that case (pH 3+ (H 2 O) 6 in the interval of pH 1.0 - 1.5. Further increase of pH (higher than 1.5) leads to hydrolysis of Fe with formation of mononuclear hydroxocomplexes. The results of ion exchange and spectrophotometry experiments showed that in a pH interval 1.5- 3.0 Fe(III) form only one complex Fe(OH)2+. The stability constant of iron first hydroxocomplex has been calculated. Applying the above approach for studying a series of cation we came to a conclusion that nearly in every case only the first hydroxocomplex stability stability constant can be experimentally determined. Only in the case of Pu(IV) it was possible to determine also the second constant. This paper demonstrates also application of the above approach for calculation of the Pu(IV) hydroxocomplexes stability constants. (authors)

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

Energy Technology Data Exchange (ETDEWEB)

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de [Fakultät Mathematik und Naturwissenschaften, Physikalische und Theoretische Chemie, Bergische Universität Wuppertal, D-42097 Wuppertal (Germany); Yachmenev, Andrey; Yurchenko, Sergei N. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

International Nuclear Information System (INIS)

Adam, Ahmad Y.; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.

2015-01-01

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH 3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH 3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role

Flame kernel characterization of laser ignition of natural gas-air mixture in a constant volume combustion chamber

Science.gov (United States)

Srivastava, Dhananjay Kumar; Dharamshi, Kewal; Agarwal, Avinash Kumar

2011-09-01

In this paper, laser-induced ignition was investigated for compressed natural gas-air mixtures. Experiments were performed in a constant volume combustion chamber, which simulate end of the compression stroke conditions of a SI engine. This chamber simulates the engine combustion chamber conditions except turbulence of air-fuel mixture. It has four optical windows at diametrically opposite locations, which are used for laser ignition and optical diagnostics simultaneously. All experiments were conducted at 10 bar chamber pressure and 373 K chamber temperature. Initial stage of combustion phenomena was visualized by employing Shadowgraphy technique using a high speed CMOS camera. Flame kernel development of the combustible fuel-air mixture was investigated under different relative air-fuel ratios ( λ=1.2-1.7) and the images were interrogated for temporal propagation of flame front. Pressure-time history inside the combustion chamber was recorded and analyzed. This data is useful in characterizing the laser ignition of natural gas-air mixture and can be used in developing an appropriate laser ignition system for commercial use in SI engines.

Development of thermodynamic databases for geochemical calculations

Energy Technology Data Exchange (ETDEWEB)

Arthur, R.C. [Monitor Scientific, L.L.C., Denver, Colorado (United States); Sasamoto, Hiroshi; Shibata, Masahiro; Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan); Neyama, Atsushi [Computer Software Development Corp., Tokyo (Japan)

1999-09-01

Two thermodynamic databases for geochemical calculations supporting research and development on geological disposal concepts for high level radioactive waste are described in this report. One, SPRONS.JNC, is compatible with thermodynamic relations comprising the SUPCRT model and software, which permits calculation of the standard molal and partial molal thermodynamic properties of minerals, gases, aqueous species and reactions from 1 to 5000 bars and 0 to 1000degC. This database includes standard molal Gibbs free energies and enthalpies of formation, standard molal entropies and volumes, and Maier-Kelly heat capacity coefficients at the reference pressure (1 bar) and temperature (25degC) for 195 minerals and 16 gases. It also includes standard partial molal Gibbs free energies and enthalpies of formation, standard partial molal entropies, and Helgeson, Kirkham and Flowers (HKF) equation-of-state coefficients at the reference pressure and temperature for 1147 inorganic and organic aqueous ions and complexes. SPRONS.JNC extends similar databases described elsewhere by incorporating new and revised data published in the peer-reviewed literature since 1991. The other database, PHREEQE.JNC, is compatible with the PHREEQE series of geochemical modeling codes. It includes equilibrium constants at 25degC and l bar for mineral-dissolution, gas-solubility, aqueous-association and oxidation-reduction reactions. Reaction enthalpies, or coefficients in an empirical log K(T) function, are also included in this database, which permits calculation of equilibrium constants between 0 and 100degC at 1 bar. All equilibrium constants, reaction enthalpies, and log K(T) coefficients in PHREEQE.JNC are calculated using SUPCRT and SPRONS.JNC, which ensures that these two databases are mutually consistent. They are also internally consistent insofar as all the data are compatible with basic thermodynamic definitions and functional relations in the SUPCRT model, and because primary

Development of thermodynamic databases for geochemical calculations

International Nuclear Information System (INIS)

Arthur, R.C.; Sasamoto, Hiroshi; Shibata, Masahiro; Yui, Mikazu; Neyama, Atsushi

1999-09-01

Two thermodynamic databases for geochemical calculations supporting research and development on geological disposal concepts for high level radioactive waste are described in this report. One, SPRONS.JNC, is compatible with thermodynamic relations comprising the SUPCRT model and software, which permits calculation of the standard molal and partial molal thermodynamic properties of minerals, gases, aqueous species and reactions from 1 to 5000 bars and 0 to 1000degC. This database includes standard molal Gibbs free energies and enthalpies of formation, standard molal entropies and volumes, and Maier-Kelly heat capacity coefficients at the reference pressure (1 bar) and temperature (25degC) for 195 minerals and 16 gases. It also includes standard partial molal Gibbs free energies and enthalpies of formation, standard partial molal entropies, and Helgeson, Kirkham and Flowers (HKF) equation-of-state coefficients at the reference pressure and temperature for 1147 inorganic and organic aqueous ions and complexes. SPRONS.JNC extends similar databases described elsewhere by incorporating new and revised data published in the peer-reviewed literature since 1991. The other database, PHREEQE.JNC, is compatible with the PHREEQE series of geochemical modeling codes. It includes equilibrium constants at 25degC and l bar for mineral-dissolution, gas-solubility, aqueous-association and oxidation-reduction reactions. Reaction enthalpies, or coefficients in an empirical log K(T) function, are also included in this database, which permits calculation of equilibrium constants between 0 and 100degC at 1 bar. All equilibrium constants, reaction enthalpies, and log K(T) coefficients in PHREEQE.JNC are calculated using SUPCRT and SPRONS.JNC, which ensures that these two databases are mutually consistent. They are also internally consistent insofar as all the data are compatible with basic thermodynamic definitions and functional relations in the SUPCRT model, and because primary

Postoperative radiotherapy for glioma: improved delineation of the clinical target volume using the geodesic distance calculation.

Directory of Open Access Journals (Sweden)

DanFang Yan

Full Text Available OBJECTS: To introduce a new method for generating the clinical target volume (CTV from gross tumor volume (GTV using the geodesic distance calculation for glioma. METHODS: One glioblastoma patient was enrolled. The GTV and natural barriers were contoured on each slice of the computer tomography (CT simulation images. Then, a graphic processing unit based on a parallel Euclidean distance transform was used to generate the CTV considering natural barriers. Three-dimensional (3D visualization technique was applied to show the delineation results. Speed of operation and precision were compared between this new delineation method and the traditional method. RESULTS: In considering spatial barriers, the shortest distance from the point sheltered from these barriers equals the sum of the distance along the shortest path between the two points; this consists of several segments and evades the spatial barriers, rather than being the direct Euclidean distance between two points. The CTV was generated irregularly rather than as a spherical shape. The time required to generate the CTV was greatly reduced. Moreover, this new method improved inter- and intra-observer variability in defining the CTV. CONCLUSIONS: Compared with the traditional CTV delineation, this new method using geodesic distance calculation not only greatly shortens the time to modify the CTV, but also has better reproducibility.

Glucose consumption and rate constants for 18F-fluorodeoxyglucose in human gliomas

International Nuclear Information System (INIS)

Ishikawa, Masatsune; Kikuchi, Haruhiko; Nagata, Izumi; Yamagata, Sen; Taki, Waro; Yonekura, Yoshiharu; Nishizawa, Sadahiko; Iwasaki, Yasushi; Mukai, Takao

1990-01-01

To investigate the value of direct measurement of the rate constants by performing 18 F-labeled fluorodeoxyglucose (FDG) studies of glucose consumption in human gliomas in vivo, a kinetic method with 3- and 4-parameter rate constant models for FDG uptake was used to analyze data from dynamic scans obtained by positron emission tomography after injection of FDG into 14 patients with glioma. The results were compared with those obtained by the autoradiographic method using 3- and 4-parameter rate constant models. There were no significant differences in the glucose consumption calculated by the four different methods both in the gliomas and in the contralateral intact cortex. It was found that the rate constant k4 could be neglected in calculation of glucose consumption in gliomas as well as in the contralateral intact cortex. The rate constant k3, an index of hexokinase function, was higher in malignant gliomas than in benign gliomas and was close to that in the contralateral cortex. This study indicates that the 3-parameter autoradiographic method, which is the most common one used in clinical practice, is reliable for the calculation of glucose consumption in human gliomas. Furthermore, direct measurement of the regional rate constants for FDG by the kinetic method was found to be useful for evaluation of the biochemical and physiological characteristics of human gliomas in vivo. (author)

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.

On computation of relaxation constant α in Landau–Lifshitz–Gilbert equation

Energy Technology Data Exchange (ETDEWEB)

Gladkov, Serguey, E-mail: sglad@newmail.ru; Bogdanova, Sofiya, E-mail: sonjaf@list.ru

2014-11-15

Due to the quasi-classical kinetic equation (QKE) for the magnon distribution function to calculate the velocity of the domain wall motion V in magnetic fields H>H{sub a}, where H{sub a}− magnetic anisotropy field. Based on the comparison of this formula for Vthe analytic expression of relaxation constant α in Landau–Lifshitz–Gilbert equation was found. We used the detected correlation between the system's entropy and the environment's resistance force, and obtained an expression for the spin-lattice braking force that is applied to the moving domain wall. We calculated the mobility ratio of the domain wall. - Highlights: • The resistance force acting on the domain wall was calculated. • Mobility coefficient of domain wall was calculated. • The strict calculation of relaxation constant in equation Landau-Lifshitz- Gilbert.

Cosmological measure with volume averaging and the vacuum energy problem

Science.gov (United States)

Astashenok, Artyom V.; del Popolo, Antonino

2012-04-01

In this paper, we give a possible solution to the cosmological constant problem. It is shown that the traditional approach, based on volume weighting of probabilities, leads to an incoherent conclusion: the probability that a randomly chosen observer measures Λ = 0 is exactly equal to 1. Using an alternative, volume averaging measure, instead of volume weighting can explain why the cosmological constant is non-zero.

Cosmological measure with volume averaging and the vacuum energy problem

International Nuclear Information System (INIS)

Astashenok, Artyom V; Del Popolo, Antonino

2012-01-01

In this paper, we give a possible solution to the cosmological constant problem. It is shown that the traditional approach, based on volume weighting of probabilities, leads to an incoherent conclusion: the probability that a randomly chosen observer measures Λ = 0 is exactly equal to 1. Using an alternative, volume averaging measure, instead of volume weighting can explain why the cosmological constant is non-zero. (paper)

Calculated Third Order Rate Constants for Interpreting the Mechanisms of Hydrolyses of Chloroformates, Carboxylic Acid Halides, Sulfonyl Chlorides and Phosphorochloridates

Directory of Open Access Journals (Sweden)

T. William Bentley

2015-05-01

Full Text Available Hydrolyses of acid derivatives (e.g., carboxylic acid chlorides and fluorides, fluoro- and chloroformates, sulfonyl chlorides, phosphorochloridates, anhydrides exhibit pseudo-first order kinetics. Reaction mechanisms vary from those involving a cationic intermediate (SN1 to concerted SN2 processes, and further to third order reactions, in which one solvent molecule acts as the attacking nucleophile and a second molecule acts as a general base catalyst. A unified framework is discussed, in which there are two reaction channels—an SN1-SN2 spectrum and an SN2-SN3 spectrum. Third order rate constants (k3 are calculated for solvolytic reactions in a wide range of compositions of acetone-water mixtures, and are shown to be either approximately constant or correlated with the Grunwald-Winstein Y parameter. These data and kinetic solvent isotope effects, provide the experimental evidence for the SN2-SN3 spectrum (e.g., for chloro- and fluoroformates, chloroacetyl chloride, p-nitrobenzoyl p-toluenesulfonate, sulfonyl chlorides. Deviations from linearity lead to U- or V-shaped plots, which assist in the identification of the point at which the reaction channel changes from SN2-SN3 to SN1-SN2 (e.g., for benzoyl chloride.

Lattice calculation of heavy-light decay constants with two flavors of dynamical quarks

International Nuclear Information System (INIS)

Bernard, C.; Datta, S.; DeGrand, T.; DeTar, C.; Gottlieb, Steven; Heller, Urs M.; McNeile, C.; Orginos, K.; Sugar, R.; Toussaint, D.

2002-01-01

We present results for f B , f B s , f D , f D s and their ratios in the presence of two flavors of light sea quarks (N f =2). We use Wilson light valence quarks and Wilson and static heavy valence quarks; the sea quarks are simulated with staggered fermions. Additional quenched simulations with nonperturbatively improved clover fermions allow us to improve our control of the continuum extrapolation. For our central values the masses of the sea quarks are not extrapolated to the physical u, d masses; that is, the central values are ''partially quenched.'' A calculation using 'fat-link clover' valence fermions is also discussed but is not included in our final results. We find, for example, f B =190(7)( -17 +24 )( -2 +11 )( -0 +8 ) MeV, f B s /f B =1.16(1)(2)(2)( -0 +4 ), f D s =241(5)( -26 +27 )( -4 +9 )( -0 +5 ) MeV, and f B /f D s =0.79(2)( -4 +5 )(3)( -0 +5 ), where in each case the first error is statistical and the remaining three are systematic: the error within the partially quenched N f =2 approximation, the error due to the missing strange sea quark and to partial quenching, and an estimate of the effects of chiral logarithms at small quark mass. The last error, though quite significant in decay constant ratios, appears to be smaller than has been recently suggested by Kronfeld and Ryan, and Yamada. We emphasize, however, that as in other lattice computations to date, the lattice u,d quark masses are not very light and chiral log effects may not be fully under control

THE DEVELOPMENT OF THE CALCULATION MODEL FOR THE ESTIMATION OF THE BOILING POINT OF THE ­POLYMER-SOLVENT MIXTURES

Directory of Open Access Journals (Sweden)

Matseevich Andrey Vyacheslavovich

2018-03-01

Full Text Available Subject of the study: one of the most promising areas in the field of polymer physics is the development of the calculation models allowing to quantify the properties of polymers. This work provides the calculation model for the quantitative assessment of the boiling point of solutions of polymer in the organic solvent. The model is based on the chemical structure of polymer and solvent. For the components the Hildebrand solubility parameter, the latent heat of vaporization and the boiling point of the solvent are calculated. Objectives: to generate the equation connecting the boiling point of polymer solution in the chosen solvent with the boiling point of the pure solvent, the molecular weights of the repeating unit of polymer and the molecule of solvent, the weight fraction of polymer in solution, the Hildebrand solubility parameter and the molar volume of the repeating unit of polymer. Materials and methods: the Hildebrand solubility parameter of solutions and polymers and also the van der Waals volume were calculated using the method of A.A. Askadsky; the enthalpy of vaporization of the solvent at the boiling point was expressed through the Hildebrand solubility parameter. The dependence of the enthalpy of vaporization from the temperature was taken into consideration. The computerization of the method was implemented, according to which all calculations are performed automatically after entering the information on the chemical structure of polymer and solvent into the computer. Results: the equation connecting the ebulliometric constant of the low concentration polymer solution with the boiling point of the solvent, the molar volume of the solvent and the Hildebrand parameter was generated. The results of the analysis were checked with regard to the system of polystyrene/toluene; the possibility of practical application of the offered method was shown. Conclusions: the method presented in this article allows to predict the ebulliometric

Calculation of Gilbert damping in ferromagnetic films

Directory of Open Access Journals (Sweden)

Edwards D. M.

2013-01-01

Full Text Available The Gilbert damping constant in the phenomenological Landau-Lifshitz-Gilbert equation which describes the dynamics of magnetization, is calculated for Fe, Co and Ni bulk ferromagnets, Co films and Co/Pd bilayers within a nine-band tight-binding model with spin-orbit coupling included. The calculational effciency is remarkably improved by introducing finite temperature into the electronic occupation factors and subsequent summation over the Matsubara frequencies. The calculated dependence of Gilbert damping constant on scattering rate for bulk Fe, Co and Ni is in good agreement with the results of previous ab initio calculations. Calculations are reported for ferromagnetic Co metallic films and Co/Pd bilayers. The dependence of the Gilbert damping constant on Co film thickness, for various scattering rates, is studied and compared with recent experiments.

CT liver volumetry using three-dimensional image data in living donor liver transplantation: Effects of slice thickness on volume calculation

Science.gov (United States)

Hori, Masatoshi; Suzuki, Kenji; Epstein, Mark L.; Baron, Richard L.

2011-01-01

The purpose was to evaluate a relationship between slice thickness and calculated volume on CT liver volumetry by comparing the results for images with various slice thicknesses including three-dimensional images. Twenty adult potential liver donors (12 men, 8 women; mean age, 39 years; range, 24–64) underwent CT with a 64-section multi-detector row CT scanner after intra-venous injection of contrast material. Four image sets with slice thicknesses of 0.625 mm, 2.5 mm, 5 mm, and 10 mm were used. First, a program developed in our laboratory for automated liver extraction was applied to CT images, and the liver boundary was obtained automatically. Then, an abdominal radiologist reviewed all images on which automatically extracted boundaries were superimposed, and edited the boundary on each slice to enhance the accuracy. Liver volumes were determined by counting of the voxels within the liver boundary. Mean whole liver volumes estimated with CT were 1322.5 cm3 on 0.625-mm, 1313.3 cm3 on 2.5-mm, 1310.3 cm3 on 5-mm, and 1268.2 cm3 on 10-mm images. Volumes calculated for three-dimensional (0.625-mm-thick) images were significantly larger than those for thicker images (Pvolumetry. If not, three-dimensional images could be essential. PMID:21850689

Development of $Mathematica$ Package 'StandardPhysicalConstants'

CERN Document Server

Ezhela, Vladimir V

2003-01-01

Here we report on the further development of the 'StandardPhysicalConstants' package which was presented for the first time at the last IMS 2001 conference. We would like to dwell on the following issues: the package structure; current status of the physical constant database; data sourses, current data collection and data structure; the main modules of data management system; the first version of "error propagator"; usage examples of one in calculations for high precision tests of physics theories. The outlook of the future development of the package is also given.

Measurements of natural frequency and damping constant of single steam bubble oscillating in water

International Nuclear Information System (INIS)

Morioka, Mikio

1983-01-01

The natural frequency fsub(n) and damping constant delta of a bubble in liquid have been determined by observing the resonance of the bubble to forced oscillation. The bubble was retained under a rigid plate horizontal disk, and the oscillation was applied by underwater speaker. The applied frequency f was kept constant while letting the bubble increase its volume and vary its radius R. Bubble resonance was detected by observing wrinkles appearing on the bubble due to surface waves. Resonance curves relating the amplitude of bubble radius variation to the intensity of applied oscillation is derived theoretically. Good agreement was seen between the data obtained from experiment and the theoretically derived resonance curves at test to the validity of the method proposed of determining fsub(n) and delta from bubble resonance. The values of delta and of the resonant bubble radius R 0 of large steam bubbles (8.5mm< R<11.5mm) in water were determined at f=270, 290 and 358 Hz. The results support the assumption that for large bubbles the value of fsub(n) is little influenced by the exchange of mass between liquid and gaseous phases through evaporation and condensation accompanying bubble pressure oscillation. On the other hand, delta is found to be one order of magnitude higher than calculated for steam bubbles without taking into evaporation and condensation the interphase exchange of mass. The effect brought on delta by the interphase mass exchange can be taken into account by adding a new constant deltasub(ph) to the terms constituting the total damping constant. (author)

Time constants and feedback transfer functions of EBR-II [Experimental Breeder Reactor] subassembly types

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1986-09-01

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

Elastic constants of a Laves phase compound: C15 NbCr2

International Nuclear Information System (INIS)

Ormeci, A.; Chu, F.; Wills, J.M.; Chen, S.P.; Albers, R.C.; Thoma, D.J.; Mitchell, T.E.

1997-01-01

The single-crystal elastic constants of C15 NbCr 2 have been computed by using a first-principles, self-consistent, full-potential total energy method. From these single-crystal elastic constants the isotropic elastic moduli are calculated using the Voigt and Reuss averages. The calculated values are in fair agreement with the experimental values. The implications of the results are discussed with regards to Poisson's ratio and the direction dependence of Young's modulus

Contribution to gamma ray transport calculation in heterogeneous media

International Nuclear Information System (INIS)

Bourdet, L.

1985-04-01

This thesis presents the development of gamma transport calculation codes in three dimension heterogeneous geometries. These codes allow us to define the protection against gamma-rays or verify their efficiency. The laws that govern the interactions of gamma-rays with matters are briefly revised. A library with the all necessary constants for these codes is created. TRIPOLI-2, a code that treats in exact way the neutron transport in matters using Monte-Carlo method, has been adapted to deal with the transport of gamma-rays in matters as well. TRINISHI, a code which considers only one collision, has been realized to treat heterogeneous geometries containing voids. Elaborating a formula that calculates the albedo for gamma-ray reflection (the code ALBANE) allows us to solve the problem of gamma-ray reflection on plane surfaces. NARCISSE-2 deals with gamma-rays that suffer only one reflection on the inner walls of any closed volume (rooms, halls...) [fr

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

Science.gov (United States)

Appelo, C.A.J.; Parkhurst, David L.; Post, V.E.A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich–Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson–Kirkham–Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye–Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich–Rosenfeld equation were fitted by least-squares on measured solution densities.The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng–Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

Science.gov (United States)

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

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

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.)

Accurate heterogeneous dose calculation for lung cancer patients without high‐resolution CT densities

Science.gov (United States)

Li, Jonathan G.; Liu, Chihray; Olivier, Kenneth R.; Dempsey, James F.

2009-01-01

The aim of this study was to investigate the relative accuracy of megavoltage photon‐beam dose calculations employing either five bulk densities or independent voxel densities determined by calibration of the CT Houndsfield number. Full‐resolution CT and bulk density treatment plans were generated for 70 lung or esophageal cancer tumors (66 cases) using a commercial treatment planning system with an adaptive convolution dose calculation algorithm (Pinnacle3, Philips Medicals Systems). Bulk densities were applied to segmented regions. Individual and population average densities were compared to the full‐resolution plan for each case. Monitor units were kept constant and no normalizations were employed. Dose volume histograms (DVH) and dose difference distributions were examined for all cases. The average densities of the segmented air, lung, fat, soft tissue, and bone for the entire set were found to be 0.14, 0.26, 0.89, 1.02, and 1.12 g/cm3, respectively. In all cases, the normal tissue DVH agreed to better than 2% in dose. In 62 of 70 DVHs of the planning target volume (PTV), agreement to better than 3% in dose was observed. Six cases demonstrated emphysema, one with bullous formations and one with a hiatus hernia having a large volume of gas. These required the additional assignment of density to the emphysemic lung and inflammatory changes to the lung, the regions of collapsed lung, the bullous formations, and the hernia gas. Bulk tissue density dose calculation provides an accurate method of heterogeneous dose calculation. However, patients with advanced emphysema may require high‐resolution CT studies for accurate treatment planning. PACS number: 87.53.Tf

Comparison of serpent and triton generated FEW group constants for APR1400 nuclear reactor core

International Nuclear Information System (INIS)

Elsawi, Mohamed A.; Alnoamani, Zainab

2015-01-01

The accuracy of full-core reactor power calculations using diffusion codes is strongly dependent on the quality of the homogenized cross sections and other few-group constants generated by lattice codes. For many years, deterministic lattice codes have been used to generate these constants using different techniques: the discrete ordinates, collision probability or the method of characteristics, just to name a few. These codes, however, show some limitations, for example, on complex geometries or near heavy absorbers as in modern pressurized water reactor (PWR) designs like the Korean Advanced Power Reactor 1400 (APR1400) core. The use of continuous-energy Monte Carlo (MC) codes to produce nuclear constants can be seen as an attractive option when dealing with fuel or reactor types that lie beyond the capabilities of conventional deterministic lattice transport codes. In this paper, the few-group constants generated by two of the state-of-the-art reactor physics codes, SERPENT and SCALE/TRITON, will be critically studied and their reliability for being used in subsequent diffusion calculations will be evaluated. SERPENT is a 3D, continuous-energy, Monte Carlo reactor physics code which has a built-in burn-up calculation capability. It has been developed at the Technical Research Center of Finland (VTT) since 2004. SCALE/TRITON, on the other hand, is a control module developed within the framework of SCALE package that enables performing deterministic 2-D transport calculations on nuclear reactor core lattices. The approach followed in this paper is as follows. First, the few-group nuclear constants for the APR1400 reactor core were generated using SERPENT (version 2.1.22) and NEWT (in SCALE version 6.1.2) codes. For both codes, the critical spectrum, calculated using the B1 method, was used as a weighting function. Second, 2-D diffusion calculations were performed using the US NRC core simulator PARCS employing the two few-group constant sets generated in the first

Heterotic M-theory, warped geometry and the cosmological constant problem

International Nuclear Information System (INIS)

Krause, A.

2001-01-01

The first part of this thesis analyzes whether a locally flat background represents a stable vacuum for the proposed heterotic M-theory. A calculation of the leading order supergravity exchange diagrams leads to the conclusion that the locally flat vacuum cannot be stable. Afterwards a comparison with the corresponding weakly coupled heterotic string amplitudes is made. Next, we consider compactifications of heterotic M-theory on a Calabi-Yau threefold, including a non-vanishing G-flux. The ensuing warped-geometry is determined completely and used to show that the variation of the Calabi-Yau volume along the orbifold direction varies quadratically with distance instead linearly as suggested by an earlier first order approximation. In the second part of this thesis we propose a mechanism for obtaining a small cosmological constant. This mechanism consists of the separation of two domain-walls, which together constitute our world, up to a distance 2l ≅1/M GUT . The resulting warped-geometry leads to an exponential suppression of the cosmological constant, which thereby can obtain its observed value without introducing a large hierarchy. An embedding of this set-up into IIB string-theory entails an SU(6) grand unified theory with a natural explanation of the Higgs doublet-triplet splitting. Finally, we examine to what extent the string-theory T-duality can influence curvature. To this aim we derive the full transformation of the curvature-tensor under T-duality. (orig.)

Elongational flow of polymer melts at constant strain rate, constant stress and constant force

Science.gov (United States)

Wagner, Manfred H.; Rolón-Garrido, Víctor H.

2013-04-01

Characterization of polymer melts in elongational flow is typically performed at constant elongational rate or rarely at constant tensile stress conditions. One of the disadvantages of these deformation modes is that they are hampered by the onset of "necking" instabilities according to the Considère criterion. Experiments at constant tensile force have been performed even more rarely, in spite of the fact that this deformation mode is free from necking instabilities and is of considerable industrial relevance as it is the correct analogue of steady fiber spinning. It is the objective of the present contribution to present for the first time a full experimental characterization of a long-chain branched polyethylene melt in elongational flow. Experiments were performed at constant elongation rate, constant tensile stress and constant tensile force by use of a Sentmanat Extensional Rheometer (SER) in combination with an Anton Paar MCR301 rotational rheometer. The accessible experimental window and experimental limitations are discussed. The experimental data are modelled by using the Wagner I model. Predictions of the steady-start elongational viscosity in constant strain rate and creep experiments are found to be identical, albeit only by extrapolation of the experimental data to Hencky strains of the order of 6. For constant stress experiments, a minimum in the strain rate and a corresponding maximum in the elongational viscosity is found at a Hencky strain of the order of 3, which, although larger than the steady-state value, follows roughly the general trend of the steady-state elongational viscosity. The constitutive analysis also reveals that constant tensile force experiments indicate a larger strain hardening potential than seen in constant elongation rate or constant tensile stress experiments. This may be indicative of the effect of necking under constant elongation rate or constant tensile stress conditions according to the Considère criterion.

Absorbed dose calculation from beta and gamma rays of 131I in ellipsoidal thyroid and other organs of neck with MCNPX code

Directory of Open Access Journals (Sweden)

Mohammad Mirzaie

2012-09-01

Full Text Available Background: The 131I radioisotope is used for diagnosis and treatment of hyperthyroidism and thyroid cancer. In optimized Iodine therapy, a specific dose must be reached to the thyroid gland with minimum radiation to the cervical spine, cervical vertebrae, neck tissue, subcutaneous fat and skin. Dose measurement inside the alive organ is difficult therefore the aim of this research was dose calculation in the organs by MCNPX code. Materials and Methods: First of all, the input file for MCNPX code has been prepared to calculate F6 and F8 tallies for ellipsoidal thyroid lobes with long axes is tow times of short axes which the 131I is distributed uniformly inside the lobes. Then the code has been run for F6 and F8 tallies for variation of lobe volume from 1 to 25 milliliters. From the output file of tally F6, the gamma absorbed dose in ellipsoidal thyroid, spinal neck, neck bone, neck tissue, subcutaneous fat layer and skin for the volume lobe variation from 1 ml to 25 ml have been derived and the graphs are drew. As well as, form the output of F8 tally the absorbed energy of beta in thyroid and soft tissue of neck is obtained and listed in the table and then absorbed dose of bate has been calculated. Results: The results of this research show that for constant activity in thyroid, the absorbed dose of gamma decreases about 88.3% in thyroid, 6.9% at soft tissue, 19.3% in adipose layer and 17.4% in skin, but it increases 32.1% in spinal of neck and 32.3% in neck bone when the lobe volume varied from 1 to 25 milliliters. For the same situation, the beta absorbed dose decreases 95.9% in thyroid and 64.2% in soft tissue. Conclusion: For the constant activity in thyroid by increasing the thyroid volume, absorbed dose of gamma in thyroid and soft tissue of neck, adipose layer under the skin and skin of neck decreased, but it increased at spinal of neck and neck bone. Also, by increasing of the lobe volume in constant activity, the beta absorbed dose

Calculation of anisotropic few-group constants in asymptotic cells: the code ANICELL

International Nuclear Information System (INIS)

Devenyi, A.

1985-10-01

The theoretical background of the ANICELL computer program together with a user's manual is presented. ANICELL is a nuclear reactor neutron transport code which solves the traditional asymptotic and the so-called tilted flux transport problems in one-dimensional cylindrical geometry using linearly anisotropic scattering. The method of solution used is the first flight collision probability technique. Few-group constants including radial and axial diffusion coefficients for the cell are also prepared by the program. (author)

Computer Package for Graphite Total Cross-Section Calculations

International Nuclear Information System (INIS)

Adib, M.; Fathalla, M.

2008-01-01

An additive formula is given which allows calculating the contribution of the total neut.>neutron transmission through crystalline graphite. The formula takes into account the graphite form of poly or pyrolytic crystals and its parameters. Computer package Graphite has been designed in order to provide the required calculations in the neutron energy range from 0.1 MeV to 10 eV. The package includes three codes: PCG (Polycrystalline Graphite), PG (Pyrolytic Graphite) and HOPG (Highly Oriented Pyrolytic Graphite) for calculating neutron transmission through fine graphite powder (polycrystalline), neutron transmission and removal coefficient of PG crystal in terms of its mosaic spread for neutrons incident along its c-axis and the transmission of neutrons incident on HOPG crystal at different angles, respectively. For comparison of the experimental neutron transmission data with the calculated values, the program takes into consideration the effect of both wavelength and neutron beam divergence in either 2 constant wavelength spread mode (δλ=constant) or constant wavelength resolution mode (δλ/λ=constant). In order to check the validity for application of computer package Graphite in cross-section calculations, a comparison between calculated values with the available experimental data were carried out. An overall agreement is indicated with an accuracy sufficient for determine the neutron transmission characteristics

Measurement of right ventricular volumes using 131I-MAA

International Nuclear Information System (INIS)

Sekimoto, T.; Grover, R.F.

1975-01-01

A method is presented for determining the right ventricular residual ratio, that is, the ratio of the end-systolic volume to the end-diastolic volume during each cardiac cycle. 131 I-MAA was injected as a bolus into the right ventricle, and the ratio of isotope remaining in the chamber during the succeeding cardiac cycles was determined with a collimated scintillation counter placed over the right ventricle. Since the counter detected the radioactivity from the entire right ventricular cavity, potential errors from incomplete mixing were minimized. The washout curve from the ventricle was distorted somewhat by the accumulation of isotope in intervening lung tissue. This distortion was eliminated by subtracting the build-up curve of radioactivity in the lung recorded simultaneously with a second scintillation counter positioned over the lateral chest wall. In 14 dogs anesthetized with chloralose, the right ventricular residual ratio was relatively constant at 40.4 +- 3.1 per cent. Duplicate measurements differed by less than 3 percent indicating the good reproducibility of the method. Right ventricular stroke volume was determined from cardiac output (dye dilution) and heart rate. With this and the simultaneously determined residual ratio ( 131 I-MAA), end-diastolic volume could be calculated. Stroke volume and stroke work were highly correlated with end-diastolic volume, in keeping with the Frank-Starling mechanism. (U.S.)

Glucose consumption and rate constants for sup 18 F-fluorodeoxyglucose in human gliomas

Energy Technology Data Exchange (ETDEWEB)

Ishikawa, Masatsune; Kikuchi, Haruhiko; Nagata, Izumi; Yamagata, Sen; Taki, Waro; Yonekura, Yoshiharu; Nishizawa, Sadahiko; Iwasaki, Yasushi; Mukai, Takao [Kyoto Univ. (Japan). Faculty of Medicine

1990-06-01

To investigate the value of direct measurement of the rate constants by performing {sup 18}F-labeled fluorodeoxyglucose (FDG) studies of glucose consumption in human gliomas in vivo, a kinetic method with 3- and 4-parameter rate constant models for FDG uptake was used to analyze data from dynamic scans obtained by positron emission tomography after injection of FDG into 14 patients with glioma. The results were compared with those obtained by the autoradiographic method using 3- and 4-parameter rate constant models. There were no significant differences in the glucose consumption calculated by the four different methods both in the gliomas and in the contralateral intact cortex. It was found that the rate constant k4 could be neglected in calculation of glucose consumption in gliomas as well as in the contralateral intact cortex. The rate constant k3, an index of hexokinase function, was higher in malignant gliomas than in benign gliomas and was close to that in the contralateral cortex. This study indicates that the 3-parameter autoradiographic method, which is the most common one used in clinical practice, is reliable for the calculation of glucose consumption in human gliomas. Furthermore, direct measurement of the regional rate constants for FDG by the kinetic method was found to be useful for evaluation of the biochemical and physiological characteristics of human gliomas in vivo. (author).

Effects of Density-Dependent Bag Constant and Strange Star Rotation

Institute of Scientific and Technical Information of China (English)

ZHOU Qiao-Er; GUO Hua

2003-01-01

With the emphasis on the effects of the density-dependent bag constant and the rotation of strange star the limiting mass of strange star is calculated. The obtained results show that the limiting mass and the corresponding radius of strange star increase as the rotation frequency increases, and tend to be lowered when the density-dependent bag constant is considered.

gsub(ωrhoπ) coupling constant from QCD sum rules

International Nuclear Information System (INIS)

Eletsky, V.L.; Ioffe, B.L.; Kogan, Ya.I.

1982-01-01

QCD sum rules for the vertex function of two vector and one axial vector currents are used to calculate the gsub(ωrhoπ) coupling constant (where gsub(ωrhoπ) is a transition coupling constant for ω → rhoπ process). The obtained value, gsub(ωrhoπ) approximately 17 GeV -1 is in a good agreement with experimental data

First-principles elastic constants and phonons of delta-Pu

DEFF Research Database (Denmark)

Söderlind, P.; Landa, A.; Sadigh, B.

2004-01-01

Elastic constants and zone-boundary phonons of delta-plutonium have been calculated within the density-functional theory. The paramagnetic state of delta-Pu is modeled by disordered magnetism utilizing either the disordered local moment or the special quasirandom structure techniques. The anomalo......Elastic constants and zone-boundary phonons of delta-plutonium have been calculated within the density-functional theory. The paramagnetic state of delta-Pu is modeled by disordered magnetism utilizing either the disordered local moment or the special quasirandom structure techniques....... The anomalously soft C-' as well as a large anisotropy ratio (C-44/C-') of delta-Pu is reproduced by this theoretical model. Also the recently measured phonons for delta-Pu compare relatively well with their theoretical counterpart at the zone boundaries....

Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.

Science.gov (United States)

Husain, Viqar; Qureshi, Babar

2016-02-12

The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.

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)

Validation study of an interpolation method for calculating whole lung volumes and masses from reduced numbers of CT-images in ponies.

Science.gov (United States)

Reich, H; Moens, Y; Braun, C; Kneissl, S; Noreikat, K; Reske, A

2014-12-01

Quantitative computer tomographic analysis (qCTA) is an accurate but time intensive method used to quantify volume, mass and aeration of the lungs. The aim of this study was to validate a time efficient interpolation technique for application of qCTA in ponies. Forty-one thoracic computer tomographic (CT) scans obtained from eight anaesthetised ponies positioned in dorsal recumbency were included. Total lung volume and mass and their distribution into four compartments (non-aerated, poorly aerated, normally aerated and hyperaerated; defined based on the attenuation in Hounsfield Units) were determined for the entire lung from all 5 mm thick CT-images, 59 (55-66) per animal. An interpolation technique validated for use in humans was then applied to calculate qCTA results for lung volumes and masses from only 10, 12, and 14 selected CT-images per scan. The time required for both procedures was recorded. Results were compared statistically using the Bland-Altman approach. The bias ± 2 SD for total lung volume calculated from interpolation of 10, 12, and 14 CT-images was -1.2 ± 5.8%, 0.1 ± 3.5%, and 0.0 ± 2.5%, respectively. The corresponding results for total lung mass were -1.1 ± 5.9%, 0.0 ± 3.5%, and 0.0 ± 3.0%. The average time for analysis of one thoracic CT-scan using the interpolation method was 1.5-2 h compared to 8 h for analysis of all images of one complete thoracic CT-scan. The calculation of pulmonary qCTA data by interpolation from 12 CT-images was applicable for equine lung CT-scans and reduced the time required for analysis by 75%. Copyright © 2014 Elsevier Ltd. All rights reserved.

Parallel processing of neutron transport in fuel assembly calculation

International Nuclear Information System (INIS)

Song, Jae Seung

1992-02-01

Group constants, which are used for reactor analyses by nodal method, are generated by fuel assembly calculations based on the neutron transport theory, since one or a quarter of the fuel assembly corresponds to a unit mesh in the current nodal calculation. The group constant calculation for a fuel assembly is performed through spectrum calculations, a two-dimensional fuel assembly calculation, and depletion calculations. The purpose of this study is to develop a parallel algorithm to be used in a parallel processor for the fuel assembly calculation and the depletion calculations of the group constant generation. A serial program, which solves the neutron integral transport equation using the transmission probability method and the linear depletion equation, was prepared and verified by a benchmark calculation. Small changes from the serial program was enough to parallelize the depletion calculation which has inherent parallel characteristics. In the fuel assembly calculation, however, efficient parallelization is not simple and easy because of the many coupling parameters in the calculation and data communications among CPU's. In this study, the group distribution method is introduced for the parallel processing of the fuel assembly calculation to minimize the data communications. The parallel processing was performed on Quadputer with 4 CPU's operating in NURAD Lab. at KAIST. Efficiencies of 54.3 % and 78.0 % were obtained in the fuel assembly calculation and depletion calculation, respectively, which lead to the overall speedup of about 2.5. As a result, it is concluded that the computing time consumed for the group constant generation can be easily reduced by parallel processing on the parallel computer with small size CPU's

Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics

Directory of Open Access Journals (Sweden)

Dániel Kozma

2012-01-01

Full Text Available Atomistic simulation of crystal growth can be decomposed into two steps: the determination of the microscopic rate constants and a mesoscopic kinetic Monte Carlo simulation. We proposed a method to determine kinetic rate constants of crystal growth. We performed classical molecular dynamics on the equilibrium liquid/crystal interface of argon. Metadynamics was used to explore the free energy surface of crystal growth. A crystalline atom was selected at the interface, and it was displaced to the liquid phase by adding repulsive Gaussian potentials. The activation free energy of this process was calculated as the maximal potential energy density of the Gaussian potentials. We calculated the rate constants at different interfacial structures using the transition state theory. In order to mimic real crystallization, we applied a temperature difference in the calculations of the two opposite rate constants, and they were applied in kinetic Monte Carlo simulation. The novelty of our technique is that it can be used for slow crystallization processes, while the simple following of trajectories can be applied only for fast reactions. Our method is a possibility for determination of elementary rate constants of crystal growth that seems to be necessary for the long-time goal of computer-aided crystal design.

Calculation of left ventricular volume and ejection fraction from ECG-gated myocardial SPECT. Automatic detection of endocardial borders by threshold method

International Nuclear Information System (INIS)

Fukushi, Shoji; Teraoka, Satomi.

1997-01-01

A new method which calculate end-diastolic volume (EDV), end-systolic volume (ESV) and ejection fraction (LVEF) of the left ventricle from myocardial short axis images of ECG-gated SPECT using 99m Tc myocardial perfusion tracer has been designed. Eight frames per cardiac cycle ECG-gated 180 degrees SPECT was performed. Threshold method was used to detect myocardial borders automatically. The optimal threshold was 45% by myocardial SPECT phantom. To determine if EDV, ESV and LVEF can also be calculated by this method, 12 patients were correlated ventriculography (LVG) for 10 days each. The correlation coefficient with LVG was 0.918 (EDV), 0.935 (ESV) and 0.900 (LVEF). This method is excellent at objectivity and reproductivity because of the automatic detection of myocardial borders. It also provides useful information on heart function in addition to myocardial perfusion. (author)

First-principles calculations of dynamical and thermodynamic properties of cuprite doped with silver (Cu2(1‑x)Ag2xO)

Science.gov (United States)

Musari, A. A.; Joubert, D. P.; Adebayo, G. A.

2018-04-01

Cuprite (Cu2O) is a solid mineral and a compound whose simplicity of preparation, non toxic nature, low band gap and its abundance has made it a prospective candidate for the realisation of low cost photovoltaic applications. The present work successfully dopes Cuprite with Ag ({{{Cu}}}2(1-{{x})}{{{Ag}}}2{{x}}{{O}}) at different concentrations x = 0, 0.25, 0.5, 0.75 and 1, their first-principle calculations of their electronic, dynamical and thermodynamic properties have been investigated extensively within the generalised gradient approximation. Direct band gap energies at {{Γ }} are predicted for all the studied systems. A small bowing parameter for lattice constants ba and bulk modulus bB of 0.4245 \\mathring{{A}} and 0.8747 GPa were obtained when compared to Vegard’s law. The results of phonon dispersion when x = 0 and 1 indicate stability, these agree with available theoretical and experimental results while negative frequencies observed along the Brillouin zone for the doped systems when x = 0.25, 0.5 and 0.75 imply that they are dynamically unstable. The thermodynamic properties between 0 to 800 K were determined using the calculated phonon density of states within the harmonic approximation and the values of the specific heat capacity at constant volume at ambient temperature and the temperature at which lattice vibrations and thermal motion of electrons contribute to the constant volume specific heat capacity are presented for all the systems.

Calculation of Dancoff correction for cylindrical cells including void

International Nuclear Information System (INIS)

Lima, C.P.B.; Martinez, A.S.

1989-01-01

This paper presents a method developed to the calculation of an analytical expression to the Dancoff Correction for fuel rods surrounded by air gaps. The Dancoff Correction has an important role in the calculation of the multigroup constants. The approximated expression obtained to the Dancoff Correction may be used in the available methods for the multigroup constants calculation, based in its simple and precise form. (author) [pt

Uranium Mill Tailings Remedial Action Project (UMTRAP), Slick Rock, Colorado, Revision 1. Volume 2, Calculations, Final design for construction

International Nuclear Information System (INIS)

1995-09-01

Volume two contains calculations for: embankment design--slope stability analysis; embankment design--excavation stability; embankment design--settlement and cover cracking analysis; radon barrier design--statistical analysis of ra-226 concentrations for North Continent and Union Carbide sites; radon barrier design--RAECOM input data; radon barrier design--design thickness; and cover design--frost penetration depth

Lambda-guided calculation method (LGC method) for xenon/CT CBF

Energy Technology Data Exchange (ETDEWEB)

Sase, Shigeru [Anzai Medical Co., Ltd., Tokyo (Japan); Honda, Mitsuru; Kushida, Tsuyoshi; Seiki, Yoshikatsu; Machida, Keiichi; Shibata, Iekado [Toho Univ., Tokyo (Japan). School of Medicine

2001-12-01

A quantitative CBF calculation method for xenon/CT was developed by logically estimating time-course change rate (rate constant) of arterial xenon concentration from that of end-tidal xenon concentration. A single factor ({gamma}) was introduced to correlate the end-tidal rate constant (Ke) with the arterial rate constant (Ka) in a simplified equation. This factor ({gamma}) is thought to reflect the diffusing capacity of the lung for xenon. When an appropriate value is given to {gamma}, it is possible to calculate the arterial rate constant (Calculated Ka) from Ke. To determine {gamma} for each xenon/CT CBF examination, a procedure was established which utilizes the characteristics of white matter lambda; lambda refers to xenon brain-blood partition coefficient. Xenon/CT studies were performed on four healthy volunteers. Hemispheric CBF values (47.0{+-}9.0 ml/100 g/min) with use of Calculated Ka were close to the reported normative values. For a 27-year-old healthy man, the rate constant for the common carotid artery was successfully measured and nearly equal to Calculated Ka. The authors conclude the method proposed in this work, lambda-guided calculation method, could make xenon/CT CBF substantially reliable and quantitative by effective use of end-tidal xenon. (author)

Lambda-guided calculation method (LGC method) for xenon/CT CBF

International Nuclear Information System (INIS)

Sase, Shigeru; Honda, Mitsuru; Kushida, Tsuyoshi; Seiki, Yoshikatsu; Machida, Keiichi; Shibata, Iekado

2001-01-01

A quantitative CBF calculation method for xenon/CT was developed by logically estimating time-course change rate (rate constant) of arterial xenon concentration from that of end-tidal xenon concentration. A single factor (γ) was introduced to correlate the end-tidal rate constant (Ke) with the arterial rate constant (Ka) in a simplified equation. This factor (γ) is thought to reflect the diffusing capacity of the lung for xenon. When an appropriate value is given to γ, it is possible to calculate the arterial rate constant (Calculated Ka) from Ke. To determine γ for each xenon/CT CBF examination, a procedure was established which utilizes the characteristics of white matter lambda; lambda refers to xenon brain-blood partition coefficient. Xenon/CT studies were performed on four healthy volunteers. Hemispheric CBF values (47.0±9.0 ml/100 g/min) with use of Calculated Ka were close to the reported normative values. For a 27-year-old healthy man, the rate constant for the common carotid artery was successfully measured and nearly equal to Calculated Ka. The authors conclude the method proposed in this work, lambda-guided calculation method, could make xenon/CT CBF substantially reliable and quantitative by effective use of end-tidal xenon. (author)

Spin-rotation and NMR shielding constants in HCl

Energy Technology Data Exchange (ETDEWEB)

Jaszuński, Michał, E-mail: michal.jaszunski@icho.edu.pl [Institute of Organic Chemistry, Polish Academy of Sciences, 01-224 Warszawa, Kasprzaka 44 (Poland); Repisky, Michal; Demissie, Taye B.; Komorovsky, Stanislav; Malkin, Elena; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, University of Tromsø—The Arctic University of Norway, N-9037 Tromsø (Norway); Garbacz, Piotr; Jackowski, Karol; Makulski, Włodzimierz [Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland)

2013-12-21

The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of {sup 1}H{sup 35}Cl are C{sub Cl}  = −53.914 kHz and C{sub H}  = 42.672 kHz (for the lowest rovibrational level). For the chlorine shielding constant, the ab initio value computed including the relativistic corrections, σ(Cl) = 976.202 ppm, provides a new absolute shielding scale; for hydrogen we find σ(H) = 31.403 ppm (both at 300 K). Combining the theoretical results with our new gas-phase NMR experimental data allows us to improve the accuracy of the magnetic dipole moments of both chlorine isotopes. For the hydrogen shielding constant, including relativistic effects yields better agreement between experimental and computed values.

Spin-rotation and NMR shielding constants in HCl

International Nuclear Information System (INIS)

Jaszuński, Michał; Repisky, Michal; Demissie, Taye B.; Komorovsky, Stanislav; Malkin, Elena; Ruud, Kenneth; Garbacz, Piotr; Jackowski, Karol; Makulski, Włodzimierz

2013-01-01

The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of 1 H 35 Cl are C Cl   = −53.914 kHz and C H   = 42.672 kHz (for the lowest rovibrational level). For the chlorine shielding constant, the ab initio value computed including the relativistic corrections, σ(Cl) = 976.202 ppm, provides a new absolute shielding scale; for hydrogen we find σ(H) = 31.403 ppm (both at 300 K). Combining the theoretical results with our new gas-phase NMR experimental data allows us to improve the accuracy of the magnetic dipole moments of both chlorine isotopes. For the hydrogen shielding constant, including relativistic effects yields better agreement between experimental and computed values

Constant physics and characteristics of fundamental constant

International Nuclear Information System (INIS)

Tarrach, R.

1998-01-01

We present some evidence which supports a surprising physical interpretation of the fundamental constants. First, we relate two of them through the renormalization group. This leaves as many fundamental constants as base units. Second, we introduce and a dimensional system of units without fundamental constants. Third, and most important, we find, while interpreting the units of the a dimensional system, that is all cases accessible to experimentation the fundamental constants indicate either discretization at small values or boundedness at large values of the corresponding physical quantity. (Author) 12 refs

Europium (III) and americium (III) stability constants with humic acid

International Nuclear Information System (INIS)

Torres, R.A.; Choppin, G.R.

1984-01-01

The stability constants for tracer concentrations of Eu(III) and Am(III) complexes with a humic acid extracted from a lake-bottom sediment were measured using a solvent extraction system. The organic extractant was di(2-ethylhexyl)-phosphoric acid in toluene while the humate aqueous phase had a constant ionic strength of 0.1 M (NaClO 4 ). Aqueous humic acid concentrations were monitored by measuring uv-visible absorbances at approx.= 380 nm. The total carboxylate capacity of the humic acid was determined by direct potentiometric titration to be 3.86 +- 0.03 meq/g. The humic acid displayed typical characteristics of a polyelectrolyte - the apparent pKsub(a), as well as the calculated metal ion stability constants increased as the degree of ionization (α) increased. The binding data required a fit of two stability constants, β 1 and β 2 , such that for Eu, log β 1 = 8.86 α + 4.39, log β 2 = 3.55 α + 11.06 while for Am, log β 1 = 10.58 α + 3.84, log β 2 = 5.32 α + 10.42. With hydroxide, carbonate, and humate as competing ligands, the humate complex associated with the β 1 constant is calculated to be the dominant species for the trivalent actinides and lanthanides under conditions present in natural waters. (orig.)

Test of Effective Solid Angle code for the efficiency calculation of volume source

Energy Technology Data Exchange (ETDEWEB)

Kang, M. Y.; Kim, J. H.; Choi, H. D. [Seoul National Univ., Seoul (Korea, Republic of); Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2013-10-15

It is hard to determine a full energy (FE) absorption peak efficiency curve for an arbitrary volume source by experiment. That's why the simulation and semi-empirical methods have been preferred so far, and many works have progressed in various ways. Moens et al. determined the concept of effective solid angle by considering an attenuation effect of γ-rays in source, media and detector. This concept is based on a semi-empirical method. An Effective Solid Angle code (ESA code) has been developed for years by the Applied Nuclear Physics Group in Seoul National University. ESA code converts an experimental FE efficiency curve determined by using a standard point source to that for a volume source. To test the performance of ESA Code, we measured the point standard sources and voluminous certified reference material (CRM) sources of γ-ray, and compared with efficiency curves obtained in this study. 200∼1500 KeV energy region is fitted well. NIST X-ray mass attenuation coefficient data is used currently to check for the effect of linear attenuation only. We will use the interaction cross-section data obtained from XCOM code to check the each contributing factor like photoelectric effect, incoherent scattering and coherent scattering in the future. In order to minimize the calculation time and code simplification, optimization of algorithm is needed.

Elastic constants of a Laves phase compound: C15 NbCr{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Ormeci, A. [Koc Univ., Istanbul (Turkey)]|[Los Alamos National Lab., NM (United States); Chu, F.; Wills, J.M.; Chen, S.P.; Albers, R.C.; Thoma, D.J.; Mitchell, T.E. [Los Alamos National Lab., NM (United States)

1997-04-01

The single-crystal elastic constants of C15 NbCr{sub 2} have been computed by using a first-principles, self-consistent, full-potential total energy method. From these single-crystal elastic constants the isotropic elastic moduli are calculated using the Voigt and Reuss averages. The calculated values are in fair agreement with the experimental values. The implications of the results are discussed with regards to Poisson`s ratio and the direction dependence of Young`s modulus.

Quantum-dot size and thin-film dielectric constant: precision measurement and disparity with simple models.

Science.gov (United States)

Grinolds, Darcy D W; Brown, Patrick R; Harris, Daniel K; Bulovic, Vladimir; Bawendi, Moungi G

2015-01-14

We study the dielectric constant of lead sulfide quantum dot (QD) films as a function of the volume fraction of QDs by varying the QD size and keeping the ligand constant. We create a reliable QD sizing curve using small-angle X-ray scattering (SAXS), thin-film SAXS to extract a pair-distribution function for QD spacing, and a stacked-capacitor geometry to measure the capacitance of the thin film. Our data support a reduced dielectric constant in nanoparticles.

Long Pulse Integrator of Variable Integral Time Constant

International Nuclear Information System (INIS)

Wang Yong; Ji Zhenshan; Du Xiaoying; Wu Yichun; Li Shi; Luo Jiarong

2010-01-01

A kind of new long pulse integrator was designed based on the method of variable integral time constant and deducting integral drift by drift slope. The integral time constant can be changed by choosing different integral resistors, in order to improve the signal-to-noise ratio, and avoid output saturation; the slope of integral drift of a certain period of time can be calculated by digital signal processing, which can be used to deduct the drift of original integral signal in real time to reduce the integral drift. The tests show that this kind of long pulse integrator is good at reducing integral drift, which also can eliminate the effects of changing integral time constant. According to experiments, the integral time constant can be changed by remote control and manual adjustment of integral drift is avoided, which can improve the experiment efficiency greatly and can be used for electromagnetic measurement in Tokamak experiment. (authors)

Calibration of a large volume argon-41 gas-effluent monitor

International Nuclear Information System (INIS)

Wilson, William E.; Lovas, Thomas A.

1976-01-01

In September of 1975, a large volume Argon-41 sampler was calibrated using a series connected calibration chamber of known sensitivity and a constant flow of activated Argon gas. The calibration included analysis of the effects of flow rate through the large volume sampler and yielded a calibration constant of 2.34 x 10 -8 μc/cm 3 /CPM. (author)

The influence of homogenization on the calculation of the sensitivity volume of a BWR incore detector

International Nuclear Information System (INIS)

Haghighat, A.; Kosaly, G.

1985-01-01

By performing two-group, X-Y, S 4 transport theory calculations with the albedo boundary condition, the effect of heterogeneities on the BWR incore detector has been investigated. The albedo distribution along the boundary of the control volume is obtained using a two-group, homogenous, X-Y diffusion model. Different degrees of homogenization have been examined. Investigation shows that a cell-homogeneous model, with separated bypass region and inner water gap, is a viable alternative to the heterogeneous approach. This finding contradicts earlier predictions of a need for a heterogeneous model. (author)

Criticality calculation method for mixer-settlers

International Nuclear Information System (INIS)

Gonda, Kozo; Aoyagi, Haruki; Nakano, Ko; Kamikawa, Hiroshi.

1980-01-01

A new criticality calculation code MACPEX has been developed to evaluate and manage the criticality of the process in the extractor of mixer-settler type. MACPEX can perform the combined calculation with the PUREX process calculation code MIXSET, to get the neutron flux and the effective multiplication constant in the mixer-settlers. MACPEX solves one-dimensional diffusion equation by the explicit difference method and the standard source-iteration technique. The characteristics of MACPEX are as follows. 1) Group constants of 4 energy groups for the 239 Pu-H 2 O solution, water, polyethylene and SUS 28 are provided. 2) The group constants of the 239 Pu-H 2 O solution are given by the functional formulae of the plutonium concentration, which is less than 50 g/l. 3) Two boundary conditions of the vacuum condition and the reflective condition are available in this code. 4) The geometrical bucklings can be calculated for a certain energy group and/or region by using the three dimentional neutron flux profiles obtained by CITATION. 5) The buckling correction search can be carried out in order to get a desired k sub(eff). (author)

Molecular and component volumes of N,N-dimethyl-N-alkylamine N-oxides in DOPC bilayers

DEFF Research Database (Denmark)

Belicka, Michal; Klacsova, Maria; Karlovska, Janka

2014-01-01

The volumetric properties of fluid bilayers formed of dioleoylphosphatidylcholine (DOPC) with incorporated N ,N -dimethyl-N -alkylamine N -oxides (Cn NO, n = 6, 10–18 is the even number of carbons in alkyl chain) were studied by vibrating tube densitometry in the temperature interval from 20 °C...... to 50 °C. It was found that the DOPC and Cn NO mixed ideally in the investigated composition range and hence the molecular volumes of DOPC (V DOPC) and incorporated Cn NO (V CnNO) were constant and additive within error limits. From the temperature dependencies of the molecular volumes of DOPC and Cn...... NO their coefficients of isobaric thermal expansivities in the investigated temperature interval were obtained. The V CnNO volumes of Cn NO incorporated into DOPC bilayers showed linear dependencies on the Cn NO alkyl chain length at all measured temperatures. This allowed to calculate the component volume of the Cn...

Comparison of Quantitative Analysis of Image Logs for Shale Volume and Net to Gross Calculation of a Thinly Laminated Reservoir between VNG-NERGE and LAGIA-EGYPT

Directory of Open Access Journals (Sweden)

Ahmed Z. Nooh

2017-09-01

The gamma ray log data resolution is considerably lower than the FMI log to reflect accurate lithology changes in thinly bedded reservoirs. It has been found afterthought some calibrations and corrections on the FMI resistivity log, the new processed log is used for clay volume and net to gross calculation of the reservoir, indicating the potential of this log for analysis of thin beds. A comparison between VNG-NERGE, NORTH SEA WELL, NERWING and LAGIA-8, LAGIA, EGYPT indicates the calculation for shale volume at different intervals using FMI tools.

Thermal expansion and temperature variation of elastic constants of Li(H,D) and Na(H,D) systems

International Nuclear Information System (INIS)

Islam, A.K.M.A.; Hoque, M.T.

1994-11-01

An analysis of thermal expansion of Li(H,D) systems up to melting temperature has been performed using the theory of anharmonic lattice. The study has for the first time been extended to Na(H,D) systems where very little or no data are available. The calculated lattice constants of Li(H,D) systems show quite good agreement with experiment. The success of the present calculation with Li(H,D) and room temperature lattice constant data for Na(H,D) given an indication of the reliability of the computed lattice constants and thermal expansion coefficients for Na(H,D) systems. The study also allows us to predict the hitherto unknown lattice constants of Na(H,D) crystal at 0K. The temperature dependence of elastic constants for Li(H,D) systems has also been evaluated. Comparison with measurements shows the reliability of the present calculations. (author). 45 refs, 4 figs

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

Energy Technology Data Exchange (ETDEWEB)

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es [Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, Madrid (Spain)

2016-08-28

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP. Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.

Experimental determination of third-order elastic constants of diamond.

Science.gov (United States)

Lang, J M; Gupta, Y M

2011-03-25

To determine the nonlinear elastic response of diamond, single crystals were shock compressed along the [100], [110], and [111] orientations to 120 GPa peak elastic stresses. Particle velocity histories and elastic wave velocities were measured by using laser interferometry. The measured elastic wave profiles were used, in combination with published acoustic measurements, to determine the complete set of third-order elastic constants. These constants represent the first experimental determination, and several differ significantly from those calculated by using theoretical models.

Approximate Q.C.D. lower bound for the bag constant B

International Nuclear Information System (INIS)

Nielsen, H.B.

1978-01-01

Using an article by Savvidy from 1977 in which a state in Q.C.D. with lower energy than the perturbative vacuum was found, the author calculates an approximate lower bound for the M.I.T. bag constant B relative to the Q.C.D. coupling parameter Λ. With an M.I.T. bag constant Bsup(1/4)=145 MeV the author finds Λsub(P)<=0.89 GeV when the propagator of the gluon is used to renormalize the coupling constant. (Auth.)

Robust control for constant thrust rendezvous under thrust failure

Directory of Open Access Journals (Sweden)

Qi Yongqiang

2015-04-01

Full Text Available A robust constant thrust rendezvous approach under thrust failure is proposed based on the relative motion dynamic model. Firstly, the design problem is cast into a convex optimization problem by introducing a Lyapunov function subject to linear matrix inequalities. Secondly, the robust controllers satisfying the requirements can be designed by solving this optimization problem. Then, a new algorithm of constant thrust fitting is proposed through the impulse compensation and the fuel consumption under the theoretical continuous thrust and the actual constant thrust is calculated and compared by using the method proposed in this paper. Finally, the proposed method having the advantage of saving fuel is proved and the actual constant thrust switch control laws are obtained through the isochronous interpolation method, meanwhile, an illustrative example is provided to show the effectiveness of the proposed control design method.

Calculating the Ionization Constant of Functional Groups of Carboxyl Ion Exchangers

Science.gov (United States)

Meychik, N. R.; Stepanov, S. I.; Nikolaeva, Yu. I.

2018-02-01

The potentiometric titration of a weakly basic carboxyl cation exchanger, obtained via alkaline hydrolysis of an acrylonitrile copolymer with divinyl benzene (degree of crosslinking, 12%) in a wide range of variation in a solution of pH (2-12) and NaCl (concentration 0.01, 0.1, 0.5, 1 M), is considered. The maximum ion-exchange capacity of the ion exchanger for Na+ is determined (10.10 ± 0.088 mmol/g of the dry mass) and found to be independent of the solution's ionic strength. It is established that in the investigated range of NaCl concentrations and pH, the acid-base balance is adequately described by Gregor's equation. The parameters of this equation are calculated as a function of the NaCl concentration: p K a = 8.13 ± 0.04, n = 1.50 ± 0.02 for 0.01 M; p K a = 6.56 ± 0.04, n = 2.60 ± 0.07 for 0.1 M; and p K a = 5.66 ± 0.6, n = 2.62 ± 0.06 for 0.5 and 1 M. It is shown that to describe the acid-base balance correctly within the proposed model we must estimate the adequacy of the experimental and calculated values of the ion exchanger's capacity at each pH value according to the calculated parameters of Gregor's equation.

High resolution gas volume change sensor

International Nuclear Information System (INIS)

Dirckx, Joris J. J.; Aernouts, Jef E. F.; Aerts, Johan R. M.

2007-01-01

Changes of gas quantity in a system can be measured either by measuring pressure changes or by measuring volume changes. As sensitive pressure sensors are readily available, pressure change is the commonly used technique. In many physiologic systems, however, buildup of pressure influences the gas exchange mechanisms, thus changing the gas quantity change rate. If one wants to study the gas flow in or out of a biological gas pocket, measurements need to be done at constant pressure. In this article we present a highly sensitive sensor for quantitative measurements of gas volume change at constant pressure. The sensor is based on optical detection of the movement of a droplet of fluid enclosed in a capillary. The device is easy to use and delivers gas volume data at a rate of more than 15 measurements/s and a resolution better than 0.06 μl. At the onset of a gas quantity change the sensor shows a small pressure artifact of less than 15 Pa, and at constant change rates the pressure artifact is smaller than 10 Pa or 0.01% of ambient pressure

Quadrupole coupling constants and isomeric Moessbauer shifts for halogen-containing gold, platinum, niobium, tantalum and antimony compounds

International Nuclear Information System (INIS)

Poleshchuk, O. K.; Branchadell, V.; Ritter, R. A.; Fateev, A. V.

2008-01-01

We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis of the quality of the calculations that employ pseudo-potentials and all-electron basis sets for the halogen compounds was carried out. The zero order regular approximation (ZORA) method is shown to be a viable alternative for the calculation of halogen coupling constants in molecules. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of all metal nuclear quadrupole coupling constants. From Klopman's approach, it follows that the relationship between the electrostatic bonding and covalent depends on the nature of the central atom. The results on Moessbauer chemical shifts are also in a good agreement with the coordination number of the central atom.

Quadrupole coupling constants and isomeric Moessbauer shifts for halogen-containing gold, platinum, niobium, tantalum and antimony compounds

Energy Technology Data Exchange (ETDEWEB)

Poleshchuk, O. K., E-mail: poleshch@tspu.edu.ru [Tomsk State Pedagogical University (Russian Federation); Branchadell, V. [Universitat Autonoma de Barcelona, Departament de Quimica (Spain); Ritter, R. A.; Fateev, A. V. [Tomsk State Pedagogical University (Russian Federation)

2008-01-15

We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis of the quality of the calculations that employ pseudo-potentials and all-electron basis sets for the halogen compounds was carried out. The zero order regular approximation (ZORA) method is shown to be a viable alternative for the calculation of halogen coupling constants in molecules. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of all metal nuclear quadrupole coupling constants. From Klopman's approach, it follows that the relationship between the electrostatic bonding and covalent depends on the nature of the central atom. The results on Moessbauer chemical shifts are also in a good agreement with the coordination number of the central atom.

Calculation of absorbed doses in sphere volumes around the Mammosite using the Monte Carlo simulation code MCNPX

International Nuclear Information System (INIS)

Rojas C, E. L.

2008-01-01

The objective of this study is to investigate the changes observed in the absorbed doses in mammary gland tissue when irradiated with a equipment of high dose rate known as Mammosite and introducing material resources contrary to the tissue that constitutes the mammary gland. The modeling study is performed with the code MCNPX, 2005 version, the equipment and the mammary gland and calculating the absorbed doses in tissue when introduced small volumes of air or calcium in the system. (Author)

Novel method to calculate pulmonary compliance images in rodents from computed tomography acquired at constant pressures

International Nuclear Information System (INIS)

Guerrero, Thomas; Castillo, Richard; Sanders, Kevin; Price, Roger; Komaki, Ritsuko; Cody, Dianna

2006-01-01

Our goal was to develop a method for generating high-resolution three-dimensional pulmonary compliance images in rodents from computed tomography (CT) images acquired at a series of constant pressures in ventilated animals. One rat and one mouse were used to demonstrate this technique. A pre-clinical GE flat panel CT scanner (maximum 31 line-pairs cm -1 resolution) was utilized for image acquisition. The thorax of each animal was imaged with breath-holds at 2, 6, 10, 14 and 18 cm H 2 O pressure in triplicate. A deformable image registration algorithm was applied to each pair of CT images to map corresponding tissue elements. Pulmonary compliance was calculated on a voxel by voxel basis using adjacent pairs of CT images. Triplicate imaging was used to estimate the measurement error of this technique. The 3D pulmonary compliance images revealed regional heterogeneity of compliance. The maximum total lung compliance measured 0.080 (±0.007) ml air per cm H 2 O per ml of lung and 0.039 (±0.004) ml air per cm H 2 O per ml of lung for the rat and mouse, respectively. In this study, we have demonstrated a unique method of quantifying regional lung compliance from 4 to 16 cm H 2 O pressure with sub-millimetre spatial resolution in rodents

Deterministic constant-temperature dynamics for dissipative quantum systems

International Nuclear Information System (INIS)

Sergi, Alessandro

2007-01-01

A novel method is introduced in order to treat the dissipative dynamics of quantum systems interacting with a bath of classical degrees of freedom. The method is based upon an extension of the Nose-Hoover chain (constant temperature) dynamics to quantum-classical systems. Both adiabatic and nonadiabatic numerical calculations on the relaxation dynamics of the spin-boson model show that the quantum-classical Nose-Hoover chain dynamics represents the thermal noise of the bath in an accurate and simple way. Numerical comparisons, both with the constant-energy calculation and with the quantum-classical Brownian motion treatment of the bath, show that the quantum-classical Nose-Hoover chain dynamics can be used to introduce dissipation in the evolution of a quantum subsystem even with just one degree of freedom for the bath. The algorithm can be computationally advantageous in modelling, within computer simulation, the dynamics of a quantum subsystem interacting with complex molecular environments. (fast track communication)

Nanometer diameter measurements on silicon for determination of the Avogadro constant

International Nuclear Information System (INIS)

Kenny, M.J.; Morris, E.C.

1996-01-01

Full text: The kilogram is the only remaining fundamental unit within the SI system which is defined in terms of an artefact ( a Pt-Ir cylinder kept in Paris). It is proposed in the medium term to redefine the kilogram in terms of the Avogadro constant. By definition an Avogadro number of 12 C atoms weigh exactly 12 g, so the kilogram could be defined as the mass of 1000/12 12 C atoms if the Avogadro constant is known to an accuracy of 1 x 10 -8 . The preferred method for determination of the Avogadro constant is to use a highly polished 1 kg silicon sphere manufactured with roundness to within ±30 nm. The parameters to be measured are lattice spacing and atoms per unit cell, mass and volume. It is also necessary to know the nature and composition of surface impurities such as oxide and water. The nominal diameter of a 1 kg Si sphere is 94 mm. In order to obtain an accuracy of 1 x l0 -8 in volume, the diameter must be known to ± 0.3 nm i.e. within one atom. This requires optical interferometry against a precision etalon using stabilised laser light. The measurements are sensitive to many parameters particularly temperature. An instability of ±5 mK will be sufficient to cause the silicon to expand and the refractive index of air to change beyond the accuracy limit. In addition alignment of all optical components is critical. The interference fringes are collected on the CCD of a video camera and transferred to computer for processing. An accuracy of ±1 millifringe is required. If the lattice parameters are known, the mass of an atom is simply the product of atomic volume by density. The Avogadro constant is the ratio of molar mass to atom mass. The paper describes the apparatus which is being set up for this series of measurements, the parameters which have to be considered and the role of surface impurities in the determination of the density

Macroscopic optical constants of a cloud of randomly oriented nonspherical scatterers

International Nuclear Information System (INIS)

Borghese, F.; Denti, P.; Saija, R.; Toscano, G.; Sindoni, O.I.

1984-01-01

A method to calculate the macroscopic optical constants of a low-density medium consisting of a cloud of identical nonspherical scatterers is presented. The scatterers in the medium are clusters of dielectric spheres and the electromagnetic field scattered by each of the clusters is obtained as a superposition of multipole fields, as previously proposed by the authors. The transformation properties of the spherical multipoles under rotation allow the orientation-dependent terms in the expression for the forward-scattering amplitude of each of the clusters to be factored out. In this way the sum of the scattering amplitudes of the clusters with different orientations, needed to calculate the optical response of the medium, is greatly facilitated and admits a simple analytic expression in the case of randomly oriented clusters. Results of calculations of the optical constants for a few model media are presented

Calculating potential error in sodium MRI with respect to the analysis of small objects.

Science.gov (United States)

Stobbe, Robert W; Beaulieu, Christian

2018-06-01

To facilitate correct interpretation of sodium MRI measurements, calculation of error with respect to rapid signal decay is introduced and combined with that of spatially correlated noise to assess volume-of-interest (VOI) 23 Na signal measurement inaccuracies, particularly for small objects. Noise and signal decay-related error calculations were verified using twisted projection imaging and a specially designed phantom with different sized spheres of constant elevated sodium concentration. As a demonstration, lesion signal measurement variation (5 multiple sclerosis participants) was compared with that predicted from calculation. Both theory and phantom experiment showed that VOI signal measurement in a large 10-mL, 314-voxel sphere was 20% less than expected on account of point-spread-function smearing when the VOI was drawn to include the full sphere. Volume-of-interest contraction reduced this error but increased noise-related error. Errors were even greater for smaller spheres (40-60% less than expected for a 0.35-mL, 11-voxel sphere). Image-intensity VOI measurements varied and increased with multiple sclerosis lesion size in a manner similar to that predicted from theory. Correlation suggests large underestimation of 23 Na signal in small lesions. Acquisition-specific measurement error calculation aids 23 Na MRI data analysis and highlights the limitations of current low-resolution methodologies. Magn Reson Med 79:2968-2977, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Coenzyme B12 model studies: Equilibrium constants for the pH ...

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 114; Issue 1. Coenzyme B12 model studies: Equilibrium constants for the H-dependent axial ligation of benzyl(aquo)cobaloxime by various N- and S-donor ligands. D Sudarshan Reddy N Ravi Kumar Reddy V Sridhar S Satyanarayana. Inorganic and Analytical ...

Studies in stellar evolution. 3. The internal structure constants

International Nuclear Information System (INIS)

Hejlesen, P.M.

1987-01-01

This is the third paper in a series describing the results of extensive stellar evolution calculations. The internal structure constants k j (j = 2, 3, 4) have been computed for a fine grid of stellar models covering the HR-diagram from the zero-age main sequence to the subgiant region. These constants represent the influence of the internal structure on the disturbing potentials of stars, and they are needed for prediction of theoretical apsidal motion rates in close eccentric binaries as well as for other tidal effects. Results for four different initial chemical compositions are presented. The opacity tables by Cox and Stewart (1969) have been adopted, and a mixing length parameter of l/H p = 2.0 has been used throughout. The results are compared with previous calculations. A comparison with observational data for eclipsing binaries will be published elsewhere

Three dimensions transport calculations for PWR core; Calcul de coeur R.E.P. en transport 3D

Energy Technology Data Exchange (ETDEWEB)

Richebois, E

2000-07-01

The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

Three dimensions transport calculations for PWR core; Calcul de coeur R.E.P. en transport 3D

Energy Technology Data Exchange (ETDEWEB)

Richebois, E

2000-07-01

The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

The neutron physics constants bank of the I.V. Kurchatov Institute of Atomic Energy

International Nuclear Information System (INIS)

Yudkevich, M.S.

1987-01-01

This paper describes the structure and contents of a neutron physics constants bank consisting of libraries, service programs and data preparation codes for reactor calculations. Use of the bank makes the constants fully accessible to users. (author)

Determination of the Avogadro constant by the XRCD method using a 28Si-enriched sphere

Science.gov (United States)

Kuramoto, Naoki; Mizushima, Shigeki; Zhang, Lulu; Fujita, Kazuaki; Azuma, Yasushi; Kurokawa, Akira; Okubo, Sho; Inaba, Hajime; Fujii, Kenichi

2017-10-01

To determine the Avogadro constant N A by the x-ray crystal density method, the density of a 28Si-enriched crystal was determined by absolute measurements of the mass and volume of a 1 kg sphere manufactured from the crystal. The mass and volume were determined by an optical interferometer and a vacuum mass comparator, respectively. The sphere surface was characterized by x-ray photoelectron spectroscopy and spectroscopic ellipsometry to derive the mass and volume of the Si core of the sphere excluding the surface layers. From the mass and volume, the density of the Si core was determined with a relative standard uncertainty of 2.3  ×  10-8. By combining the Si core density with the lattice constant and the molar mass of the sphere reported by the International Avogadro Coordination (IAC) project in 2015, a new value of 6.022 140 84(15)  ×  1023 mol-1 was obtained for N A with a relative standard uncertainty of 2.4  ×  10-8. To make the N A value determined in this work usable for a future adjustment of the fundamental constants by the CODATA Task Group on Fundamental Constants, the correlation of the new N A value with the N A values determined in our previous works was examined. The correlation coefficients with the values of N A determined by IAC in 2011 and 2015 were estimated to be 0.07 and 0.28, respectively. The correlation of the new N A value with the N A value determined by IAC in 2017 using a different 28Si-enriched crystal was also examined, and the correlation coefficient was estimated to be 0.21.

Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

Science.gov (United States)

Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

2015-11-01

Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

FEDGROUP - A program system for producing group constants from evaluated nuclear data of files disseminated by IAEA

International Nuclear Information System (INIS)

Vertes, P.

1976-06-01

A program system for calculating group constants from several evaluated nuclear data files has been developed. These files are distributed by the Nuclear Data Section of IAEA. Our program system - FEDGROUP - has certain advantage over the well-known similar codes such as: 1. it requires only a medium sized computer />or approximately equal to 20000 words memory/, 2. it is easily adaptable to any type of computer, 3. it is flexible to the input evaluated nuclear data file and to the output group constant file. Nowadays, FEDGROUP calculates practically all types of group constants needed for reactor physics calculations by using the most frequent representations of evaluated data. (author)

GIS (Geographic Information Systems) based calculation on hydrocarbon generated volume: Amazon Basin example; O uso de SIG no calculo de hidrocarbonetos gerados: exemplo da Bacia do Amazonas

Energy Technology Data Exchange (ETDEWEB)

Pedrinha, Saulo; Simoes, Leonardo; Goncalves, Felix T.T.; Carneiro, Jason T.G. [Petroleum Geoscience Technology Ltda. (PGT), Rio de Janeiro, RJ (Brazil)

2008-07-01

The calculation of the volume of hydrocarbons generated from a particular source rock a sedimentary basin provides numerical data that help to better describe the petroleum system, and evaluate its potential. Among the various methodologies developed for calculating the volume of oil there is a proposal by Schmoker (1994), which has the advantage to take into account the occurrence of the source rock area in the basin, and the spatial variations in the main geological parameters. Using the tools of a GIS, through the manipulation of georeferred maps, it is possible to calculate the volume of oil generated in a way that would be virtually impossible by using punctual data, only. Even the discretiation maps in minors areas allows, via attribute table in the GIS, the application of a Monte Carlo simulation, which allows to incorporate all the uncertainties related to the input data in the calculation, obtaining distributions of volumes associated with various parts of the final map being integrated throughout the basin. Isopac and maturation maps (Gonzaga et al., 2000), along with TOC data from Barreirinha formation, Amazon Basin, have been scanned and georeferred and, once in the GIS database, were treated in order to spatially distribute the geological properties of the source rock. Then, such maps were handled in accordance with Schmoker (1994) method, leading to a map of mass and distribution of oil generated in the basin at the regional scale. (author)

Spectroscopic Constants for Selected Homonuclear Diatomic Molecules. Volume 2. K through Z

Science.gov (United States)

1976-02-16

Radiative Transfer 8, 1431-6 Theory, L. Szasz and G. McGinn, "Atomic and Molecular Calculations With the Pseudopotential Method. III. The Theory...Configuration Interaction. " J. Chem. Phy». 48, 434-9 (68. 48) L. Szasz and G. McGinn, "Atomic and Molecular Calculations With the...Singh and D. K. Rai. Indian J. Pure Appl. Phys. 2.475-8 (66. 38) L. Szasz and G. McGinn, "Atomic and Molecular Calculations With the

INFRARED SPECTRA AND OPTICAL CONSTANTS OF NITRILE ICES RELEVANT TO TITAN's ATMOSPHERE

International Nuclear Information System (INIS)

Moore, Marla H.; Hudson, Reggie; Ferrante, Robert F.; James Moore, W.

2010-01-01

Spectra and optical constants of nitrile ices known or suspected to be in Titan's atmosphere are presented from 2.0 to 333.3 μm (∼5000-30 cm -1 ). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan's winter pole. Ices studied are: HCN, hydrogen cyanide; C 2 N 2 , cyanogen; CH 3 CN, acetonitrile; C 2 H 5 CN, propionitrile; and HC 3 N, cyanoacetylene. For each of these molecules, we also report new cryogenic measurements of the real refractive index, n, determined in both the amorphous and crystalline phases at 670 nm. These new values have been incorporated into our optical constant calculations. Spectra were measured and optical constants were calculated for each nitrile at a variety of temperatures, including, but not limited to, 20, 35, 50, 75, 95, and 110 K, in both the amorphous phase and the crystalline phase. This laboratory effort used a dedicated FTIR spectrometer to record transmission spectra of thin-film ice samples. Laser interference was used to measure film thickness during condensation onto a transparent cold window attached to the tail section of a closed-cycle helium cryostat. Optical constants, real (n) and imaginary (k) refractive indices, were determined using Kramers-Kronig analysis. Our calculation reproduces the complete spectrum, including all interference effects.

Determination of the π3He3H coupling constant

International Nuclear Information System (INIS)

Nichitiu, F.; Sapozhnikov, M.G.

1977-01-01

Despersion relations for the real part of the antisymmetric amplitude of the π +-3 He scattering have been used in order to determine the π 3 He 3 H coupling constant. The coupling constant value determined by this method is larger than the elementary pion-nucleon coupling constant, but is in good agreement with the value obtained by another method. The obtained value is f 2 sub(π 3 He 3 H) = 0.12+-0.01. Shown is the importance of using the Coulomb corrections for dispersion relation calculations because the value of π 3 He 3 H coupling constant obtained with corrected total cross sections is larger by about 0.014 than the one obtained without these corrections. The best energy ranges for future π 3 He experiments are commented

Piezooptical constants of Rochelle salt crystals

OpenAIRE

V.Yo. Stadnyk; M.O. Romanyuk; V.Yu. Kurlyak; V.F.Vachulovych

2000-01-01

The influence of uniaxial mechanical pressure applied along the principal axes and the corresponding bisectors on the birefringent properties of Rochelle salt (RS) crystals are studied. The temperature (77-300 K) and spectral (300-700 nm) dependencies of the effective and absolute piezooptical constants of the RS crystals are calculated. The intercept of dispersion curves of is revealed in the region of the birefringence sign inversion. This testifies that the anizotropy of the piezooptical ...

Cosmological Hubble constant and nuclear Hubble constant

International Nuclear Information System (INIS)

Horbuniev, Amelia; Besliu, Calin; Jipa, Alexandru

2005-01-01

The evolution of the Universe after the Big Bang and the evolution of the dense and highly excited nuclear matter formed by relativistic nuclear collisions are investigated and compared. Values of the Hubble constants for cosmological and nuclear processes are obtained. For nucleus-nucleus collisions at high energies the nuclear Hubble constant is obtained in the frame of different models involving the hydrodynamic flow of the nuclear matter. Significant difference in the values of the two Hubble constant - cosmological and nuclear - is observed

Geometrical contributions to the exchange constants: Free electrons with spin-orbit interaction

Science.gov (United States)

Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy

2017-05-01

Using thermal quantum field theory, we derive an expression for the exchange constant that resembles Fukuyama's formula for orbital magnetic susceptibility (OMS). Guided by this formal analogy between the exchange constant and OMS, we identify a contribution to the exchange constant that arises from the geometrical properties of the band structure in mixed phase space. We compute the exchange constants for free electrons and show that the geometrical contribution is generally important. Our formalism allows us to study the exchange constants in the presence of spin-orbit interaction. Thereby, we find sizable differences between the exchange constants of helical and cycloidal spin spirals. Furthermore, we discuss how to calculate the exchange constants based on a gauge-field approach in the case of the Rashba model with an additional exchange splitting, and we show that the exchange constants obtained from this gauge-field approach are in perfect agreement with those obtained from the quantum field theoretical method.

Substep methods for burnup calculations with Bateman solutions

International Nuclear Information System (INIS)

Isotalo, A.E.; Aarnio, P.A.

2011-01-01

Highlights: → Bateman solution based depletion requires constant microscopic reaction rates. → Traditionally constant approximation is used for each depletion step. → Here depletion steps are divided to substeps which are solved sequentially. → This allows piecewise constant, rather than constant, approximation for each step. → Discretization errors are almost completely removed with only minor slowdown. - Abstract: When material changes in burnup calculations are solved by evaluating an explicit solution to the Bateman equations with constant microscopic reaction rates, one has to first predict the development of the reaction rates during the step and then further approximate these predictions with their averages in the depletion calculation. Representing the continuously changing reaction rates with their averages results in some error regardless of how accurately their development was predicted. Since neutronics solutions tend to be computationally expensive, steps in typical calculations are long and the resulting discretization errors significant. In this paper we present a simple solution to reducing these errors: the depletion steps are divided to substeps that are solved sequentially, allowing finer discretization of the reaction rates without additional neutronics solutions. This greatly reduces the discretization errors and, at least when combined with Monte Carlo neutronics, causes only minor slowdown as neutronics dominates the total running time.

Coupling constants deduced for the resonances in kaon photo-production