WorldWideScience

Sample records for calculational constants volume

  1. Calculating Skempton constant of aquifer from volume strain and water level response to seismic waves at Changping seismic station

    Institute of Scientific and Technical Information of China (English)

    YAN Rui; CHEN Yong; GAO Fu-wang; HUANG Fu-qiong

    2008-01-01

    Based on linear poroelastic theory of ideal poroelastic media, we apply the mathematic expression between pore pressure and volume strain for well-aquifer system to analyzing the observed data of water level and volume strain changes aroused by Sumatra Ms8.7 (determined by China Seismic Networks Center) seismic waves at Changping, Beijing, station on December 26, 2004 from both time and frequency domain. The response coefficients of water level fluctuation to volume strain are also calculated when seismic waves were passing through confined aquifer. A method for estimating Skempton constant B is put forward, which provide an approach for understanding of the characteristics of aquifer.

  2. Calculation of difference in heat capacities at constant pressure and constant volume with the aid of the empirical Nernst and Lindemann equation

    Science.gov (United States)

    Leontev, K. L.

    1981-07-01

    An expression is obtained for heat capacity differences of materials at a constant pressure and volume, on the basis of the rigorous thermodynamic equation (Kittel, 1976), and by using the Grueneisen law (Kikoin and Kikoin, 1976) of constancy of the ratio of the cubic expansion coefficient to the molar heat capacity. Conditions are determined, where the empirical Nernst and Lindemann (Filippov, 1967) equation is regarded as rigorous.

  3. Calculation of Thermochemical Constants of Propellants

    Directory of Open Access Journals (Sweden)

    K. P. Rao

    1979-01-01

    Full Text Available A method for calculation of thermo chemical constants and products of explosion of propellants from the knowledge of molecular formulae and heats of formation of the ingredients is given. A computer programme in AUTOMATH-400 has been established for the method. The results of application of the method for a number of propellants are given.

  4. Daylight calculations using constant luminance curves

    Energy Technology Data Exchange (ETDEWEB)

    Betman, E. [CRICYT, Mendoza (Argentina). Laboratorio de Ambiente Humano y Vivienda

    2005-02-01

    This paper presents a simple method to manually estimate daylight availability and to make daylight calculations using constant luminance curves calculated with local illuminance and irradiance data and the all-weather model for sky luminance distribution developed in the Atmospheric Science Research Center of the University of New York (ARSC) by Richard Perez et al. Work with constant luminance curves has the advantage that daylight calculations include the problem's directionality and preserve the information of the luminous climate of the place. This permits accurate knowledge of the resource and a strong basis to establish conclusions concerning topics related to the energy efficiency and comfort in buildings. The characteristics of the proposed method are compared with the method that uses the daylight factor. (author)

  5. Flow Rate Calculation in the Auto Air Leakage Volume Test System Based on Constant Pressure Method%基于恒压法的汽车整车漏风量测试系统流量计算

    Institute of Scientific and Technical Information of China (English)

    李亚; 赵鑫; 李振亮; 许玮

    2013-01-01

    An auto air leakage volume test system based on constant pressure method was designed. Using standard orifice plate as throttle device,after testing some original data such as the differential pressure between both sides of the throttle device,temperature of the dry-bulb and the wet-bulb,and so on,the auto air leakage volume can be calculated. The formulas and methods involved were demonstrated in detail and the experiment was designed based on an analysis of the measurement theory. According to the result of the experiment,this method proved stable and reliable and can satisfy the requirement of the measurement.%  设计了基于恒压法的汽车整车漏风量测试系统。采用标准孔板作为节流件,通过测量节流件上下游的压力差、干球温度和湿球温度等基础数据,经过计算可得到整车漏风量。在分析测量原理的基础上,详细给出了计算漏风量的公式和方法,并进行了实验。实验结果表明,该计算方法稳定可靠,可满足测量要求。

  6. Calculation of individual isotope equilibrium constants for geochemical reactions

    Science.gov (United States)

    Thorstenson, D.C.; Parkhurst, D.L.

    2004-01-01

    Theory is derived from the work of Urey (Urey H. C. [1947] The thermodynamic properties of isotopic substances. J. Chem. Soc. 562-581) to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by ?? = (Kex)1/n, where n is the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example 13C16O18O and 1H2H18O. The equilibrium constants of the isotope exchange reactions can be expressed as ratios of individual isotope equilibrium constants for geochemical reactions. Knowledge of the equilibrium constant for the dominant isotopic species can then be used to calculate the individual isotope equilibrium constants. Individual isotope equilibrium constants are calculated for the reaction CO2g = CO2aq for all species that can be formed from 12C, 13C, 16O, and 18O; for the reaction between 12C18 O2aq and 1H218Ol; and among the various 1H, 2H, 16O, and 18O species of H2O. This is a subset of a larger number of equilibrium constants calculated elsewhere (Thorstenson D. C. and Parkhurst D. L. [2002] Calculation of individual isotope equilibrium constants for implementation in geochemical models. Water-Resources Investigation Report 02-4172. U.S. Geological Survey). Activity coefficients, activity-concentration conventions for the isotopic variants of H2O in the solvent 1H216Ol, and salt effects on isotope fractionation have been included in the derivations. The effects of nonideality are small because of the chemical similarity of different isotopic species of the same molecule or ion. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation

  7. Osmosis at constant volume. Negative pressure

    CERN Document Server

    Zupanovic, Pasko; Brumen, Milan; Fajmut, Ales; Juretic, Davor

    2009-01-01

    A thermodynamic state of solvent and solution separated with an elastic semipermeable membrane, in the box with a fixed volume, is considered. It is shown that the minimum of the free energy is accompanied by the compression of the solution and tension of the solvent caused by the transfer of solvent molecules into compartment with solution. The tensile state of the solvent is described in terms of negative pressure. It is found that the negative pressure as well as compression pressure is of the order of osmotic pressure given by van't Hoff equation. It is proposed that this mechanism could be responsible for the water uptake in tall trees.

  8. Calculation of Hamaker constants in non-aqueous fluid media

    Energy Technology Data Exchange (ETDEWEB)

    BELL,NELSON S.; DIMOS,DUANE B.

    2000-05-09

    Calculations of the Hamaker constants representing the van der Waals interactions between conductor, resistor and dielectric materials are performed using Lifshitz theory. The calculation of the parameters for the Ninham-Parsegian relationship for several non-aqueous liquids has been derived based on literature dielectric data. Discussion of the role of van der Waals forces in the dispersion of particles is given for understanding paste formulation. Experimental measurements of viscosity are presented to show the role of dispersant truncation of attractive van der Waals forces.

  9. Calculation of hyperfine coupling constant by symmetry adapted cluster expansion configuration interaction theory. II. Anisotropic constants

    Science.gov (United States)

    Momose, Takamasa; Yamaguchi, Makoto; Shida, Tadamasa

    1990-11-01

    Following the previous work on the isotropic hyperfine coupling constants (HFCCs) of polyatomic radicals the symmetry adapted cluster expansion-configuration interaction (SAC-CI) theory is applied to calculate anisotropic HFCCs also. The results are compared with available experimental data from diatomic to polyatomic radicals such as the vinoxy. For radicals consisting of only the first row atoms Dunning's double zeta (DZ) basis set is shown to be adequate, but for those containing the second row atoms inclusion of polarization functions is required. Compared with the isotropic HFCC the calculation of the anisotropic HFCC is less formidable. However, ignorance of electron correlation causes serious disagreements with experimental data.

  10. Measured and Calculated Volumes of Wetland Depressions

    Data.gov (United States)

    U.S. Environmental Protection Agency — Measured and calculated volumes of wetland depressions This dataset is associated with the following publication: Wu, Q., and C. Lane. Delineation and quantification...

  11. 40 CFR 86.519-90 - Constant volume sampler calibration.

    Science.gov (United States)

    2010-07-01

    ... by EPA for both PDP (Positive Displacement Pump) and CFV (Critical Flow Venturi) are outlined below... establish the flow rate of the constant volume sampler pump. All the parameters related to the pump are simultaneously measured with the parameters related to a flowmeter which is connected in series with the...

  12. Theoretical calculations of hyperfine coupling constants for muoniated butyl radicals.

    Science.gov (United States)

    Chen, Ya Kun; Fleming, Donald G; Wang, Yan Alexander

    2011-04-01

    The hyperfine coupling constants (HFCCs) of all the butyl radicals that can be produced by muonium (Mu) addition to butene isomers (1- and 2-butene and isobutene) have been calculated, to compare with the experimental results for the muon and proton HFFCs for these radicals reported in paper II (Fleming, D. G.; et al. J. Phys. Chem. A 2011, 10.1021/jp109676b) that follows. The equilibrium geometries and HFCCs of these muoniated butyl radicals as well as their unsubstituted isotopomers were treated at both the spin-unrestricted MP2/EPR-III and B3LYP/EPR-III levels of theory. Comparisons with calculations carried out for the EPR-II basis set have also been made. All calculations were carried out in vacuo at 0 K only. A C-Mu bond elongation scheme that lengthens the equilibrium C-H bond by a factor of 1.076, on the basis of recent quantum calculations of the muon HFCCs of the ethyl radical, has been exploited to determine the vibrationally corrected muon HFCCs. The sensitivity of the results to small variations around this scale factor was also investigated. The computational methodology employed was "benchmarked" in comparisons with the ethyl radical, both with higher level calculations and with experiment. For the β-HFCCs of interest, compared to B3LYP, the MP2 calculations agree better with higher level theories and with experiment in the case of the eclipsed C-Mu bond and are generally deemed to be more reliable in predicting the equilibrium conformations and muon HFCCs near 0 K, in the absence of environmental effects. In some cases though, the experimental results in paper II demonstrate that environmental effects enhance the muon HFCC in the solid phase, where much better agreement with the experimental muon HFCCs near 0 K is found from B3LYP than from MP2. This seemingly better level of agreement is probably fortuitous, due to error cancellations in the DFT calculations, which appear to mimic these environmental effects. For the staggered proton HFCCs of the

  13. On the structure constants of volume preserving diffeomorphism algebra

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Matsuo [Hirosaki University, Department of Natural Science, Faculty of Education, Hirosaki, Aomori (Japan)

    2014-05-15

    Regularizing a volume preserving diffeomorphism (VPD) is equivalent to a long standing problem, namely regularizing a Nambu-Poisson bracket. In this paper, as a first step toward regularizing VPD, we find general complete independent bases of VPD algebra. Especially, we find a complete independent basis that gives simple structure constants, where three area preserving diffeomorphism algebras are manifest. This implies that an algebra that regularizes a VPD algebra should include three u(N) Lie algebras. (orig.)

  14. 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.

  15. First-Principles Calculation of Static Equation of State and Elastic Constants for GaSe

    Institute of Scientific and Technical Information of China (English)

    ZHANG Dong-Wen; JIN Feng-Tao; YUAN Jian-Min

    2006-01-01

    @@ The all-electron full potential augmented plane-wave plus local orbital (APW+1o) method with the local-density approximation (LDA) is used to calculate the static equation of state (EOS) and elastic constants of crystalline GaSe. After the full relaxation of atomic positions, the calculated band structure at ambient pressure is consistent with the experimental data to the extent expected to give the known limits of LDA one-electron energies. The equilibrium lattice parameters found here exhibit the usual LDA-induced contraction. However, constrained with the experimental cell volume, the interlayer separation exhibits an expansion due to the LDA underestimate of the weak interlayer bonding. The calculated values of elastic constants are in good agreement with acoustic measurements. The pressure derivatives of the lattice constants derived from the theoretical elastic constants are in very good agreement with x-ray spectra measurements. Two analytical EOSs have been determined at pressures up to 4.5 GPa. The pressure evolution of the structure indicates that the layer thickness decreasesslightly under pressure.

  16. Ab initio calculation of the NMR shielding constants for histamine

    Science.gov (United States)

    Mazurek, A. P.; Dobrowolski, J. Cz.; Sadlej, J.

    1997-12-01

    The gage-independent atomic orbital (GIAO) approach is used within the coupled Hartree-Fock approximation to compute the 1H, 13C and 15N NMR shielding constants in two tautomeric forms of both the histamine molecule and its protonated form. An analysis of the results shows that the protonation on the end of the chain changes its nitrogen shielding constants of the pyridine and pyrrole type. These changes are much higher for the N(3)-H than for the N(1)-H tautomer.

  17. Molecular dynamics simulations to calculate glass transition temperature and elastic constants of novel polyethers.

    Science.gov (United States)

    Sarangapani, Radhakrishnan; Reddy, Sreekantha T; Sikder, Arun K

    2015-04-01

    Molecular dynamics simulations studies are carried out on hydroxyl terminated polyethers that are useful in energetic polymeric binder applications. Energetic polymers derived from oxetanes with heterocyclic side chains with different energetic substituents are designed and simulated under the ensembles of constant particle number, pressure, temperature (NPT) and constant particle number, volume, temperature (NVT). Specific volume of different amorphous polymeric models is predicted using NPT-MD simulations as a function of temperature. Plots of specific volume versus temperature exhibited a characteristic change in slope when amorphous systems change from glassy to rubbery state. Several material properties such as Young's, shear, and bulk modulus, Poisson's ratio, etc. are predicted from equilibrated structures and established the structure-property relations among designed polymers. Energetic performance parameters of these polymers are calculated and results reveal that the performance of the designed polymers is comparable to the benchmark energetic polymers like polyNIMMO, polyAMMO and polyBAMO. Overall, it is worthy remark that this molecular simulations study on novel energetic polyethers provides a good guidance on mastering the design principles and allows us to design novel polymers of tailored properties.

  18. Buchdahl's glass dispersion coefficients calculated from Schott equation constants.

    Science.gov (United States)

    Reardon, P J; Chipman, R A

    1989-08-15

    A method for the rapid evaluation of Buchdahl's dispersion coefficients at an arbitrary base wavelength given the Schott equation constants is presented. Buchdahl's chromatic coordinate transformation is performed on the Schott equation for the refractive index. A Taylor series expansion of the transformed Schott equation is then equated to the square of the Buchdahl dispersion model. Equations for Buchdahl's dispersion coefficients are then obtained for any base wavelength by matching the power of Buchdahl's chromatic coordinate omega out to fourth order.

  19. Rate Constant Calculation for Thermal Reactions Methods and Applications

    CERN Document Server

    DaCosta, Herbert

    2011-01-01

    Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-preci

  20. 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.

  1. Improving the calculation of magnetic coupling constants in MRPT methods.

    Science.gov (United States)

    Spivak, Mariano; Angeli, Celestino; Calzado, Carmen J; de Graaf, Coen

    2014-09-05

    The magnetic coupling in transition metal compounds with more than one unpaired electron per magnetic center has been studied with multiconfigurational perturbation theory. The usual shortcomings of these methodologies (severe underestimation of the magnetic coupling) have been overcome by describing the Slater determinants with a set of molecular orbitals that maximally resemble the natural orbitals of a high-level multiconfigurational reference configuration interaction calculation. These orbitals have significant delocalization tails onto the bridging ligands and largely increase the coupling strengths in the perturbative calculation.

  2. Monte Carlo Simulation Calculation of Critical Coupling Constant for Continuum \\phi^4_2

    OpenAIRE

    Loinaz, Will; Willey, R. S.

    1997-01-01

    We perform a Monte Carlo simulation calculation of the critical coupling constant for the continuum {\\lambda \\over 4} \\phi^4_2 theory. The critical coupling constant we obtain is [{\\lambda \\over \\mu^2}]_crit=10.24(3).

  3. Effective method for calculation of the analytic QCD coupling constant

    CERN Document Server

    Alekseev, A Yu

    2002-01-01

    The analytic running coupling of strong interaction alpha sub a sub n for initial standard perturbative approximations up to three-loop order is studied. The nonperturbative contributions to alpha sub a sub n are obtained in an explicit form. They are shown to be represented in the form of the expansion in the inverse powers of Euclidean momentum squared. It is shown that two-loop and three-loop-order corrections result in partial compensation of one-loop-order leading in the ultraviolet region nonperturbative contribution of the form 1/q sup 2. On basis of the stated expansion the effective method for calculation of the analytic running coupling is developed for all q > LAMBDA. The comparative analysis of the perturbative and nonperturbative contributions is carried out in the momentum dependence of alpha sub a sub n and its perturbative component for one - three-loop cases leads to a conclusion on higher loop stability of the analytic running coupling and its low dependence on the n sub f -threshold matchin...

  4. Elastic constants and thermodynamic properties of Mg2SixSn1-x from first-principles calculations

    Institute of Scientific and Technical Information of China (English)

    Liu Na-Na; Song Ren-Bo; Du Da-Wei

    2009-01-01

    This paper stuides the elastic constants and some thermodynamic properties of Mg2SixSn1-x (x = 0, 0.25, 0.5, 0.75, 1) compounds by first-principles total energy calculations using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation for the exchange and correlation potential. The elastic constants of Mg2SixSn1-x were calculated. It shows that, at 273 K, the elastic constants of Mg2Si and Mg2Sn are well consistent with previous experimental data. The isotropy decreases with increasing Sn content. The dependences of the elastic constants, the bulk modulus, the shear modulus and the Debye temperatures of Mg2Si and Mg2Si0.5Sn0.5 on pressure were discussed. Through the quasi-harmonic Debye model, in which phononic effects were considered, the specific heat capacities of Mg2SixSn1-x at constant volume and constant pressure were calculated. The calculated specific heat capacities are well consistent with the previous experimental data.

  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…

  6. Elastic constants of Al and TiN calculated by ab initio method

    Institute of Scientific and Technical Information of China (English)

    张铭; 申江; 何家文

    2001-01-01

    The elastic constants of Al single crystal were calculated by ab initio method for calibration. Three deformation directions were selected in order to obtain the different constants of c11, c12 and c44. The cohesion energy curves of the three deformation directions were calculated. The results of the second order partial differential at the equilibrium point of the cohesion energy curve provide the elastic constants of the Al single crystal. The changes of crystal symmetry and lattice can lead to the deviations of the calculated cohesion energy curves and the accurate elastic constants can not be obtained, but when the correction is taken into calculation, the calculated results are very close to the literature data. It is very difficult to obtain the elastic constants of thin films by experiment and the data from the handbook are scattered in a large scale. However, the elastic constants calculated by this method can be served as a standard. Though the errors of TiN elastic constants calculated by this method are a little higher than that for Al, the results are acceptable.

  7. Web based brain volume calculation for magnetic resonance images.

    Science.gov (United States)

    Karsch, Kevin; Grinstead, Brian; He, Qing; Duan, Ye

    2008-01-01

    Brain volume calculations are crucial in modern medical research, especially in the study of neurodevelopmental disorders. In this paper, we present an algorithm for calculating two classifications of brain volume, total brain volume (TBV) and intracranial volume (ICV). Our algorithm takes MRI data as input, performs several preprocessing and intermediate steps, and then returns each of the two calculated volumes. To simplify this process and make our algorithm publicly accessible to anyone, we have created a web-based interface that allows users to upload their own MRI data and calculate the TBV and ICV for the given data. This interface provides a simple and efficient method for calculating these two classifications of brain volume, and it also removes the need for the user to download or install any applications.

  8. Calculations of the indirect nuclear spin-spin coupling constants of PbH4

    DEFF Research Database (Denmark)

    Kirpekar, Sheela; Sauer, Stephan P. A.

    1999-01-01

    We report ab initio calculations of the indirect nuclear spin-spin coupling constants of PbH4 using a basis set which was specially optimized for correlated calculations of spin-spin coupling constants. All nonrelativistic contributions and the most important part of the spin-orbit correction were...... approximation and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes. The effects of nuclear motion were investigated by calculating the coupling constants as a function of the totally symmetric stretching coordinate. We find that the Fermi contact term...

  9. Implementation of a microcanonical variational transition state theory for direct dynamics calculations of rate constants

    Institute of Scientific and Technical Information of China (English)

    王艳; 钱英; 冯文林; 刘若庄

    2003-01-01

    An implementation of the variational quantum RRKM program is presented to utilize the direct ab initio dynamics approach for calculating k(E, J), k(E) and k(T) within the framework of the microcanonical transition state (μTST) and microcanonical variational TST (μVT) theories. An algorithm including tunneling contributions in Beyer-Swinehart method for calculating microcanonical rate constants is also proposed. An efficient piece-wise interpolation method is developed to evaluate the Boltzmann integral in calculation of thermal rate constants. Calculations on several test reactions, namely the H(D)2CO→H(D)2 + CO, CH2CO→CH2 + CO and CH4 + H→CH3 + H2 reactions, show that the results are in good agreement with the previous rate constants calculations. This approach would require much less computational resource.

  10. Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects.

    Science.gov (United States)

    Filatov, Michael; Cremer, Dieter

    2004-06-22

    A new method for calculating the indirect nuclear spin-spin coupling constant within the regular approximation to the exact relativistic Hamiltonian is presented. The method is completely analytic in the sense that it does not employ numeric integration for the evaluation of relativistic corrections to the molecular Hamiltonian. It can be applied at the level of conventional wave function theory or density functional theory. In the latter case, both pure and hybrid density functionals can be used for the calculation of the quasirelativistic spin-spin coupling constants. The new method is used in connection with the infinite-order regular approximation with modified metric (IORAmm) to calculate the spin-spin coupling constants for molecules containing heavy elements. The importance of including exact exchange into the density functional calculations is demonstrated.

  11. The calculation of indirect nuclear spin-spin coupling constants in large molecules.

    Science.gov (United States)

    Watson, Mark A; Sałek, Paweł; Macak, Peter; Jaszuński, Michał; Helgaker, Trygve

    2004-09-20

    We present calculations of indirect nuclear spin-spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear-scaling techniques in the evaluation of the Coulomb and exchange-correlation contributions to the electronic energy, allow us to study indirect spin-spin couplings in molecules of biological interest, without having to construct artificial model systems. In addition to presenting a statistical analysis of the large number of short-range coupling constants in large molecular systems, we analyse the asymptotic dependence of the indirect nuclear spin-spin coupling constants on the internuclear separation. In particular, we demonstrate that, in a sufficiently large one-electron basis set, the indirect spin-spin coupling constants become proportional to the inverse cube of the internuclear separation, even though the diamagnetic and paramagnetic spin-orbit contributions to the spin-spin coupling constants separately decay as the inverse square of this separation. By contrast, the triplet Fermi contact and spin-dipole contributions to the indirect spin-spin coupling constants decay exponentially and as the inverse cube of the internuclear separation, respectively. Thus, whereas short-range indirect spin-spin coupling constants are usually dominated by the Fermi contact contribution, long-range coupling constants are always dominated by the negative diamagnetic spin-orbit contribution and by the positive paramagnetic spin-orbit contribution, with small spin-dipole and negligible Fermi contact contributions.

  12. A Calculation Approach to Elastic Constants of Crystallines at High Pressure and Finite Temperature

    Institute of Scientific and Technical Information of China (English)

    向士凯; 蔡灵仓; 张林; 经福谦

    2002-01-01

    Elastic constants of Na and Li metals are calculated successfully for temperatures up to 350K and pressures up to 30 GPa using a scheme without involving any adjustable parameter. Elastic constants are assumed to depend only on an effective pair potential that is only determined by the average interatomic distance. Temperature has an effect on elastic constants by way of charging the equilibrium. The elastic constants can be obtained by fitting the relationship between total energy and strain tensor using the new set of lattice parameters obtained by calculating displacement of atoms at the finite temperature and at a fixed pressure. The relationship between the effective pair potential and the interatomic distance is fitted by using a series of data of cohesive energy corresponding to lattice parameters.

  13. Accurate mass replacement method for the sediment concentration measurement with a constant volume container

    Science.gov (United States)

    Ban, Yunyun; Chen, Tianqin; Yan, Jun; Lei, Tingwu

    2017-04-01

    The measurement of sediment concentration in water is of great importance in soil erosion research and soil and water loss monitoring systems. The traditional weighing method has long been the foundation of all the other measuring methods and instrument calibration. The development of a new method to replace the traditional oven-drying method is of interest in research and practice for the quick and efficient measurement of sediment concentration, especially field measurements. A new method is advanced in this study for accurately measuring the sediment concentration based on the accurate measurement of the mass of the sediment-water mixture in the confined constant volume container (CVC). A sediment-laden water sample is put into the CVC to determine its mass before the CVC is filled with water and weighed again for the total mass of the water and sediments in the container. The known volume of the CVC, the mass of sediment-laden water, and sediment particle density are used to calculate the mass of water, which is replaced by sediments, therefore sediment concentration of the sample is calculated. The influence of water temperature was corrected by measuring water density to determine the temperature of water before measurements were conducted. The CVC was used to eliminate the surface tension effect so as to obtain the accurate volume of water and sediment mixture. Experimental results showed that the method was capable of measuring the sediment concentration from 0.5 up to 1200 kg m‑3. A good liner relationship existed between the designed and measured sediment concentrations with all the coefficients of determination greater than 0.999 and the averaged relative error less than 0.2%. All of these seem to indicate that the new method is capable of measuring a full range of sediment concentration above 0.5 kg m‑3 to replace the traditional oven-drying method as a standard method for evaluating and calibrating other methods.

  14. On the Calculation of Reactor Time Constants Using the Monte Carlo Method

    Energy Technology Data Exchange (ETDEWEB)

    Leppaenen, Jaakko [VTT Technical Research Centre of Finland, P.O. Box 1000, FI-02044 VTT (Finland)

    2008-07-01

    Full-core reactor dynamics calculation involves the coupled modelling of thermal hydraulics and the time-dependent behaviour of core neutronics. The reactor time constants include prompt neutron lifetimes, neutron reproduction times, effective delayed neutron fractions and the corresponding decay constants, typically divided into six or eight precursor groups. The calculation of these parameters is traditionally carried out using deterministic lattice transport codes, which also produce the homogenised few-group constants needed for resolving the spatial dependence of neutron flux. In recent years, there has been a growing interest in the production of simulator input parameters using the stochastic Monte Carlo method, which has several advantages over deterministic transport calculation. This paper reviews the methodology used for the calculation of reactor time constants. The calculation techniques are put to practice using two codes, the PSG continuous-energy Monte Carlo reactor physics code and MORA, a new full-core Monte Carlo neutron transport code entirely based on homogenisation. Both codes are being developed at the VTT Technical Research Centre of Finland. The results are compared to other codes and experimental reference data in the CROCUS reactor kinetics benchmark calculation. (author)

  15. Direct correlation between free volume and dielectric constant in a fluorine-containing polyimide blend

    Science.gov (United States)

    Ramani, R.; Ramachandran, R.; Amarendra, G.; Alam, S.

    2015-06-01

    The dielectric constant of fluorinated polyimides and their blends is known to decrease with increase in free volume due to decrease in the number of polarizable groups per unit volume. Interestingly, we report here a polyimide which when blended with a fluoro- polymer showed a positive deviation of dielectric constant with free volume. In our experiment, we have used a blend of poly(ether imide) and poly(vinylidene fluorine-co-hexafluoropropylene) and the interaction between them was studied using FTIR, XRD, TGA and SEM. The blend was investigated by PALS, DB and DEA. Surprisingly, with the increase in the free volume content in this blend, the dielectric constant also increases. This change is attributed to additional space available for the polarizable groups to orient themselves to the applied electric field.

  16. Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy

    Science.gov (United States)

    Piccini, GiovanniMaria; Alessio, Maristella

    2016-01-01

    Abstract The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry. We present a divide‐and‐conquer strategy that departs from the potential energy surfaces obtained by standard density functional theory with inclusion of dispersion. The energies of the reactant and transition structures are refined by wavefunction‐type calculations for the reaction site. Thermal effects and entropies are calculated from vibrational partition functions, and the anharmonic frequencies are calculated separately for each vibrational mode. This method is applied to a key reaction of an industrially relevant catalytic process, the methylation of small alkenes over zeolites. The calculated reaction rate constants (free energies), pre‐exponential factors (entropies), and enthalpy barriers show that our computational strategy yields results that agree with experiment within chemical accuracy limits (less than one order of magnitude). PMID:27008460

  17. Elastic Constants of Na and K from Non-parameter Perturbation Calculation

    Institute of Scientific and Technical Information of China (English)

    陈军; 经福谦; 陈栋泉; 张景琳; 段素清

    2001-01-01

    Combining a linear muffin-tin orbital method, which can be used to calculate the total energy and pressure of solids in a self-consistent manner, with a generalized elastic energy equation, a non-parameter perturbation method has been proposed to compute the elastic constant for cubic metals. The pressure dependence of the shear modulus and bulk modulus forNa and K was calculated. It was found that the computed results agree well with experiments.

  18. The mass of the {delta} resonance in a finite volume: fourth-order calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hoja, Dominik; Rusetsky, Akaki [Helmholtz-Institut fuer Strahlen- und Kernphysik (Theorie), Universitaet Bonn (Germany); Bethe Center for Theoretical Physics, Universitaet Bonn (Germany); Bernard, Veronique [Universite Louis Pasteur, Laboratoire de Physique Theorique (Germany); Meissner, Ulf G. [Helmholtz-Institut fuer Strahlen- und Kernphysik (Theorie), Universitaet Bonn (Germany); Bethe Center for Theoretical Physics, Universitaet Bonn (Germany); Institut fuer Kernphysik und Juelich Center for Hadron Physics, Forschungszentrum Juelich (Germany)

    2009-07-01

    The self-energy of the {delta} resonance in a finite volume is calculated by using chiral effective field theory with explicit spin-3/2 fields. The calculations are performed up-to-and-including fourth order in the small scale expansion and yield an explicit parameterization of the energy spectrum of the interacting {pi}N pair in a finite box in terms of both the quark mass and the box size L. We show that finite-volume corrections are sizable at small quark masses. The values of certain low-energy constants are extracted from fitting to the available data in lattice QCD.

  19. High-Order Elastic Constants and Anharmonic Properties of NaBH4: First-Principles Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xiao-Dong; JIANG Zhen-Yi; ZHOU Bo; HOU Zhu-Feng; HOU Yu-Qing

    2011-01-01

    We present theoretical studies for second- and third-order elastic constants in NaBH4 based on ab initio calculations. Our calculated second-order elastic constants agree well with available experimental results. The anharmonic properties of NaBH4,such as pressure derivative of the second-order elastic constants and the Grüneisen constants for long-wavelength acoustic modeγ(q,j),are characterized using the third-order elastic constants.

  20. Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling.

    Science.gov (United States)

    Chuang, Yao-Yuan

    2007-08-01

    Variational transition state theory with multidimensional tunneling (VTST/MT) has been used for calculating the rate constants of reactions. The updated Hessians have been used to reduce the computational costs for both geometry optimization and trajectory following procedures. In this paper, updated Hessians are used to reduce the computational costs while calculating the rate constants applying VTST/MT. Although we found that directly applying the updated Hessians will not generate good vibrational frequencies along the minimum energy path (MEP), however, we can either re-compute the full Hessian matrices at fixed intervals or calculate the Block Hessians, which is constructed by numerical one-side difference for the Hessian elements in the "critical" region and Bofill updating scheme for the rest of the Hessian elements. Due to the numerical instability of the Bofill update method near the saddle point region, we have suggested a simple strategy in which we follow the MEP until certain percentage of the classical barrier height from the barrier top with full Hessians computed and then performing rate constant calculation with the extended MEP using Block Hessians. This strategy results a mean unsigned percentage deviation (MUPD) around 10% with full Hessians computed till the point with 80% classical barrier height for four studied reactions. This proposed strategy is attractive not only it can be implemented as an automatic procedure but also speeds up the VTST/MT calculation via embarrassingly parallelization to a personal computer cluster.

  1. Higher-order elastic constants and megabar pressure effects of bcc tungsten: Ab initio calculations

    Science.gov (United States)

    Vekilov, Yu. Kh.; Krasilnikov, O. M.; Lugovskoy, A. V.; Lozovik, Yu. E.

    2016-09-01

    The general method for the calculation of n th (n ≥2 ) order elastic constants of the loaded crystal is given in the framework of the nonlinear elasticity theory. For the crystals of cubic symmetry under hydrostatic compression, the two schemes of calculation of the elastic constants of second, third, and fourth order from energy-finite strain relations and stress-finite strain relations are implemented. Both techniques are applied for the calculation of elastic constants of orders from second to fourth to the bcc phase of tungsten at a 0-600 GPa pressure range. The energy and stress at the various pressures and deformations are obtained ab initio in the framework of projector augmented wave+generalized gradient approximation (PAW+GGA) method, as implemented in Vienna Ab initio Simulation Package (VASP) code. Using the obtained results, we found the pressure dependence of Grüneisen parameters for long-wave acoustic modes in this interval. The Lamé constants of second and third order were estimated for polycrystalline tungsten. The proposed method is applicable for crystals with arbitrary symmetry.

  2. High Precision Calculations of the Lennard-Jones Lattice Constants for Five Lattices

    Science.gov (United States)

    Stein, Matthew

    2017-01-01

    The total potential energy of a crystal as described by the Lennard-Jones (L-J) potential depends in part upon the calculation of lattice constants. Knowing these constants to high precision is useful for prediction of the lattice type and simulation of crystals such as rare-gas solids or germanium detectors, but reaching higher precision is computationally costly and challenging. Presented here is the extension of the precision of the lattice constants, Lp, up to 32 decimal digits, and in some cases corrections from previous publication. The Lp terms are given for 4 cubic, face-centered cubic, body-centered cubic, hexagonal-close-pack, and diamond lattices. This precision was obtained through the use of careful parallelization technique, exploitation of the symmetries of each lattice, and the ``onionization'' of the simulated crystal. The results of this computation, along with the tools and algorithm strategies to make this computation possible, are explained in detail graphically.

  3. Ab initio calculations of third-order elastic constants and related properties for selected semiconductors

    OpenAIRE

    Lopuszynski, Michal; Majewski, Jacek A.

    2007-01-01

    We present theoretical studies for the third-order elastic constants $C_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio calculations of strain-energy and strain-stress relations in the framework of the density functional theory. To judge the computational accuracy, we compare the ab initio calculated results for $C_{ijk}$ with experimental data available for Si and GaAs. We also underline the relation of the third-order ela...

  4. MNDO/GIAO perturbation calculation of 13C and 19F magnetic shielding constants

    Institute of Scientific and Technical Information of China (English)

    游效曾; 吴伟雄; 方维海

    1995-01-01

    The basic approximation of the MNDO method is applied to the SCF-MO theory of nu-clear magnetic shielding constants.Gauge-invariant atomic orbitais(GIAO)and derived equations are used to cal-culate NMR chemical shifts.A more simple and effective calculation of integration for operators 1/rM,LM andLM/rM described in our previous paper is used.By proper selection of MNDO parameters together with thetwo-center approximation,a satisfactory agreement between computational and experimental 13C and 19F chemi-cal shifts is obtained for a representative set of fluorides.

  5. Ab initio calculation of optical constants from visible to x-ray energies

    Science.gov (United States)

    Prange, M. P.; Rivas, G.; Ankudinov, A. L.; Rehr, J. J.

    2004-03-01

    We present a semi-automated approach for ab initio calculations of optical constants of materials from the visible to the hard x-ray energies. The approach is based on a generalization of the real space Green's formalism implemented in the FEFF8 spectroscopy code to include optical spectra. The method includes self-consistent potentials, core-hole and self-energy effects, inelastic losses and a full- or high order multiple-scattering. The procedure is based on calculations of the imaginary part of the dielectric function ɛ2 summed over all edges, from which other optical constants are derived using Kramers-Kronig transforms and analytical relations. These constants include the complex index of refraction, the real part of the dielectric function, and energy loss spectra. In contrast to standard atomic tables, the calculations include solid-state corrections, such as fine structure, Debye-Waller factors, lifetime broadening, etc. Typical results for several materials are presented and compared with experiment.

  6. 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…

  7. Spray ignition measurements in a constant volume combustion vessel under engine-relevant conditions

    Science.gov (United States)

    Ramesh, Varun

    Pressure-based and optical diagnostics for ignition delay (ID) measurement of a diesel spray from a multi-hole nozzle were investigated in a constant volume combustion vessel (CVCV) at conditions similar to those in a conventional diesel engine at the start of injection (SOI). It was first hypothesized that compared to an engine, the shorter ID in a CVCV was caused by NO, a byproduct of premixed combustion. The presence of a significant concentration of NO+NO2 was confirmed experimentally and by using a multi-zone model of premixed combustion. Experiments measuring the effect of NO on ID were performed at conditions relevant to a conventional diesel engine. Depending on the temperature regime and the nature of the fuel, NO addition was found to advance or retard ignition. Constant volume ignition simulations were capable of describing the observed trends; the magnitudes were different due to the physical processes involved in spray ignition, not modeled in the current study. The results of the study showed that ID is sensitive to low NO concentrations (<100 PPM) in the low-temperature regime. A second source of uncertainty in pressure-based ID measurement is the systematic error associated with the correction used to account for the speed of sound. Simultaneous measurements of volumetric OH chemiluminescence (OHC) and pressure during spray ignition found the OHC to closely resemble the pressure-based heat release rate for the full combustion duration. The start of OHC was always found to be shorter than the pressure-based ID for all fuels and conditions tested by 100 ms. Experiments were also conducted measuring the location and timing of high-temperature ignition and the steady-state lift-off length by high-speed imaging of OHC during spray ignition. The delay period calculated using the measured ignition location and the bulk average speed of sound was in agreement with the delay between OHC and the pressure-based ID. Results of the study show that start of OHC

  8. 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.

  9. Capillary Forces between Submillimeter Spheres and Flat Surfaces at Constant Liquid Volumes

    Institute of Scientific and Technical Information of China (English)

    WANG Le-Feng; RONG Wei-Bin; SUN Li-Ning; CHEN Li-Guo; SHAO Bing

    2009-01-01

    We investigate the capillary forces between submillimeter spheres and flat surfaces at constant liquid volumes theoretically and experimentally.An iterative method is used to estimate the capillary force with contact angles as the boundary conditions and the constant volume as a constraint.The theoretical analysis shows that the maximum capillary force between them decreases with the increase of the liquid bridge volume at small contact angles.The experimental results show that the force is smaller than the theoretical values at the initial separation distances.It is also observed that the force first increases and then decreases with an increasing separation distance in some cases.These phenomena of capillary forces hysteresis are explained according to the wetting hysteresis.

  10. An analytical method for calculating torsional constants for arbitrary complicated thin-walled cross-sections

    Institute of Scientific and Technical Information of China (English)

    DU Baisong; GE Yaojun; ZHOU Zheng

    2007-01-01

    In this paper,an analytical method is proposed for calculating torsional constants for complicated thin-walled cross-sections with arbitrary closed or open rib stiffeners.This method uses the free torsional theory and the principle of virtual work to build goveming equilibrium equations involving unknown shear flows and twisting rate.After changing the form of the equations and combining these two unknowns into one,torsional function,which is a function of shear flow,shear modulus,and twisting rate,is included in the governing equations as only one of the unknowns.All the torsional functions can be easily obtained from these homogeneous linear equations,and torsional constants can be easily obtained from the torsional functions.The advantage of this method is that we can easily and directly obtain torsional constants from the torsional functions,rather than the more sophisticated shear flow and twisting rate calculations.Finally,a complicated thin-walled cross-section is given as a valid numerical example to verify the analytical method,which is much more accurate and simpler than the traditional finite element method.

  11. Progress calculating decay constants with NRQCD and AsgTad actions

    Energy Technology Data Exchange (ETDEWEB)

    Wingate, Matthew; Davies, Christine; Gray, Alan; Gulez, Emel; Lepage, G. Peter; Shigemitsu, Junko

    2004-03-01

    We combine a light AsgTad antiquark with a nonrelativistic heavy quark to compute the decay constants of heavy-light pseudoscalar mesons using the ensemble of 3-flavor gauge field configurations generated by the MILC collaboration. Preliminary results for f{sub B{sub s}} and f{sub D{sub s}} are given and status of the chiral extrapolation to f{sub B} is reported. We also touch upon results of the perturbative calculation which matches matrix elements in the effective theory to the full theory at 1-loop order.

  12. A least squares procedure for calculating the calibration constants of a portable gamma-ray spectrometer.

    Science.gov (United States)

    Ribeiro, F B; Carlos, D U; Hiodo, F Y; Strobino, E F

    2005-01-01

    In this study, a least squares procedure for calculating the calibration constants of a portable gamma-ray spectrometer using the general inverse matrix method is presented. The procedure weights the model equations fitting to the calibration data, taking into account the variances in the counting rates and in the radioactive standard concentrations. The application of the described procedure is illustrated by calibrating twice the same gamma-ray spectrometer, with two independent data sets collected approximately 18 months apart in the same calibration facility.

  13. 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

  14. AB INITIO CALCULATIONS OF ELASTIC CONSTANTS OF BCC V-NB SYSTEM AT HIGH PRESSURES

    Energy Technology Data Exchange (ETDEWEB)

    Landa, A; Klepeis, J; Soderlind, P; Naumov, I; Velikokhatnyi, O; Vitos, L; Ruban, A

    2005-05-02

    First-principles total energy calculation based on the exact muffin-tin orbital and full potential linear muffin-tin orbital methods were used to calculate the equation of state and shear elastic constants of bcc V, Nb, and the V{sub 95}Nb{sub 05} disordered alloy as a function of pressure up to 6 Mbar. We found a mechanical instability in C{sub 44} and a corresponding softening in C at pressures {approx} 2 Mbar for V. Both shear elastic constants show softening at pressures {approx} 0.5 Mbar for Nb. Substitution of 5 at. % of V with Nb removes the instability of V with respect to trigonal distortions in the vicinity of 2 Mbar pressure, but still leaves the softening of C{sub 44} in this pressure region. We argue that the pressure induced shear instability (softening) of V (Nb) originates from the electronic system and can be explained by a combination of the Fermi surface nesting, electronic topological transition, and band Jahn-Teller effect.

  15. 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.

  16. Quantum Monte Carlo calculations of two neutrons in finite volume

    CERN Document Server

    Klos, P; Tews, I; Gandolfi, S; Gezerlis, A; Hammer, H -W; Hoferichter, M; Schwenk, A

    2016-01-01

    Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effective field theory interactions. We compare the results against exact diagonalizations and present a detailed analysis of the finite-volume effects, whose understanding is crucial for determining observables from the calculated energies. Using the L\\"uscher formula, we extract the low-energy S-wave scattering parameters from ground- and excited-state energies for different box sizes.

  17. The event-driven constant volume method for particle coagulation dynamics

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Monte Carlo (MC) method, which tracks small numbers of the dispersed simulation parti- cles and then describes the dynamic evolution of large numbers of real particles, consti- tutes an important class of methods for the numerical solution of population balance modeling. Particle coagulation dynamics is a complex task for MC. Event-driven MC ex- hibits higher accuracy and efficiency than time-driven MC on the whole. However, these available event-driven MCs track the "equally weighted simulation particle population" and maintain the number of simulated particles within bounds at the cost of "regulating" com- putational domain, which results in some constraints and drawbacks. This study designed the procedure of "differently weighted fictitious particle population" and the corresponding coagulation rule for differently weighted fictitious particles. And then, a new event-driven MC method was promoted to describe the coagulation dynamics between differently weighted fictitious particles, where "constant number scheme" and "stepwise constant number scheme" were developed to maintain the number of fictitious particles within bounds as well as the constant computational domain. The MC is named event-driven constant volume (EDCV) method. The quantitative comparison among several popular MCs shows that the EDCV method has the advantages of computational precision and computational efficiency over other available MCs.

  18. The event-driven constant volume method for particle coagulation dynamics

    Institute of Scientific and Technical Information of China (English)

    ZHAO HaiBo; ZHENG ChuGuang

    2008-01-01

    Monte Carlo (MC) method, which tracks small numbers of the dispersed simulation parti-cles and then describes the dynamic evolution of large numbers of real particles, consti-tutes an important class of methods for the numerical solution of population balance modeling. Particle coagulation dynamics is a complex task for MC. Event-driven MC ex-hibits higher accuracy and efficiency than time-driven MC on the whole. However, these available event-driven MCs track the "equally weighted simulation particle population" and maintain the number of simulated particles within bounds at the cost of "regulating" com-putational domain, which results in some constraints and drawbacks. This study designed the procedure of "differently weighted fictitious particle population" and the corresponding coagulation rule for differently weighted fictitious particles. And then, a new event-driven MC method was promoted to describe the coagulation dynamics between differently weighted fictitious particles, where "constant number scheme" and "stepwise constant number scheme" were developed to maintain the number of fictitious particles within bounds as well as the constant computational domain. The MC is named event-driven constant volume (EDCV) method. The quantitative comparison among several popular MCs shows that the EDCV method has the advantages of computational precision and computational efficiency over other available MCs.

  19. Analysis of systematic errors in the calculation of renormalization constants of the topological susceptibility on the lattice

    CERN Document Server

    Allès, B; Di Giacomo, Adriano; Pica, C

    2006-01-01

    A Ginsparg-Wilson based calibration of the topological charge is used to calculate the renormalization constants which appear in the field-theoretical determination of the topological susceptibility on the lattice. A systematic comparison is made with calculations based on cooling. The two methods agree within present statistical errors (3%-4%). We also discuss the independence of the multiplicative renormalization constant Z from the background topological charge used to determine it.

  20. Ab initio calculations of polarization, piezoelectric constants, and elastic constants of InAs and InP in the wurtzite phase

    Energy Technology Data Exchange (ETDEWEB)

    Hajlaoui, C., E-mail: hajlaouic@yahoo.fr; Pedesseau, L. [Université Européenne de Bretagne (France); Raouafi, F.; Ben Cheikh Larbi, F. [Université de Carthage, Laboratoire de Physico-Chimie, des Microstructures et des Microsystémes, Institut Préparatoire aux Études Scientifiques et Techniques (Tunisia); Even, J.; Jancu, J.-M. [Université Européenne de Bretagne (France)

    2015-08-15

    We report first-principle density functional calculations of the spontaneous polarization, piezoelectric stress constants, and elastic constants for the III–V wurtzite structure semiconductors InAs and InP. Using the density functional theory implemented in the VASP code, we obtain polarization values–0.011 and–0.013 C/m{sup 2}, and piezoelectric constants e{sub 33} (e{sub 31}) equal to 0.091 (–0.026) and 0.012 (–0.081) C/m{sup 2} for structurally relaxed InP and InAs respectively. These values are consistently smaller than those of nitrides. Therefore, we predict a smaller built-in electric field in such structures.

  1. Calculation of Elastic Constants of Ag/Pd Superlattice Thin Films by Molecular Dynamics with Many-Body Potentials

    Institute of Scientific and Technical Information of China (English)

    GAO Ning; LAI Wen-Sheng

    2006-01-01

    @@ The calculation of elastic constants of Ag/Pd superlattice thin films by molecular dynamics simulations with many-body potentials is presented. It reveals that the elastic constants C11 and C55 increase with decreasing modulation wavelength A of the films, which is consistent with experiments. However, the change of C11 and C55 with A is found to be around the values determined by a rule of mixture using bulk elastic constants of metals.No supermodulus effect is observed and it is due to cancellation between enhanced and reduced contributions to elastic constants from Ag and Pd layers subjected to compressive and tensile strains, respectively.

  2. 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.

  3. The calculation method of mixing volume in a products pipeline

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Jing; Wang, Qim [China University of Petroleum, Beijing, (China); Wang, Weidongn [Sinopec South China Sales Company, (China); Guo, Yi [CNPC Oil and Gas pipeline control center, (China)

    2010-07-01

    This paper investigated calculation methods of mixing volume on a pipeline. A method of simulation was developed by combining the Austin-Palfrey empirical formula and field data. The field data were introduced to improve the accuracy of the Austin-Palfrey formula by including other factors such as the terrain, the structure of the pipeline, the characteristics of mixed oil products in pumping stations and the distribution of products along the pipeline. These other factors were collected from field data and analyzed statistically to deduce coefficients. The comparison with field results showed that the formula developed for contamination provided accurate values. The formula achieved more accurate results using the characteristics of the field pipeline. This formula could be used for field application.

  4. Fuel combustion test in constant volume combustion chamber with built-in adaptor

    Institute of Scientific and Technical Information of China (English)

    JEONG; DongSoo; CHO; GyuBack; CHOI; SuJin; LEE; JinSoo

    2010-01-01

    Combustion tests of pre-mixture of methane and air in constant volume combustion chamber(CVCC) have been carried out by means of flame propagation photo and gas pressure measurement,the effects of CVCC body temperature,intake pressure of pre-mixture of methane and air,equivalence ratio and location of the built-in adaptor have been investigated.The whole combustion chamber can be divided into two parts,i.e.the upper combustion chamber and the lower combustion chamber,by the built-in adaptor with through hole.Owing to the built-in adaptor with through hole,jet ignition or compression ignition(auto-ignition) phenomena may occur in the lower combustion chamber,which is helpful to getting higher flame propagation velocity,higher combustion peak pressure,low cycle-to-cycle variation and more stable combustion process.

  5. 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.

  6. Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond

    Science.gov (United States)

    Hmiel, A.; Winey, J. M.; Gupta, Y. M.; Desjarlais, M. P.

    2016-05-01

    Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elastic constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than the TOECs reported in previous theoretical studies. Our results on diamond have demonstrated that, with proper analysis procedures, first-principles calculations can indeed be used to accurately calculate the TOECs of strong solids.

  7. Dose equivalent rate constants and barrier transmission data for nuclear medicine facility dose calculations and shielding design.

    Science.gov (United States)

    Kusano, Maggie; Caldwell, Curtis B

    2014-07-01

    A primary goal of nuclear medicine facility design is to keep public and worker radiation doses As Low As Reasonably Achievable (ALARA). To estimate dose and shielding requirements, one needs to know both the dose equivalent rate constants for soft tissue and barrier transmission factors (TFs) for all radionuclides of interest. Dose equivalent rate constants are most commonly calculated using published air kerma or exposure rate constants, while transmission factors are most commonly calculated using published tenth-value layers (TVLs). Values can be calculated more accurately using the radionuclide's photon emission spectrum and the physical properties of lead, concrete, and/or tissue at these energies. These calculations may be non-trivial due to the polyenergetic nature of the radionuclides used in nuclear medicine. In this paper, the effects of dose equivalent rate constant and transmission factor on nuclear medicine dose and shielding calculations are investigated, and new values based on up-to-date nuclear data and thresholds specific to nuclear medicine are proposed. To facilitate practical use, transmission curves were fitted to the three-parameter Archer equation. Finally, the results of this work were applied to the design of a sample nuclear medicine facility and compared to doses calculated using common methods to investigate the effects of these values on dose estimates and shielding decisions. Dose equivalent rate constants generally agreed well with those derived from the literature with the exception of those from NCRP 124. Depending on the situation, Archer fit TFs could be significantly more accurate than TVL-based TFs. These results were reflected in the sample shielding problem, with unshielded dose estimates agreeing well, with the exception of those based on NCRP 124, and Archer fit TFs providing a more accurate alternative to TVL TFs and a simpler alternative to full spectral-based calculations. The data provided by this paper should assist

  8. A QCDSR calculation of the J/ψD* sDs strong coupling constant

    Science.gov (United States)

    Osório Rodrigues, B.; Bracco, M. E.; Chiapparini, M.; Cerqueira, A., Jr.

    2016-04-01

    In this work, we evaluate the coupling constant and the form factors of the vertex J/ψDs using the techniques of the QCD sum rules. We consider all the three mesons off shell, resulting in three different form factors. However, despite the different form factors, when extrapolated to the pole of each off-shell meson, we find coupling constants that are in completely agreement each other. The result for the vertex J/ψDs coupling constant is gJ/ψD* sDs =4.30+0.42 -0.37GeV-1.

  9. Ab Initio Calculations of Elastic Constants of Li2O under Pressure

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-Feng; CHEN Xiang-Rong; JI Guang-Fu; MENG Chuan-Min

    2006-01-01

    @@ We investigate the equilibrium lattice constant, bulk modulus, elastic constants and Debye temperature of Li2 O under pressure by using ab initio unrestricted Hartree-Fock (HF) linear combination of atomic orbital (LCAO) periodic approach. The obtained results at zero pressure are well consistent with the available experimental data and other theoretical results. It is found that the elastic constants C11, C12 and C44 and bulk modulus B increase monotonously as pressure increases. Also, the anisotropy will weaken and the Debye temperature will rise with pressure increasing.

  10. 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...... 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...

  11. Calculation of the electric field gradients, generalized Sternheimer shielding constants, and electric-field-gradient polarizabilities for ten small molecules

    Science.gov (United States)

    Bishop, David M.; Cybulski, sławomir M.

    1994-05-01

    Electric field gradients, generalized Sternheimer shielding constants, and electric-field-gradient polarizabilities are calculated for H2, N2, F2, HF, HCl, CO, HCN, HNC, H2O, and NH3. The calculations are performed at both the Hartree-Fock and second order Møller-Plesset levels of approximation using large basis sets. For most of these molecules this is the first time that the shielding constants and electric field gradient polarizabilities have been determined. Electron correlation is generally found to be a significant factor.

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

    Science.gov (United States)

    Chen, Zimu; Qu, Jianmin

    2015-05-01

    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.

  13. [Correlation between ventricular volume calculated manually and by computer].

    Science.gov (United States)

    Gil Moreno, M; Martínez Ríos, M; Grande, F; Cisneros, F; García Moreira, C; Soní, J

    1980-01-01

    We present here a program of ventricular volumes measurements in which an area-lenght procedure and a digital computer were used. The results were compared with those obtained by the manual method using the same formula. The correlative estatistical analysis of these results showed a high index of 0.95 when compared to the telediastolic volumes obtained by both technics, while the index reached 0.99 in reference to the telesistolic volumes and the ejection fraction.

  14. Calculation of Differential Propagation Constant Determined by Plant Morphology Using Polarimetric Measurement

    Directory of Open Access Journals (Sweden)

    Chufeng Hu

    2014-01-01

    Full Text Available The morphology of vegetation greatly impacts propagation of polarized electromagnetic wave. In order to validate this phenomenon, the mathematical relation between the differential propagation constant of forest vegetation and of its polarized echo is quantitatively derived by using backscattering power profile. The fluctuation of differential propagation constant with frequency is analyzed by combining the morphological characteristics of vegetation. The accurate copolarized data of 3–10 GHz frequency-domain of small trees are obtained by indoor wideband polarimetric measurement system. The results show that morphological characteristics of vegetation at different frequencies can be obtained by the differential propagation constant of polarized electromagnetic wave. At low frequencies, the plants with structural features presented oriented distribution. However, the plants show random distribution of the echoes at higher frequencies, which is mainly from the canopy. The research provides important information to choose the coherence models employed in the parameters retrieval of vegetations.

  15. Non-constant volume exponential solutions in higher-dimensional Lovelock cosmologies

    CERN Document Server

    Chirkov, Dmitry; Toporensky, Alexey

    2015-01-01

    In this paper we propose a scheme which allows one to find all possible exponential solutions of special class -- non-constant volume solutions -- in Lovelock gravity in arbitrary number of dimensions and with arbitrate combinations of Lovelock terms. We apply this scheme to (6+1)- and (7+1)-dimensional flat anisotropic cosmologies in Einstein-Gauss-Bonnet and third-order Lovelock gravity to demonstrate how our scheme does work. In course of this demonstration we derive all possible solutions in (6+1) and (7+1) dimensions and compare solutions and their abundance between cases with different Lovelock terms present. As a special but more "physical" case we consider spaces which allow three-dimensional isotropic subspace for they could be viewed as examples of compactification schemes. Our results suggest that the same solution with three-dimensional isotropic subspace is more "probable" to occur in the model with most possible Lovelock terms taken into account, which could be used as kind of anthropic argument...

  16. 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.

  17. 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.

  18. First-Principles Calculations of Elastic Constants of Superconducting MgB2

    Institute of Scientific and Technical Information of China (English)

    GUO Hua-Zhong; CHEN Xiang-Rong; ZHU Jun; CAI Ling-Cang; GAO Jie

    2005-01-01

    @@ The five independent elastic constants of superconducting MgB2 are obtained using the first-principles plane wave method with the new relativistic analytic pseudopotential of the Hartwigsen-Goedecker-Hutter (HGH) scheme in the frame of local density approximation. The dependences of bulk modulus on temperature and pressure are also obtained. It is suggested that the HGH-type pseudopotentials are successful in investigating the ground-state mechanical properties of any solids.

  19. Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals

    Science.gov (United States)

    Thorvaldsen, Andreas J.; Ruud, Kenneth; Rizzo, Antonio; Coriani, Sonia

    2008-10-01

    We present the first gauge-origin-independent, frequency-dependent calculations of the hypermagnetizability anisotropy, which determines the temperature-independent contribution to magnetic-field-induced linear birefringence, the so-called Cotton-Mouton effect. A density-matrix-based scheme for analytical calculations of frequency-dependent molecular properties for self-consistent field models has recently been developed, which is also valid with frequency- and field-dependent basis sets. Applying this scheme to Hartree-Fock wave functions and using London atomic orbitals in order to obtain gauge-origin-independent results, we have calculated the hypermagnetizability anisotropy. Our results show that the use of London orbitals leads to somewhat better basis-set convergence for the hypermagnetizability compared to conventional basis sets and that London orbitals are mandatory in order to obtain reliable magnetizability anisotropies.

  20. Ab initio calculations of optical constants of GaSe and InSe layered crystals

    Science.gov (United States)

    Sarkisov, S. Yu.; Kosobutsky, A. V.; Brudnyi, V. N.; Zhuravlev, Yu. N.

    2015-09-01

    The dielectric functions, refractive indices, and extinction coefficients of GaSe and InSe layered crystals have been calculated within the density functional theory. The calculations have been performed for the values of theoretical structural parameters optimized using the exchange-correlation functional, which allows one to take into account the dispersion interactions. It has been found that optical functions are characterized by the most pronounced polarization anisotropy in the range of photon energies of ˜4-7 eV. The frequency dependences for InSe compound in the range up to 4 eV demonstrate the more pronounced anisotropy as compared to GaSe. The results obtained for GaSe crystal agree better with the experimental data as compared to the previous calculations.

  1. Finite-temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations

    Science.gov (United States)

    Mozafari, E.; Shulumba, N.; Steneteg, P.; Alling, B.; Abrikosov, Igor A.

    2016-08-01

    We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics (DLM-MD). Moreover, we investigate a possibility to enhance the efficiency of the simulations of elastic properties using the recently introduced method: symmetry imposed force constant temperature-dependent effective potential (SIFC-TDEP). We have chosen cubic paramagnetic CrN as a model system. This is done due to its technological importance and its demonstrated strong coupling between magnetic and lattice degrees of freedom. We have studied the temperature-dependent single-crystal and polycrystalline elastic constants of paramagentic CrN up to 1200 K. The obtained results at T = 300 K agree well with the experimental values of polycrystalline elastic constants as well as the Poisson ratio at room temperature. We observe that the Young's modulus is strongly dependent on temperature, decreasing by ˜14 % from T = 300 K to 1200 K. In addition we have studied the elastic anisotropy of CrN as a function of temperature and we observe that CrN becomes substantially more isotropic as the temperature increases. We demonstrate that the use of Birch law may lead to substantial errors for calculations of temperature induced changes of elastic moduli. The proposed methodology can be used for accurate predictions of mechanical properties of magnetic materials at temperatures above their magnetic order-disorder phase transition.

  2. Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework

    Indian Academy of Sciences (India)

    SUDIP SASMAL; KAUSHIK TALUKDAR; MALAYA K NAYAK; NAYANA VAVAL; SOURAV PAL

    2016-10-01

    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 calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.

  3. 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...

  4. Optical constants and nonlinear calculations of fluorescein/FTO thin film optical system

    Science.gov (United States)

    Zahran, H. Y.; Iqbal, Javed; Yahia, I. S.

    2016-11-01

    The organic thin films of fluorescein dye were deposited on fluorine-doped tin oxide glass substrate by using low-cost spin coating technique. The surface of the deposited film was characterized by using AFM and X-ray diffraction spectroscopy, which shows that the film is uniform and amorphous. The spectrophotometric study was carried out at the wavelength range of 300-2500 nm. The spectral dependences of the linear refractive index and absorption index were found to decrease as the wavelength was increased. Tauc's plot study revealed that the film shows the direct transition and energy band gap values were found 1.75 eV and 3.55 eV for the thin film and the substrate, respectively. Optical constants were found nearly the same in the higher energy domain (1.0-4.5 eV). Spectroscopic method was employed to study the nonlinear optical susceptibility χ (3). The deposited thin film is a promising optical system for new generation of optoelectronics.

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

    KAUST Repository

    Jing, Wei

    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 concentrations were used, spanning 10-21%. These ambient conditions can be used to mimic practical diesel engine working conditions under different fuel injection timings and exhaust gas recirculation (EGR) levels. Both transient and quasi-steady state analyses were conducted. The transient analysis focused on the flame development from the beginning to the end of the combustion process, illustrating how the flame structure evolves with time. The quasi-steady state analysis concentrated on the stable flame structure and compared the flame emissions in terms of spatially integrated intensity, flame effective area, and intensity per pixel. The transient analysis was based on measurements using high-speed imaging of both OH∗ chemiluminescence and broadband natural luminosity (NL). For the quasi-steady state analysis, three flame narrow-band emissions (OH∗ at 310 nm, Band A at 430 nm and Band B at 470 nm) were captured using an ICCD camera. Based on the current Jet-A data and diesel data obtained from previous experiments, a comparison between Jet-A and diesel was made in terms of flame development during the transient state and spatially integrated intensity, flame effective area, and intensity per pixel during the quasi-steady state. For the transient results, Jet-A shares a similar flame development trend to diesel, but featuring a narrower region of NL and a wider region of OH∗ with the increase of ambient temperature and O2 concentration. The soot cloud is oxidized more quickly for Jet-A than diesel at the end of combustion, evident by comparing the area of NL, especially under high O2 concentration. The quasi-steady state results suggest that soot is oxidized effectively under high O2 concentration conditions by the

  6. Volume calculation of the spur gear billet for cold precision forging with average circle method

    Institute of Scientific and Technical Information of China (English)

    Wangjun Cheng; Chengzhong Chi; Yongzhen Wang; Peng Lin; Wei Liang; Chen Li

    2014-01-01

    Forging spur gears are widely used in the driving system of mining machinery and equipment due to their higher strength and dimensional accuracy. For the purpose of precisely calculating the volume of cylindrical spur gear billet in cold precision forging, a new theoretical method named average circle method was put forward. With this method, a series of gear billet volumes were calculated. Comparing with the accurate three-dimensional modeling method, the accuracy of average circle method by theoretical calculation was estimated and the maximum relative error of average circle method was less than 1.5%, which was in good agreement with the experimental results. Relative errors of the calculated and the experimental for obtaining the gear billet volumes with reference circle method are larger than those of the average circle method. It shows that average circle method possesses a higher calculation accuracy than reference circle method (traditional method), which should be worth popularizing widely in calculation of spur gear billet volume.

  7. Determination by ultraviolet absorption spectrometry and theoretical calculation of dissociation constant of 1,2,3,9-tetrahydro-4H-carbazol-4-one.

    Science.gov (United States)

    Zhang, Shufang; Zhang, Xiaoyan; Tang, Ke; Zhou, Zhengyu

    2009-08-15

    The dissociation constant of 1,2,3,9-tetrahydro-4H-carbazol-4-one was determined by ultraviolet absorption spectrometry method based on the absorption spectra of 1,2,3,9-tetrahydro-4H-carbazol-4-one at different pH in ethanol-water mixed solvents. The results show that the pK(b) was a good linear function of the volume fraction of ethanol in the concentration range studied. The dissociation constant of 1, 2, 3,9-tetrahydro-4H-carbazol-4-one in water were determined by extrapolation to be 14.04 under the condition of this experiment. The accurate pK(b) calculations of 1,2,3,9-tetrahydro-4H-carbazol-4-one have been investigated using the combination of the extended clusters-continuum model with the polarizable continuum solvation model (PCM). The calculations are performed at the B3LYP/6-31G levels. The formation of molecular clusters by means of the 1,2,3,9-tetrahydro-4H-carbazol-4-one wrapped up with water molecules leads to the weakness of the interaction between the polar solvents and the 1,2,3,9-tetrahydro-4H-carbazol-4-one, hence, the accuracy of pK(b) has been enhanced. The dissociation constant of 1,2,3,9-tetrahydro-4H-carbazol-4-one in water were calculated to be 14.10 and agreed well with experimental data.

  8. Velocity field of streams in nonuniform constant magnetic fields. Part 1: numerical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Gel' fgat, Yu.M.; Peterson, D.Ye.; Shcherbinin, E.V.

    1978-01-01

    Steady flow of a conducting fluid through a rectangular pipe in nonuniform magnetic fields of various configurations is analyzed and the results are found to depend on whether the magnetic field is assumed to have only a transverse or also a longitudinal component. Velocity and potential profiles are calculated numerically for each case, according to grids with various step sizes, also for an asymmetrically nonuniform and for a periodically nonuniform magnetic field. The feasibility of establishing practically any desired flow pattern by tailoring the magnetic field has thus been established, but the success of this procedure depends largely on the choice of the computation scheme and on the accuracy of computations, as well as on the assumptions made concerning the distribution of the magnetic field. 9 references, 6 figures.

  9. Accurate AB Initio Calculation of Anharmonic Force Fields and Spectroscopic Constants of Small Polyatomic Molecules

    Science.gov (United States)

    Martin, Jan M. L.

    The quartic force fields of a number of small polyatomic molecules (specifically, rm H _2O, NH_2, NH_3, CH_4, BH_3, BeH_2, H_2CO, N_2O, CO_2, CS_2, OCS, H_2S, FNO, ClNO, and H_2CS) have been computed ab initio using large basis sets and augmented coupled cluster methods. It has been established throughout that harmonic and fundamental frequencies can consistently be reproduced to within about 10 cm^{ -1} of experimental using spdf basis sets, except in such inherently problematic cases as the umbrella motion in NH_3; such problems are solved by recomputing the harmonic frequencies with an spdf g basis set. Coupled cluster frequencies using small basis sets of spd quality agree surprisingly well with experiment (mean absolute error of 26 cm^ {-1}), but bond distances are generally seriously overestimated. Using spdf basis sets, they are consistently overestimated by 0.002 and 0.006-7 A for single and multiple bonds, respectively; for spdf g basis sets this drops to 0.001 and 0.003-4 A, respectively. Geometries and harmonic frequencies for highly polar fluorine compounds such as HF and FNO are qualitatively wrong unless special anion functions are added to the fluorine basis set. Anharmonicity, rovibrational coupling, and centrifugal distortion constants are consistently predicted well; the anharmonic portions of the computed force fields are probably more reliable than their experimental counterparts in many cases. Remaining errors in the computed geometries and harmonic frequencies are shown to be almost entirely due to a combination of core correlation and residual deficiencies in the electron correlation treatment. A 3-term correction for remaining basis set incompleteness to computed total atomization energies is proposed by the author, and is shown to result in mean absolute errors of as little as 0.5 kcal/mol for spdf g basis sets. Example applications on rm HCO^+, HOC^+, B_2C, BCN, and BNC testify to the predictive power of the methods used in this work.

  10. Volume measurements of 28Si-enriched spheres using an improved optical interferometer for the determination of the Avogadro constant

    Science.gov (United States)

    Kuramoto, Naoki; Azuma, Yasushi; Inaba, Hajime; Fujii, Kenichi

    2017-04-01

    For the determination of the Avogadro constant by the x-ray crystal density method, an accurate volume measurement of 1 kg Si spheres is of primary importance. For this purpose, an optical interferometer was improved and used to measure the volumes of two 1 kg silicon spheres which were manufactured from a silicon crystal highly enriched in 28Si. The apparent volumes of the spheres, which do not take into account the influence of the surface layers on the volume measurement by interferometry, were determined with a relative standard uncertainty of as small as 2.0  ×  10‑8. The surface of the spheres was characterized by using an improved spectroscopic ellipsometer. By considering the influence of the surface layers, the core volumes of the spheres, which exclude the surface layers, were determined. These results were used for the determination of the Avogadro constant in 2015 as a framework organized by the International Avogadro Coordination project. This paper provides details on the measurements, the improvements made to the apparatus, the data analysis and the uncertainty evaluation.

  11. 40 CFR Appendix III to Part 86 - Constant Volume Sampler Flow Calibration

    Science.gov (United States)

    2010-07-01

    ... monoxide is poisonous!). Critical flow orifice devices can also be used for constant flow metering. 2... fittings on the intake side of sample transfer pumps on both the CVS and analyzer console....

  12. Element-specific and constant parameters used for dose calculations in SR-Site

    Energy Technology Data Exchange (ETDEWEB)

    Norden, Sara (Svensk Kaernbraenslehantering AB (Sweden)); Avila, Rodolfo; De la Cruz, Idalmis; Stenberg, Kristofer; Grolander, Sara (Facilia AB (Sweden))

    2010-12-15

    The report presents Best Estimate (BE) values and Probability Distribution Functions (PDFs) of Concentration Ratios (CR) for different types of terrestrial and aquatic biota and distribution coefficients (K{sub d}) for organic and inorganic deposits, as well as for suspended matter in freshwater and marine ecosystems. The BE values have been used in deterministic simulations for derivation of Landscape Dose Factors (LDF) applied for dose assessments in SR-Site. The PDFs have been used in probabilistic simulations for uncertainty and sensitivity analysis of the LDFs. The derivation of LDFs for SR-Site is described in /Avila et al. 2010/. The CR and K{sub d} values have been derived using both site-specific data measured at Laxemar and Forsmark during the site investigation program and literature data. These two data sources have been combined using Bayesian updating methods, which are described in detail in an Appendix, along with the input data used in the statistical analyses and the results obtained. The report also describes a kinetic-allometric model that was applied for deriving values of CR for terrestrial herbivores in cases when site and literature data for an element were missing. In addition, the report presents values for a number of other parameters used in the SR-Site Radionuclide Model for the biosphere: radionuclide decay-ingrowth data, elemental diffusivities, fractions of element content released during decomposition processes, ingestion of food, water and soil by cattle, elements retention fraction on plant surfaces during irrigation. The report also presents parameter values used in calculation of doses to a reference man: dose coefficients for inhalation, ingestion and external exposure, inhalation rates, ingestion rates of food and water

  13. Acidity constants and its dependence on solvent selection from first-principles calculations using cluster-continuum models

    Science.gov (United States)

    Pham, Hieu H.; Taylor, Christopher D.; Henson, Neil J.

    2014-08-01

    Dissociation constants of selected carboxylic acids in aqueous and organic solvents were calculated at quantum chemical level. We considered cases in which trace quantities of water may be present, as well as cases in which water was entirely absent. In the latter cases, alternative proton acceptors need to be considered. For aqueous solvent, short-range solvation effects are considered by adding explicit water molecules as the first solvent shell. In the absence of water, corresponding organic solvents are used directly as the proton acceptors and the resulted pKa are quite comparable to those obtained from previous case of aqueous solvent.

  14. Three-dimensional simulations of microstructural evolution in polycrystalline dual-phase materials with constant volume fractions

    DEFF Research Database (Denmark)

    Poulsen, Stefan Othmar; Voorhees, P.W.; Lauridsen, Erik Mejdal

    2013-01-01

    with the topology of single-phase grain structures as determined by experiment and simulation. The evolution of size and number of faces for the minority and majority phase grains in the 40/60 volume fraction simulation is presented and discussed. Non-constant curvature across some interphase boundaries...... was observed, even though the interfacial energies are isotropic. © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved....

  15. CAL3JHH: a Java program to calculate the vicinal coupling constants (3 J 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 (3 J 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 3 J 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.

  16. Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects.

    Science.gov (United States)

    Malček, Michal; Bučinský, Lukáš; Valko, Marián; Biskupič, Stanislav

    2015-09-01

    The presented paper is focused on the calculation of hyperfine coupling constants (HFCC) of Cu (2+) ion in water environment. To simulate the conditions of the electron paramagnetic resonance (EPR) experiment in aqueous phase, molecular dynamics using the density functional theory (DFT) was employed. In total three different functionals (BLYP, B3LYP, M06) were employed for studying their suitability in describing coordination of Cu (2+) by water molecules. The system of our interest was composed of one Cu (2+) cation surrounded by a selected number (between thirty and fifty) of water molecules. Besides the non-relativistic HFCCs (Fermi contact terms) of Cu (2+) also the four-component relativistic HFCC calculations are presented. The importance of the proper evaluation of HFCCs, the inclusion of spin-orbit term, for Cu (2+) containing systems (Neese, J. Chem. Phys. 118, 3939 2003; Almeida et al., Chem. Phys. 332, 176 2007) is confirmed at the relativistic four-component level of theory.

  17. 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.

  18. High-accuracy Complete Active Space multiconfiguration Dirac-Hartree-Fock calculations of hyperfine structure constants of the gold atom

    CERN Document Server

    Bierón, Jacek; Indelicato, Paul; Jönsson, Per; Pyykkö, Pekka

    2009-01-01

    The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron correlation effects involving all 79 electrons have been included in a systematic manner. The approximation employed in this study is equivalent to a Complete Active Space (CAS) approach. Calculated electric field gradients, together with experimental values of the electric quadrupole hyperfine structure constants, allow us to extract a nuclear electric quadrupole moment Q(197Au)=521.5(5.0) mb.

  19. 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.

  20. 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 accura

  1. 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.

  2. Relativistic many-body calculation of energies, lifetimes, polarizabilities, blackbody radiative shift, and hyperfine constants in Lu2 +

    Science.gov (United States)

    Safronova, U. I.; Safronova, M. S.; Johnson, W. R.

    2016-09-01

    Energy levels of 30 low-lying states of Lu2 + and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double, and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates, and lifetimes of the metastable 5 d3 /2 and 5 d5 /2 states are calculated. Recommended values are given for static polarizabilities of the 6 s , 5 d , and 6 p states and tensor polarizabilities of the 5 d and 6 p3 /2 states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6 s1 /2-5 d5 /2 transition frequency of the Lu2 + ion is calculated with the aid of the recommended scalar polarizabilities of the 6 s1 /2 and 5 d5 /2 states. Finally, A and B hyperfine constants are determined for states of 2+175Lu with n ≤9 . This work provides recommended values of transition matrix elements, polarizabilities, and hyperfine constants of Lu2 +, critically evaluated for accuracy, for benchmark tests of high-precision theoretical methodology and planning of future experiments.

  3. A comparison of two methods for calculating CR (time constant) during studies of arterial blood flow in rats.

    Science.gov (United States)

    Sasaoka, K; Ogawa, K

    1990-11-01

    Some of our earlier reports have dealt with experiments on the central caudal arteries of a series of anesthetized rats. The results of these experiments were expressed by a relationship derived from the Windkessel theory where f(t) = alpha dz(t)/dt + beta z(t). When this theory is used, the measured blood flow forms f(t) and calculated wave forms alpha dz(t)/dt + beta z(t) agree closely. In these studies, we discovered that, when blood flow adz(t)/dt + beta z(t) agree closely. In these studies, we discovered that, when blood flow decreases, CR (time constant tau, the product of the blood vessel compliance C and the peripheral resistance R) values increase and vary widely. In the present study, 1) we investigated changes in CR when blood flow increases, and, 2) the method of least squares was used in calculating the formula given above. We achieved a better conformity between measured blood flow and calculated blood flow and perceived a clearer relationship between mean blood flow and CR than when they were calculated by the old method.

  4. A calculation procedure for viscous flow in turbomachines, volume 1

    Science.gov (United States)

    Khalil, I.; Tabakoff, W.

    1979-01-01

    A method for analyzing the nonadiabatic viscous flow through turbomachine rotors is presented. The field analysis is based upon the numerical integration of the full incompressible stream function vorticity form of the Navier-Stokes equations, together with the energy equation, over the rotor blade-to-blade stream channels. The numerical code used to solve the governing equations employs a nonorthogonal boundary fitted coordinate system that suits the most complicated blade geometries. A numerical scheme is used to carry out the necessary integration of the elliptic governing equations. The flow characteristics within the rotor of a radial inflow turbine are investigated over a wide range of operating conditions. The calculated results are compared to existing experimental data. The flow in a radial compressor is analyzed in order to study the behavior of viscous flow in diffusing cascades. The results are compared qualitatively to known experimental trends. The solution obtained provides insight into the flow phenomena in this type of turbomachine. It is concluded that the method of analysis is quite general and gives a good representation of the actual flow behavior within turbomachine passages.

  5. Antarctic ice volume for the last 740 ka calculated with a simple ice sheet model

    NARCIS (Netherlands)

    Oerlemans, J.

    2005-01-01

    Fluctuations in the volume of the Antarctic ice sheet for the last 740 ka are calculated by forcing a simple ice sheet model with a sea-level history (from a composite deep sea δ18O record) and a temperature history (from the Dome C deuterium record). Antarctic ice volume reaches maximum values of a

  6. 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) (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−MVINVCHG...

  7. 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...

  8. Historical volume estimation and a structured method for calculating habitable volume for in-space and surface habitats

    Science.gov (United States)

    Simon, M.; Bobskill, M. R.; Wilhite, A.

    2012-11-01

    Habitable volume is an important spacecraft design figure of merit necessary to determine the required size of crewed space vehicles, or habitats. In order to design habitats for future missions and properly compare the habitable volumes of future habitat designs with historical spacecraft, consistent methods of both defining the required amount of habitable volume and estimating the habitable volume for a given layout are required. This paper provides a brief summary of historical habitable volume requirements and describes the appropriate application of requirements to various types of missions, particularly highlighting the appropriate application for various gravity environments. Then the proposed "Marching Grid Method", a structured automatic, numerical method to calculate habitable volume for a given habitat design, is described in detail. This method uses a set of geometric Boolean tests applied to a discrete set of points within the pressurized volume to numerically estimate the functionally usable and accessible space that comprises the habitable volume. The application of this method to zero gravity and nonzero gravity environments is also discussed. This proposed method is then demonstrated by calculating habitable volumes using two conceptual-level layouts of habitat designs, one for each type of gravity environment. These include the US Laboratory Module on ISS and the Scenario 12.0 Pressurized Core Module from the recent NASA Lunar Surface Systems studies. Results of this study include a description of the effectiveness of this method for various resolutions of the investigated grid, and commentary highlighting the use of this method to determine the overall utility of interior configurations for automatically evaluating interior layouts.

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

    Science.gov (United States)

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

    2013-01-01

    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 the 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 NaNO3 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 NaNO3 solution. After about four years of hydration in nearly constant volume water uptake tests, pressures up to 20 MPa are measured. During this hydration period only the outer layers with a thickness of 1-2 mm were hydrated (as derived from μCT and ESEM analyses), and only about 10-20% of the initial NaNO3 content was released by the samples. In the studied test

  10. Calculation of Bond-length, Bond-energy and Force Constant of Hydrogen Molecule by Classical Mechanics

    Institute of Scientific and Technical Information of China (English)

    ChenJing

    2004-01-01

    Until recently the hydrogen molecule structural parameters are calculated with the methods of quantum mechanics. To achieve results close to experimental values, the wave function used is complicated and has no clear physical meaning. Because the distribution of the electron probability density is a statistical rule, the macro-time has actually been used in the concept on a electron cloud graph. Here are obtained three formulas with a classical mechanics method on the bond-length re , bond-energy De and force constant k of the ground state hydrogen molecule, which have a clear physical meaning but no artificial parameters, and compared with experimental values, the relative errors are respectively less than 1% , 2% and 4% .

  11. 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.

  12. 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.

  13. 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 project 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.

  14. Relativistic many-body calculation of energies, lifetimes, polarizabilities, blackbody radiative shift and hyperfine constants in Lu2+

    CERN Document Server

    Safronova, U I; Johnson, W R

    2016-01-01

    Energy levels of 30 low-lying states of Lu2+ and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates and lifetimes of the metastable 5d(3/2) and 5d(5/2) states are calculated. Recommended values are given for static polarizabilities of the 6s, 5d and 6p states and tensor polarizabilities of the 5d and 6p(3/2) states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6s(1/2)-5d(5/2) transition frequency of the Lu2+ ion is calculated with the aid of the recommended scalar polarizabilities of the 6s(1/2) and 5d(5/2) states. Finally, A and B hyperfine constants are determined f...

  15. PTR-MS measurements and analysis of models for the calculation of Henry's law constants of monosulfides and disulfides.

    Science.gov (United States)

    Schuhfried, Erna; Biasioli, Franco; Aprea, Eugenio; Cappellin, Luca; Soukoulis, Christos; Ferrigno, Antonella; Märk, Tilmann D; Gasperi, Flavia

    2011-04-01

    Sulfides are known for their strong odor impact even at very low concentrations. Here, we report Henry's law constants (HLCs) measured at the nanomolar concentration range in water for monosulfides (dimethylsulfide, ethylmethylsulfide, diethylsulfide, allylmethylsulfide) and disulfides (dimethyldisulfide, diethylsulfide, dipropylsulfide) using a dynamic stripping technique coupled to Proton Transfer Reaction-Mass Spectrometry (PTR-MS). The experimental data were compared with literature values and to vapor/solubility calculations and their consistency was confirmed employing the extra-thermodynamic enthalpy-entropy compensation effect. Our experimental data are compatible with reported literature values, and they are typically lower than averaged experimental literature values by about 10%. Critical comparison with other freely available models (modeled vapor/solubility; group and bond additivity methods; Linear Solvation Energy Relationship; SPARC) was performed to validate their applicability to monosulfides and disulfides. Evaluation of theoretical models reveals a large deviation from our measured values by up to four times (in units of Matm(-1)). Two group contribution models were adjusted in view of the new data, and HLCs for a list of sulfur compounds were calculated. Based on our findings we recommend the evaluation and adaption of theoretical models for monosulfides and disulfides to lower values of solubility and higher values of fugacity.

  16. A simple and efficient GIS tool for volume calculations of submarine landslides

    Science.gov (United States)

    Völker, David Julius

    2010-10-01

    A numeric tool is presented for calculating volumes of topographic voids such as slump scars of landslides, canyons or craters (negative/concave morphology), or alternatively, bumps and hills (positive/convex morphology) by means of digital elevation models embedded within a geographical information system (GIS). In this study, it has been used to calculate landslide volumes. The basic idea is that a (singular) event (landslide, meteorite impact, volcanic eruption) has disturbed an intact surface such that it is still possible to distinguish between the former (undisturbed) landscape and the disturbance (crater, slide scar, debris avalanche). In such cases, it is possible to reconstruct the paleo-surface and to calculate the volume difference between both surfaces, thereby approximating the volume gain or loss caused by the event. I tested the approach using synthetically generated land surfaces that were created on the basis of Shuttle Radar Topography Mission data. Also, I show the application to two real cases, (1) the calculation of the volume of the Masaya Slide, a submarine landslide on the Pacific continental slope of Nicaragua, and (2) the calculation of the void of a segment of the Fish River Canyon, Namibia. The tool is provided as a script file for the free GIS GRASS. It performs with little effort, and offers a range of interpolation parameters. Testing with different sets of interpolation parameters results in a small range of uncertainty. This tool should prove useful in surface studies not exclusively on earth.

  17. Relativistic many-body calculations of energy levels, hyperfine constants, electric-dipole matrix elements and static polarizabilities for alkali-metal atoms

    CERN Document Server

    Safronova, M S; Derevianko, S A

    1999-01-01

    Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also calculated. The calculations are based on the relativistic single-double (SD) approximation in which single and double excitations of Dirac-Hartree-Fock (DHF) wave functions are included to all-orders in perturbation theory. Using SD wave functions, accurate values of removal energies, electric-dipole matrix elements and static polarizabilities are obtained, however, SD wave functions give poor values of magnetic-dipole hyperfine constants for heavy atoms. To obtain accurate values of hyperfine constants for heavy atoms, we include triple excitations partially in the wave functions. The present calculations provide the basis for reevaluating PNC amplitudes in Cs and Fr.

  18. Magnetic coupling constants of self-assembled Cu(II) [3×3] grids: alternative spin model from theoretical calculations.

    Science.gov (United States)

    Calzado, Carmen J; Ben Amor, Nadia; Maynau, Daniel

    2014-07-14

    This paper reports a theoretical analysis of the electronic structure and magnetic properties of a ferromagnetic Cu(II) [3×3] grid. A two-step strategy, combining calculations on the whole grid and on binuclear fragments, has been employed to evaluate all the magnetic interactions in the grid. The calculations confirm an S = 7/2 ground state, which is in accordance with the magnetisation versus field curve and the thermal dependence of the magnetic moment data. Only the first-neighbour coupling terms present non-negligible amplitudes, all of them in agreement with the structure and arrangement of the Cu 3d magnetic orbitals. The results indicate that the dominant interaction in the system is the antiferromagnetic coupling between the ring and the central Cu sites (J3 = J4 ≈ -31 cm(-1)). In the ring two different interactions can be distinguished, J1 = 4.6 cm(-1) and J2 = -0.1 cm(-1), in contrast to the single J model employed in the magnetic data fit. The calculated J values have been used to determine the energy level distribution of the Heisenberg magnetic states. The effective magnetic moment versus temperature plot resulting from this ab initio energy profile is in good agreement with the experimental curve and the fitting obtained with the simplified spin model, despite the differences between these two spin models. This study underlines the role that the theoretical evaluations of the coupling constants can play on the rationalisation of the magnetic properties of these complex polynuclear systems.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1982-10-21

    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.

  20. 3D CT modeling of hepatic vessel architecture and volume calculation in living donated liver transplantation

    Energy Technology Data Exchange (ETDEWEB)

    Frericks, Bernd B. [Medizinische Hochschule Hannover, Diagnostische Radiologie, Hannover (Germany); Klinik und Poliklinik fuer Radiologie und Nuklearmedizin, Universitaetsklinikum Benjamin Franklin, Freie Universitaet Berlin, Hindenburgdamm 30, 12200, Berlin (Germany); Caldarone, Franco C.; Savellano, Dagmar Hoegemann; Stamm, Georg; Kirchhoff, Timm D.; Shin, Hoen-Oh; Galanski, Michael [Medizinische Hochschule Hannover, Diagnostische Radiologie, Hannover (Germany); Nashan, Bjoern; Klempnauer, Juergen [Medizinische Hochschule Hannover, Viszeral und Transplantationschirurgie, Hannover (Germany); Schenk, Andrea; Selle, Dirk; Spindler, Wolf; Peitgen, Heinz-Otto [Centrum fuer Medizinische Diagnosesysteme und Visualisierung, Bremen (Germany)

    2004-02-01

    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.)

  1. 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

    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....... 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...

  2. Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Bratholm, L.A.; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    Full-protein nuclear magnetic resonance (NMR) shielding constants based on ab initio calculations are desirable, because they can assist in elucidating protein structures from NMR experiments. In this work, we present NMR shielding constants computed using a new automated fragmentation (J. Phys. ...... can obtain a representative subset of snapshots that gives the smallest predicted error, compared to experiment. Finally, we use this subset of snapshots to calculate the NMR shielding constants at the PE-KT3/pcSseg-2 level of theory for all atoms in the protein GB3....

  3. Forearm skin tissue dielectric constant measured at 300 MHz: effect of changes in skin vascular volume and blood flow.

    Science.gov (United States)

    Mayrovitz, Harvey N; Guo, Xiaoran; Salmon, Mark; Uhde, Matt

    2013-01-01

    Skin tissue dielectric constant (TDC) values measured via the open-ended coaxial probe method are useful non-invasive indices of local skin tissue water. However, the effect of skin blood flow (SBF) or skin blood volume (SBV) on TDC values is unknown. To determine the magnitude of such effects, we decreased forearm SBV via vertical arm raising for 5 min (test 1) and increased SBV by bicep cuff compression to 50 mmHg for 5 min (test 2) in 20 healthy supine subjects (10 men). TDC values were measured to a depth of 1·5 mm on anterior forearm, and SBF was measured with laser-Doppler system simultaneously on forearm and finger. Results indicate that decreasing vascular volume (test 1) was associated with a small but statistically significant reduction in TDC (3·0 ± 4·3%, P = 0·003) and increasing vascular volume (test 2) was associated with a slight but statistically significant increase in TDC (3·5 ± 3·0%, PTDC values (3·0-3·5%) over the wide range of induced SBV and SBF changes suggest a minor effect on clinically determined TDC values because of SBV or SBF changes or differences when comparing TDC longitudinally over time or among individuals of different groups in a research setting.

  4. Detection analysis of surface hydroxyl active sites and simulation calculation of the surface dissociation constants of aqueous diatomite suspensions

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Shu-Cui [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China); Wang, Zhi-Gang [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Zhang, Ji-Lin, E-mail: zjl@ciac.ac.cn [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Sun, De-Hui [Changchun Institute Technology, Changchun 130012 (China); Liu, Gui-Xia, E-mail: liuguixia22@163.com [Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China)

    2015-02-01

    Highlights: • To examine surface hydroxyl functional groups of the calcined diatomite by TGA-DSC, FTIR, and XPS. • To calculate the optimized log K{sub 1}, log K{sub 2} and log C values and the surface species distribution of each surface reactive site using ProtoFit and PHREEQC, respectively. - Abstract: The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation–deprotonation behavior was determined by continuous acid–base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m{sup 2}/g and large numbers of surface hydroxyl functional groups (i.e. ≡Si-OH, ≡Fe-OH, and ≡Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K{sub 1}, log K{sub 2}) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation–deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.

  5. A Physically-Intuitive Method for Calculation of the Local Lattice Constant from a High-Resolution Transmission Electron Microscopy Image by Fourier Analysis

    CERN Document Server

    Teherani, James T

    2013-01-01

    We have developed a physically-intuitive method to calculate the local lattice constant as a function of position in a high-resolution transmission electron microscopy image by performing a two-dimensional fast Fourier transform. We apply a Gaussian filter with appropriate spatial full-width-half-max (FWHM) bandwidth to the image centered at the desired location to calculate the local lattice constant (as opposed to the average lattice constant). Fourier analysis of the filtered image yields the vertical and horizontal lattice constants at this location. The process is repeated by stepping the Gaussian filter across the image to produce a set of local lattice constants in the vertical and horizontal direction as a function of position in the image. The method has been implemented in a freely available tool on nanoHUB.

  6. The permanent electric dipole moment of K, Rb or Cs atom can not be calculated by using the Boltzmann constant

    CERN Document Server

    You, Pei-Lin

    2008-01-01

    Using special capacitors our experiments discovered that the electric susceptibility Xe of K, Rb or Cs vapor varies in direct proportion to their density N, and inversely proportional to the absolute temperature T as polar molecules. Their capacitance(C) at different voltage (V) was measured. The C-V curve shows that the saturation polarization of K, Rb or Cs vapor has be observed when the field E more than ten to fiveth power V/m. The measurements show that the ground state K, Rb or Cs atom is polar atom with a large permanent electric dipole moment (EDM) of the order of eao (ao is Bohr radius) as excited state of hydrogen atom. But we can not calculate the EDM of an atom using Boltzmann constant. Because of the mechanism of polar atoms by which orientation polarization arises completely differs from polar molecules. The orientation polarization of polar molecule, such as HCl or H2O etc, is a molecule as a whole turned toward the direction of an external field. Unlike polar molecules, the orientation polariz...

  7. Simple transfer calibration method for a Cimel Sun-Moon photometer: calculating lunar calibration coefficients from Sun calibration constants.

    Science.gov (United States)

    Li, Zhengqiang; Li, Kaitao; Li, Donghui; Yang, Jiuchun; Xu, Hua; Goloub, Philippe; Victori, Stephane

    2016-09-20

    The Cimel new technologies allow both daytime and nighttime aerosol optical depth (AOD) measurements. Although the daytime AOD calibration protocols are well established, accurate and simple nighttime calibration is still a challenging task. Standard lunar-Langley and intercomparison calibration methods both require specific conditions in terms of atmospheric stability and site condition. Additionally, the lunar irradiance model also has some known limits on its uncertainty. This paper presents a simple calibration method that transfers the direct-Sun calibration constant, V0,Sun, to the lunar irradiance calibration coefficient, CMoon. Our approach is a pure calculation method, independent of site limits, e.g., Moon phase. The method is also not affected by the lunar irradiance model limitations, which is the largest error source of traditional calibration methods. Besides, this new transfer calibration approach is easy to use in the field since CMoon can be obtained directly once V0,Sun is known. Error analysis suggests that the average uncertainty of CMoon over the 440-1640 nm bands obtained with the transfer method is 2.4%-2.8%, depending on the V0,Sun approach (Langley or intercomparison), which is comparable with that of lunar-Langley approach, theoretically. In this paper, the Sun-Moon transfer and the Langley methods are compared based on site measurements in Beijing, and the day-night measurement continuity and performance are analyzed.

  8. 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 ultrasonogr

  9. Determining the unsaturated hydraulic conductivity of a compacted sand-bentonite mixture under constant volume and free-swell conditions

    CERN Document Server

    Cui, Yu-Jun; Loiseau, Cyril; Delage, Pierre; 10.1016/j.pce.2008.10.017

    2008-01-01

    Highly compacted sand-bentonite mixtures are often considered as possible engineered barriers in deep high-level radioactive waste disposals. In-situ, the saturation of these barriers from their initially unsaturated state is a complex hydro-mechanical coupled process in which temperature effects also play a role. The key parameter of this process is the unsaturated hydraulic conductivity of the barrier. In this paper, isothermal infiltration experiments were conducted to determine the unsaturated hydraulic conductivity according to the instantaneous profile method. To do so, total suction changes were monitored at different locations along the soil specimen by using resistivity relative humidity probes. Three constant volume infiltration tests were conducted showing, unexpectedly, a decrease of the hydraulic conductivity during infiltration. One test performed under free-swell conditions showed the opposite and standard trend. These observations were interpreted in terms of microstructure changes during wett...

  10. The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons.

    Science.gov (United States)

    Lutnaes, Ola B; Ruden, Torgeir A; Helgaker, Trygve

    2004-10-01

    Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the capability of B3LYP to calculate these coupling constants accurately, taking properly into account the vibrational contributions. In this work, vibrationally corrected indirect spin-spin coupling constants were calculated using the B3LYP functional for 10 rigid unsubstituted and substituted hydrocarbons: ethyne, ethene, allene, cyclopropene, cyclopropane, cyclobutene, pyrrole, furan, thiophene and benzene. The resulting spin-spin constants were compared with the available experimental values. The basis sets in these calculations give indirect nuclear spin-spin coupling constants of ethyne that are almost converged to the basis-set limit, making the intrinsic error of the computational method and the error in equilibrium geometry the main sources of error. On average, the B3LYP functional overestimates the indirect nuclear spin-spin coupling constants in hydrocarbons by 10%.

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

    Directory of Open Access Journals (Sweden)

    L.S. Takara

    2012-12-01

    Full Text Available This study evaluated the dynamic behavior of total and compartmental chest wall volumes [(V CW = rib cage (V RC + abdomen (V 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 CW increased in relation to resting values. There was a noticeable heterogeneity in the patterns of V CW regulation as EEV CW increased non-linearly in 17/30 "hyperinflators" and decreased in 13/30 "non-hyperinflators" (P < 0.05. EEV AB decreased slightly in 8 of the "hyperinflators", thereby reducing and slowing the rate of increase in end-inspiratory (EI V CW (P < 0.05. In contrast, decreases in EEV CW in the "non-hyperinflators" were due to the combination of stable EEV RC with marked reductions in EEV AB. These patients showed lower EIV 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 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.

  12. 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.

  13. Study of the systematic errors in the calculation of renormalization constants of the topological susceptibility on the lattice

    CERN Document Server

    Allès, B; Di Giacomo, Adriano; Pica, C

    2005-01-01

    We present a study of the systematic effects in the nonperturbative evaluation of the renormalization constants which appear in the field-theoretical determination of the topological susceptibility in pure Yang-Mills theory. The study is performed by computing the renormalization constants on configurations that have been calibrated by use of the Ginsparg-Wilson formalism and by cooling.

  14. 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

    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...

  15. Improving the Volume Dependence of Two-Body Binding Energies Calculated with Lattice QCD

    CERN Document Server

    Davoudi, Zohreh

    2011-01-01

    Volume modifications to the binding of two-body systems in large cubic volumes of extent L depend upon the total momentum and exponentially upon the ratio of L to the size of the boosted system. Recent work by Bour et al determined the momentum dependence of the leading volume modifications to nonrelativistic systems with periodic boundary conditions imposed on the single-particle wavefunctions, enabling them to numerically determine the scattering of such bound states using a low-energy effective field theory and Luschers finite-volume method. The calculation of bound nuclear systems directly from QCD using Lattice QCD has begun, and it is important to reduce the systematic uncertainty introduced into such calculations by the finite spatial extent of the gauge-field configurations. We extend the work of Bour et al from nonrelativistic quantum mechanics to quantum field theory by generalizing the work of Luscher and of Gottlieb and Rummukainen to boosted two-body bound states. The volume modifications to bind...

  16. 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 < 0.001). There was a moderate, significant inverse correlation of prostate volume to a positive biopsy result (r = -0.24, p = 0.004). The ellipsoid formula gives sufficient approximation of prostate volume on 3-Tesla mpMRI without endorectal coil. It allows a fast, valid volume calculation in prostate MRI datasets.

  17. On the calculation of nuclear spin-spin coupling constants. The bond length dependence of the Fermi contact term in H 2 and HD

    Science.gov (United States)

    Bacskay, George B.

    1995-08-01

    A theoretical study of the Fermi contact contribution to the HH and HD spin-spin coupling constant is reported, with special emphasis on its calculation using quantum chemical techniques over a wide range of internuclear distances, that has necessitated an extension of the existing methodology so the effects of near-degeneracy are properly treated. A detailed configuration interaction calculation on H 2 shows that as the molecule is stretched the coupling constant displays a sharp increase before decaying to zero as the molecule dissociates. Such distance dependence is reflected in the calculated vibrational averages of the coupling constant for HD that show a rapid increase with vibrational excitation.

  18. Respiratory influence on left atrial volume calculation with 3D-echocardiography

    DEFF Research Database (Denmark)

    Sørgaard, Mathias; Linde, Jesper J; Ismail, Hafsa;

    2016-01-01

    BACKGROUND: Left atrial volume (LAV) estimation with 3D echocardiography has been shown to be more accurate than 2D volume calculation. However, little is known about the possible effect of respiratory movements on the accuracy of the measurement. METHODS: 100 consecutive patients admitted...... with chest pain were examined with 3D echocardiography and LAV was quantified during inspiratory breath hold, expiratory breath hold and during free breathing. RESULTS: Of the 100 patients, only 65 had an echocardiographic window that allowed for 3D echocardiography in the entire respiratory cycle. Mean...

  19. The enhanced volume source boundary point method for the calculation of acoustic radiation problem

    Institute of Scientific and Technical Information of China (English)

    WANG Xiufeng; CHEN Xinzhao; WANG Youcheng

    2003-01-01

    The Volume Source Boundary Point Method (VSBPM) is greatly improved so that it will speed up the VSBPM's solution of the acoustic radiation problem caused by the vibrating body. The fundamental solution provided by Helmholtz equation is enforced in a weighted residual sense over a tetrahedron located on the normal line of the boundary node to replace the coefficient matrices of the system equation. Through the enhanced volume source boundary point analysis of various examples and the sound field of a vibrating rectangular box in a semi-anechoic chamber, it has revealed that the calculating speed of the EVSBPM is more than 10 times faster than that of the VSBPM while it works on the aspects of its calculating precision and stability, adaptation to geometric shape of vibrating body as well as its ability to overcome the non-uniqueness problem.

  20. Impact of Corrections to the Spallings Volume Calculation on Waste Isolation Pilot Plant Performance Assessment [Poster

    Energy Technology Data Exchange (ETDEWEB)

    Kicker, Dwayne Curtis; Herrick, Courtney G; Zeitler, Todd

    2016-01-01

    The numerical code DRSPALL (from direct release spallings) is written to calculate the volume of Waste Isolation Pilot Plant solid waste subject to material failure and transport to the surface (i.e., spallings) as a result of a hypothetical future inadvertent drilling intrusion into the repository. An error in the implementation of the DRSPALL finite difference equations was discovered and documented in a software problem report in accordance with the quality assurance procedure for software requirements. This paper describes the corrections to DRSPALL and documents the impact of the new spallings data from the modified DRSPALL on previous performance assessment calculations. Updated performance assessments result in more simulations with spallings, which generally translates to an increase in spallings releases to the accessible environment. Total normalized radionuclide releases using the modified DRSPALL data were determined by forming the summation of releases across each potential release pathway, namely borehole cuttings and cavings releases, spallings releases, direct brine releases, and transport releases. Because spallings releases are not a major contributor to the total releases, the updated performance assessment calculations of overall mean complementary cumulative distribution functions for total releases are virtually unchanged. Therefore, the corrections to the spallings volume calculation did not impact Waste Isolation Pilot Plant performance assessment calculation results.

  1. Impact of Corrections to the Spallings Volume Calculation on Waste Isolation Pilot Plant Performance Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Kicker, Dwayne Curtis [Stoller Newport News Nuclear, Inc., Carlsbad, NM (United States); Herrick, Courtney G [Sandia National Laboratories., Carlsbad, NM (United States); Zeitler, Todd [Sandia National Laboratories., Carlsbad, NM (United States)

    2015-11-01

    The numerical code DRSPALL (from direct release spallings) is written to calculate the volume of Waste Isolation Pilot Plant solid waste subject to material failure and transport to the surface (i.e., spallings) as a result of a hypothetical future inadvertent drilling intrusion into the repository. An error in the implementation of the DRSPALL finite difference equations was discovered and documented in a software problem report in accordance with the quality assurance procedure for software requirements. This paper describes the corrections to DRSPALL and documents the impact of the new spallings data from the modified DRSPALL on previous performance assessment calculations. Updated performance assessments result in more simulations with spallings, which generally translates to an increase in spallings releases to the accessible environment. Total normalized radionuclide releases using the modified DRSPALL data were determined by forming the summation of releases across each potential release pathway, namely borehole cuttings and cavings releases, spallings releases, direct brine releases, and transport releases. Because spallings releases are not a major contributor to the total releases, the updated performance assessment calculations of overall mean complementary cumulative distribution functions for total releases are virtually unchanged. Therefore, the corrections to the spallings volume calculation did not impact Waste Isolation Pilot Plant performance assessment calculation results.

  2. Dielectric constant obtained from TDR and volumetric moisture of soils in southern Brazil Constante dielétrica obtida com TDR e a umidade volumétrica de solos do sul do Brasil

    Directory of Open Access Journals (Sweden)

    Douglas Rodrigo Kaiser

    2010-06-01

    Full Text Available Soil moisture is the property which most greatly influences the soil dielectric constant, which is also influenced by soil mineralogy. The aim of this study was to determine mathematical models for soil moisture and the dielectric constant (Ka for a Hapludalf, two clayey Hapludox and a very clayey Hapludox and test the reliability of universal models, such as those proposed by Topp and Ledieu and their co-workers in the 80's, and specific models to estimate soil moisture with a TDR. Soil samples were collected from the 0 to 0.30 m layer, sieved through a mesh of 0.002 m diameter and packed in PVC cylinders with a 0.1 m diameter and 0.3 m height. Seven samples of each soil class were saturated by capillarity and a probe composed of two rods was inserted in each one of them. Moisture readings began with the saturated soil and concluded when the soil was near permanent wilting point. In each step, the samples were weighed on a precision scale to calculate volumetric moisture. Linear and polynomial models were adjusted for each soil class and for all soils together between soil moisture and the dielectric constant. Accuracy of the models was evaluated by the coefficient of determination, the standard error of estimate and the 1:1 line. The models proposed by Topp and Ledieu and their co-workers were not adequate for estimating the moisture in the soil classes studied. The adjusted linear and polynomial models for the entire set of data of the four soil classes did not have sufficient accuracy for estimating soil moisture. The greater the soil clay and Fe oxide content, the greater the dielectric constant of the medium for a given volumetric moisture. The specific models, θ = 0.40283 - 0.04231 Ka + 0.00194 Ka² - 0.000022 Ka³ (Hapludox θ = 0.01971 + 0.02902 Ka - 0.00086 Ka² + 0.000012 Ka³ (Hapludox -PF, θ = 0.01692 - 0.00507 Ka (Hapludalf and θ = 0.08471 + 0.01145 Ka (Hapludox-CA, show greater accuracy and reliability for estimating soil

  3. 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.

  4. Research on Cellular Instabilities of Lean Premixed Syngas Flames under Various Hydrogen Fractions Using a Constant Volume Vessel

    Directory of Open Access Journals (Sweden)

    Hong-Meng Li

    2014-07-01

    Full Text Available An experimental study of the intrinsic instabilities of H2/CO lean (φ = 0.4 to φ = 1.0 premixed flames at different hydrogen fractions ranging from 0% to 100% at elevated pressure and room temperature was performed in a constant volume vessel using a Schlieren system. The unstretched laminar burning velocities were compared with data from the previous literature and simulated results. The results indicate that excellent agreements are obtained. The cellular instabilities of syngas-air flames were discussed and critical flame radii were measured. When hydrogen fractions are above 50%, the flame tends to be more stable as the equivalence ratio increases; however, the instability increases for flames of lower hydrogen fractions. For the premixed syngas flame with hydrogen fractions greater than 50%, the decline in cellular instabilities induced by the increase in equivalence ratio can be attributed to a reduction of diffusive-thermal instabilities rather than increased hydrodynamic instabilities. For premixed syngas flames with hydrogen fractions lower than 50%, as the equivalence ratio increases, the cellular instabilities become more evident because the enhanced hydrodynamic instabilities become the dominant effect. For premixed syngas flames, the enhancement of cellular instabilities induced by the increase in hydrogen fraction is the result of both increasing diffusive-thermal and hydrodynamic instabilities.

  5. Visualization of Gas-to-Liquid (GTL) Fuel Liquid Length and Soot Formation in the Constant Volume Combustion Chamber

    Science.gov (United States)

    Azimov, Ulugbek; Kim, Ki-Seong

    In this research, GTL spray combustion was visualized in an optically accessible quiescent constant-volume combustion chamber. The results were compared with the spray combustion of diesel fuel. Fast-speed photography with direct laser sheet illumination was used to determine the fuel liquid-phase length, and shadowgraph photography was used to determine the distribution of the sooting area in the fuel jet. The results showed that the fuel liquid-phase length of GTL fuel jets stabilized at about 20-22mm from the injector orifice and mainly depended on the ambient gas temperature and fuel volatility. GTL had a slightly shorter liquid length than that of the diesel fuel. This tendency was also maintained when multiple injection strategy was applied. The penetration of the tip of the liquid-phase fuel during pilot injection was a little shorter than the penetration during main injection. The liquid lengths during single and main injections were identical. In the case of soot formation, the results showed that soot formation was mainly affected by air-fuel mixing, and had very weak dependence on fuel volatility.

  6. 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 ...

  7. Measurements of Enthalpy Change of Reaction of Formation, Molar Heat Capacity and Constant-Volume Combustion Energy of Solid Complex Yb(Et2dtc)3(phen)

    Institute of Scientific and Technical Information of China (English)

    Song Weiming; Hu Qilin; Chang Xuan; Chen Sanping; Xie Gang; Gao Shengli

    2006-01-01

    A ternary solid complex Yb(Et2dtc)3(phen) was obtained from the reaction of hydrous ytterbium chloride with sodium diethyldithiocarbamate (NaEt2dtc), and 1, 10-phenanthroline (o-phen·H2O) in absolute ethanol.The bonding characteristics of the complex were characterized by IR.The result shows Yb3+ bands with two sulfur atoms in the Na(Et2dtc)3 and two nitrogen atoms in the o-phen.The enthalpy change of liquid-phase reaction of formation of the complex ΔrHθm (l), was determined as being (-24.838±0.114) kJ·mol-1 at 298.15 K, by an RD-496 Ⅲ type heat conduction microcalormeter.The enthalpy change of the solid-phase reaction of formation of the complex ΔrHθm (s), was calculated as being (108.015±0.479) kJ·mol-1 on the basis of an appropriate thermochemistry cycle.The thermodynamics of liquid-phase reaction of formation of the complex was investigated by changing the temperature during the liquid-phase reaction.Fundamental parameters, the activation enthalpy, ΔHθ≠, the activation entropy, ΔSθ≠, the activation free energy, ΔGθ≠, the apparent reaction rate constant k, the apparent activation energy E, the pre-exponential constant A, and the reaction order n, were obtained by a combination of the reaction thermodynamic and kinetic equations with the data from the thermokinetic experiments.At the same time, the molar heat capacity of the complex cm, p, was determined to be (86.34±1.74) J·mol-1·K-1 by the same microcalormeter.The constant-volume combustion energy of the complex, ΔcU, was determined to be (-17954.08±8.11) kJ·mol-1 by an RBC-Ⅱ type rotating-bomb calorimeter at 298.15 K.Its standard enthalpy of combustion, ΔcHθm, and standard enthalpy of formation, ΔfHθm, were calculated to be (-17973.29±8.11) kJ·mol-1 and (-770.36±9.02) kJ·mol-1, respectively.

  8. Calculation of spectroscopic constants and radiative parameters for the A 1Σ+- X 1Σ+ electronic transitions of the CsLi and CsRb molecules

    Science.gov (United States)

    Smirnov, A. D.

    2016-12-01

    Vibrational, rotational, and centrifugal spectroscopic constants; radiative parameters (the Einstein coefficients for spontaneous emission, the oscillator strengths for absorption, and the Franck-Condon factors), the r v' v″-centroids; the wavenumbers of rotational lines of rovibronic transitions in the systems of bands A 1Σ+- X 1Σ+ of CsLi (0 ≤ v' ≤ 25, 0 ≤ v″ ≤ 51, j = 0, 30, 50, 70, 100) and CsRb (0 ≤ v' ≤ 30, 0 ≤ v″ ≤ 64, j = 0, 50, 100) molecules; and the radiative lifetimes for excited electronic states are calculated. The calculations are carried out on the basis of semiempirical potential curves constructed in this work. The calculated spectroscopic constants are compared with the experimental data. The lifetimes have been obtained for the first time.

  9. Atomistic calculation of elastic constants of alpha-iron containing point defects by means of magnetic interatomic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Chiesa, S. [Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Derlet, P.M. [Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland)], E-mail: peter.derlet@psi.ch; Dudarev, S.L. [EURATOM/UKAEA Fusion Association, Culham Science Centre, Oxfordshire OX14 3DB (United Kingdom); Van Swygenhoven, H. [Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland)

    2009-04-30

    The recently developed magnetic potential for ferromagnetic BCC Fe [S.L. Dudarev, P.M. Derlet, J. Phys. ondens. Mat. 17 (2005) 7097; P.M. Derlet, S.L. Dudarev, Prog. Mater. Sci. 52 (2007) 299] is used to investigate the change in the elastic constants of bcc {alpha}-Fe as a function of a concentration of interstitial and vacancy defects. The results are discussed in terms of experiment and current theoretical understanding.

  10. 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.

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

    KAUST Repository

    Zhang, Ji

    2013-07-01

    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 and 650. nm, 10. nm FWHM). After calibration, statistical analysis shows that the uncertainty of the two-color temperature is less than 5%, while it is about 50% for the KL factor. This technique is then applied to the spray combustion of biodiesel and diesel fuels under an ambient oxygen concentration of 21% and ambient temperatures of 800, 1000 and 1200. K. The heat release result shows higher energy utilization efficiency for biodiesel compared to diesel under all conditions; meanwhile, diesel shows a higher pressure increase due to its higher heating value. Biodiesel yields a lower temperature inside the flame area, a longer soot lift-off length, and a smaller soot area compared to diesel. Both the KL factor and the total soot with biodiesel are lower than with diesel throughout the entire combustion process, and this difference becomes larger as the ambient temperature decreases. Biodiesel shows approximately 50-100. K lower temperatures than diesel at the quasi-steady stage for 1000 and 1200. K ambient temperature, while diesel shows a lower temperature than biodiesel at 800. K ambient. This result may raise the question of how important the flame temperature is in explaining the higher NO. x emissions often observed during biodiesel combustion. Other factors may also play an important role in controlling NO. x emissions. Both biodiesel and diesel temperature measurements show a monotonic dependence on the ambient temperature. However, the ambient temperature appears to have a more significant effect on the soot formation and oxidation in diesel combustion, while biodiesel combustion soot characteristics shows relative insensitivity to the ambient temperature. © 2013 Elsevier Ltd.

  12. 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.

  13. Finite Volume Numerical Methods for Aeroheating Rate Calculations from Infrared Thermographic Data

    Science.gov (United States)

    Daryabeigi, Kamran; Berry, Scott A.; Horvath, Thomas J.; Nowak, Robert J.

    2006-01-01

    The use of multi-dimensional finite volume heat conduction techniques for calculating aeroheating rates from measured global surface temperatures on hypersonic wind tunnel models was investigated. Both direct and inverse finite volume techniques were investigated and compared with the standard one-dimensional semi-infinite technique. Global transient surface temperatures were measured using an infrared thermographic technique on a 0.333-scale model of the Hyper-X forebody in the NASA Langley Research Center 20-Inch Mach 6 Air tunnel. In these tests the effectiveness of vortices generated via gas injection for initiating hypersonic transition on the Hyper-X forebody was investigated. An array of streamwise-orientated heating striations was generated and visualized downstream of the gas injection sites. In regions without significant spatial temperature gradients, one-dimensional techniques provided accurate aeroheating rates. In regions with sharp temperature gradients caused by striation patterns multi-dimensional heat transfer techniques were necessary to obtain more accurate heating rates. The use of the one-dimensional technique resulted in differences of 20% in the calculated heating rates compared to 2-D analysis because it did not account for lateral heat conduction in the model.

  14. Venous and fingertip blood to calculate plasma volume shift following exercise.

    Science.gov (United States)

    Knowlton, R G; Brown, D D; Hetzler, R K; Sikora, L M

    1990-12-01

    This study determined whether fingertip blood samples used to calculate percentage change in calculated plasma volume following exercise were in agreement with values obtained from venous blood samples. Twenty-five subjects engaged in two cycle ergometer exercises at 100 and 200 W, with percentage plasma volume shift (% PVS) determined after each from venous (VB) and fingertip (FT) blood. Values for % PVS were FT -6.25% compared with VB -8.04% (P less than 0.05), with the correlation between the two methods at r = 0.88. The following equation was established: corrected FT % PVS = (0.8662 * FT) - 2.625; SEE = 2.60%. In order to cross-validate this equation, fifteen additional subjects submitted to VB and FT. Corrected FT % PVS using the established equation resulted in a mean value of 9.53 compared with 10.53% for actual VB % PVS. Although these means were not significantly different, there was approximately a 25% chance that the corrected FT % PVS would be more than one standard error of estimate from the regression line. It was concluded that FT underestimates VB % PVS. However, when limited to group data, FT can be corrected to favorably represent VB % PVS following moderate to heavy cycle ergometer exercise.

  15. Volumic activities measurements and equivalent doses calculation of indoor 222Rn in Morocco

    Directory of Open Access Journals (Sweden)

    Abdelmajid Choukri

    2015-09-01

    Full Text Available Purpose: As a way of prevention, we have measured the volumic activities of indoor 222Rn and we have calculated the corresponding effective dose in some dwellings and enclosed areas in Morocco. Seasonal variation of Radon activities and Relationships between variation of these activities and some parameters such height, depth and type of construction were also established in this work.Methods: The passive time-integrated method of using a solid state nuclear track detector (LR-115 type II was employed. These films, cut in pieces of 3.4 ´ 2.5 cm2, were placed in detector holders and enclosed in heat-scaled polyethylene bags.Results: The measured volumic activities of radon vary in houses, between 31 and 136 Bq/m3 (0.55 and 2.39 mSv/year with an average value of 80 Bq/m3 (1.41 mSv/year. In enclosed work area, they vary between 60 Bq/m3 (0.38 mSv/year in an ordinary area to 1884 Bq/m3 (11.9 mSv/year at not airy underground level of 12 m. the relatively higher volumic activities of 222Rn in houses were measured in Youssoufia and khouribga towns situated in regions rich in phosphate deposits. Measurements at the geophysical observatory of Berchid show that the volumic activity of radon increases with depth, this is most probably due to decreased ventilation. Conclusion: The obtained results show that the effective dose calculated for indoor dwellings are comparable to those obtained in other regions in the word. The risks related to the volumic activities of indoor radon could be avoided by simple precautions such the continuous ventilation. The reached high value of above 1884 Bq/m3 don't present any risk for workers health in the geophysical observatory of Berchid because workers spend only a few minutes by day in the cellar to control and reregister data.

  16. Recording and Calculating Gunshot Sound—Change of the Volume in Reference to the Distance

    Science.gov (United States)

    Nikolaos, Tsiatis E.

    2010-01-01

    An experiment was conducted in an open practice ground (shooting range) regarding the recording of the sound of gunshots. Shots were fired using various types of firearms (seven pistols, five revolvers, two submachine guns, one rifle, and one shotgun) in different calibers, from several various distances with reference to the recording sources. Both, a conventional sound level meter (device) and a measurement microphone were used, having been placed in a fixed point behind the shooting line. The sound of each shot was recorded (from the device). At the same time the signal received by the microphone was transferred to a connected computer through an appropriate audio interface with a pre-amplifier. Each sound wave was stored and depicted as a wave function. After the physic-mathematical analysis of these depictions, the volume was calculated in the accepted engineering units(Decibels or dB) of Sound Pressure Level (SPL). The distances from the recording sources were 9.60 meters, 14.40 m, 19.20 m, and 38.40 m. The experiment was carried out by using the following calibers: .22 LR, 6.35 mm(.25 AUTO), 7.62 mm Tokarev(7,62×25), 7.65 mm(.32 AUTO), 9 mm Parabellum(9×19), 9 mm Short(9×17), 9 mm Makarov(9×18), .45 AUTO, .32 S&W, .38 S&W, .38 SPECIAL, .357 Magnum, 7,62 mm Kalashnikov(7,62×39) and 12 GA. Tables are given for the environmental conditions (temperature, humidity, altitude & barometric pressure), the length of the barrel of each gun, technical characteristics of the used ammunition, as well as for the volume taken from the SLM. The data for the sound intensity were collected after 168 gunshots (158 single shot & 10 bursts). According to the results, a decreasing of the volume, equivalent to the increasing of the distance, was remarked, as it was expected. Values seem to follow the Inverse square Law. For every doubling of the distance from the sound source, the sound intensity diminishes by 5.9904±0.2325 decibels (on average). In addition, we have the

  17. Molecular statics calculations of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models

    Science.gov (United States)

    Rustad, James R.; Felmy, Andrew R.; Hay, Benjamin P.

    1996-05-01

    A new approach to estimating stability constants for proton binding in multisite surface complexation models is presented. The method is based on molecular statics computation of energies for the formation of proton vacancies and interstitials in ideal periodic slabs representing the (100), (110), (010), (001), and (021) surfaces of goethite. Gas-phase energies of clusters representing the hydrolysis products of ferric iron are calculated using the same potential energy functions used for the surface. These energies are linearly related to the hydrolysis constants for ferric iron in aqueous solution. Stability constants for proton binding at goethite surfaces are estimated by assuming the same log K- Δ E relationship for goethite surface protonation reactions. These stability constants predict a pH of zero charge of 8.9, in adequate agreement with measurements on CO 2-free goethite. The estimated stability constants differ significantly from previous estimations based on Pauling bond strength. We find that nearly all the surface oxide ions are reactive; nineteen of the twenty-six surface sites investigated have log Kint between 7.7 and 9.4. This implies a site density between fifteen and sixteen reactive sites/nm for crystals dominated by (110) and (021) crystal faces.

  18. Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models

    Energy Technology Data Exchange (ETDEWEB)

    Marenich, Aleksandr; Ding, Wendu; Cramer, Christopher J.; Truhlar, Donald G.

    2012-06-07

    First and second dissociation constants (pKa values) of oxalic acid, malonic acid, and adipic acid were computed by using a number of theoretical protocols based on density functional theory and using both continuum solvation models and mixed discrete-continuum solvation models. We show that fully implicit solvation models (in which the entire solvent is represented by a dielectric continuum) fail badly for dicarboxylic acids with mean unsigned errors averaged over six pKa values) of 2.4-9.0 log units, depending on the particular implicit model used. The use of water-solute clusters and accounting for multiple conformations in solution significantly improve the performance of both generalized Born solvation models and models that solve the nonhomogeneous dielectric Poisson equation for bulk electrostatics. The four most successful models have mean unsigned errors of only 0.6-0.8 log units.

  19. 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......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 singles and doubles amplitudes - SOPPA(CCSD). Attention is given to the effect of the so-called W 4 term, which has not been included in previous SOPPA spin-spin coupling constant studies of these molecules. Large sets of Gaussian basis functions, optimized for the calculation of indirect nuclear spin...

  20. Modeling Atmospheric Emissions and Calculating Mortality Rates Associated with High Volume Hydraulic Fracturing Transportation

    Science.gov (United States)

    Mathews, Alyssa

    Emissions from the combustion of fossil fuels are a growing pollution concern throughout the global community, as they have been linked to numerous health issues. The freight transportation sector is a large source of these emissions and is expected to continue growing as globalization persists. Within the US, the expanding development of the natural gas industry is helping to support many industries and leading to increased transportation. The process of High Volume Hydraulic Fracturing (HVHF) is one of the newer advanced extraction techniques that is increasing natural gas and oil reserves dramatically within the US, however the technique is very resource intensive. HVHF requires large volumes of water and sand per well, which is primarily transported by trucks in rural areas. Trucks are also used to transport waste away from HVHF well sites. This study focused on the emissions generated from the transportation of HVHF materials to remote well sites, dispersion, and subsequent health impacts. The Geospatial Intermodal Freight Transport (GIFT) model was used in this analysis within ArcGIS to identify roadways with high volume traffic and emissions. High traffic road segments were used as emissions sources to determine the atmospheric dispersion of particulate matter using AERMOD, an EPA model that calculates geographic dispersion and concentrations of pollutants. Output from AERMOD was overlaid with census data to determine which communities may be impacted by increased emissions from HVHF transport. The anticipated number of mortalities within the impacted communities was calculated, and mortality rates from these additional emissions were computed to be 1 in 10 million people for a simulated truck fleet meeting stricter 2007 emission standards, representing a best case scenario. Mortality rates due to increased truck emissions from average, in-use vehicles, which represent a mixed age truck fleet, are expected to be higher (1 death per 341,000 people annually).

  1. Two-stage Lagrangian modeling of ignition processes in ignition quality tester and constant volume combustion chambers

    KAUST Repository

    Alfazazi, Adamu

    2016-08-10

    The ignition characteristics of isooctane and n-heptane in an ignition quality tester (IQT) were simulated using a two-stage Lagrangian (TSL) model, which is a zero-dimensional (0-D) reactor network method. The TSL model was also used to simulate the ignition delay of n-dodecane and n-heptane in a constant volume combustion chamber (CVCC), which is archived in the engine combustion network (ECN) library (http://www.ca.sandia.gov/ecn). A detailed chemical kinetic model for gasoline surrogates from the Lawrence Livermore National Laboratory (LLNL) was utilized for the simulation of n-heptane and isooctane. Additional simulations were performed using an optimized gasoline surrogate mechanism from RWTH Aachen University. Validations of the simulated data were also performed with experimental results from an IQT at KAUST. For simulation of n-dodecane in the CVCC, two n-dodecane kinetic models from the literature were utilized. The primary aim of this study is to test the ability of TSL to replicate ignition timings in the IQT and the CVCC. The agreement between the model and the experiment is acceptable except for isooctane in the IQT and n-heptane and n-dodecane in the CVCC. The ability of the simulations to replicate observable trends in ignition delay times with regard to changes in ambient temperature and pressure allows the model to provide insights into the reactions contributing towards ignition. Thus, the TSL model was further employed to investigate the physical and chemical processes responsible for controlling the overall ignition under various conditions. The effects of exothermicity, ambient pressure, and ambient oxygen concentration on first stage ignition were also studied. Increasing ambient pressure and oxygen concentration was found to shorten the overall ignition delay time, but does not affect the timing of the first stage ignition. Additionally, the temperature at the end of the first stage ignition was found to increase at higher ambient pressure

  2. Spray combustion of biomass-based renewable diesel fuel using multiple injection strategy in a constant volume combustion chamber

    KAUST Repository

    Jing, Wei

    2016-05-26

    Effect of a two-injection strategy associated with a pilot injection on the spray combustion process was investigated under conventional diesel combustion conditions (1000 K and 21% O2 concentration) for a biomass-based renewable diesel fuel, i.e., biomass to liquid (BTL), and a regular No. 2 diesel in a constant volume combustion chamber using multiband flame measurement and two-color pyrometry. The spray combustion flame structure was visualized by using multiband flame measurement to show features of soot formation, high temperature and low temperature reactions, which can be characterized by the narrow-band emissions of radicals or intermediate species such as OH, HCHO, and CH. The objective of this study was to identify the details of multiple injection combustion, including a pilot and a main injection, and to provide further insights on how the two injections interact. For comparison, three injection strategies were considered for both fuels including a two-injection strategy (Case TI), single injection strategy A (Case SA), and single injection strategy B (Case SB). Multiband flame results show a strong interaction, indicated by OH emissions between the pilot injection and the main injection for Case TI while very weak connection is found for the narrow-band emissions acquired through filters with centerlines of 430 nm and 470 nm. A faster flame development is found for the main injection of Case TI compared to Cases SA and SB, which could be due to the high temperature environment and large air entrainment from the pilot injection. A lower soot level is observed for the BTL flame compared to the diesel flame for all three injection types. Case TI has a lower soot level compared to Cases SA and SB for the BTL fuel, while the diesel fuel maintains a similar soot level among all three injection strategies. Soot temperature of Case TI is lower for both fuels, especially for diesel. Based on these results, it is expected that the two-injection strategy could be

  3. Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

    Science.gov (United States)

    Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

    2016-12-01

    We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

  4. The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods.

    Science.gov (United States)

    Angeli, Celestino; Calzado, Carmen J

    2012-07-21

    The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes has shown to give poor results if applied on a minimal active space complete active space self-consistent field (CASSCF) wavefunction. In this work, we identify the origin of this problem in the starting CASSCF orbitals, which are exceedingly localized on the metal atoms. Focusing on the case of antiferromagnetic systems, it is shown that the form of the active orbitals has a dramatic effect on the relative description of the neutral and ionic structures. Finally, a simple and computational inexpensive strategy is proposed for the calculation of a set of magnetic orbitals describing in a more balanced way the neutral and ionic structures. The use of these orbitals, instead the CASSCF ones, in minimal active space MRPT2 calculations leads to a marked improvement of the J values, which become in reasonable agreement with those obtained with the expensive high level difference dedicated configuration interaction approach and with the experimental values.

  5. Calculation of the Residual Blood Volume after Acute, Non-Ongoing Hemorrhage Using Serial Hematocrit Measurements and the Volume of Isotonic Fluid Infused: Theoretical Hypothesis Generating Study.

    Science.gov (United States)

    Oh, Won Sup; Chon, Sung-Bin

    2016-05-01

    Fluid resuscitation, hemostasis, and transfusion is essential in care of hemorrhagic shock. Although estimation of the residual blood volume is crucial, the standard measuring methods are impractical or unsafe. Vital signs, central venous or pulmonary artery pressures are inaccurate. We hypothesized that the residual blood volume for acute, non-ongoing hemorrhage was calculable using serial hematocrit measurements and the volume of isotonic solution infused. Blood volume is the sum of volumes of red blood cells and plasma. For acute, non-ongoing hemorrhage, red blood cell volume would not change. A certain portion of the isotonic fluid would increase plasma volume. Mathematically, we suggest that the residual blood volume after acute, non-ongoing hemorrhage might be calculated as 0·25N/[(Hct1/Hct2)-1], where Hct1 and Hct2 are the initial and subsequent hematocrits, respectively, and N is the volume of isotonic solution infused. In vivo validation and modification is needed before clinical application of this model.

  6. 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...

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

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    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.

  8. Free volume study on the origin of dielectric constant in a fluorine-containing polyimide blend: poly(vinylidene fluoride-co-hexafluoro propylene)/poly(ether imide).

    Science.gov (United States)

    Ramani, R; Das, V; Singh, A; Ramachandran, R; Amarendra, G; Alam, S

    2014-10-23

    The dielectric constant of fluorinated polymides, their blends, and composites is known to decrease with the increase in free volume due to a decrease in the number of polarizable groups per unit volume. Herein, we report an interesting finding on the origin of dielectric constant in a polymer blend prepared using a fluorine-containing polymer and a polyimide probed in terms of its available free volume, which is distinct from the generally observed behavior in fluorinated polyimides. For this study, a blend of poly(vinylidene fluoride-co-hexafluoro propylene) and poly(ether imide) was chosen and the interaction between them was studied using FTIR, XRD, TGA, and SEM. The blend was investigated by positron annihilation lifetime spectroscopy (PALS), Doppler broadening (DB), and dielectric analysis (DEA). With the increase in the free volume content in the blend, surprisingly, the dielectric constant also increases and is attributed to additional space available for the polarizable groups to orient themselves to the applied electric field. The results obtained would pave the way for more effective design of polymeric electrical charge storage devices.

  9. First principles calculations of formation energies and elastic constants of inclusions α-Al2O3, MgO and AlN in aluminum alloy

    Science.gov (United States)

    Liu, Yu; Huang, Yuanchun; Xiao, Zhengbing; Yang, Chuge; Reng, Xianwei

    2016-05-01

    In this paper, the formation energies and elastic constants of α-Al2O3, MgO and AlN in both rock salt (cubic) and wurtzite (hexagonal) structures were investigated by first principles calculations. The results show that the formation energy being -17.8, -6.3, -3.06 and -3.46 eV/formula unit for α-Al2O3, MgO, AlN (rock salt) and AlN (wurtzite). It suggests that in the ground state, α-Al2O3 is relatively more stable than MgO and AlN. The elastic properties for a polycrystalline in the ground state were calculated with the obtained elastic constants, the elastic properties reveal the rock salt structure AlN is the hardest particles among all the inclusions, and all of these inclusions are classified as brittle materials, which is detrimental to the ductile nature of aluminum matrix. The calculated anisotropy index shows that the AlN (wurtzite) and α-Al2O3 have a lower degree of anisotropy compared with MgO and AlN (rock salt). The calculated results are in good agreement with the values of experimental and other works.

  10. 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.

  11. 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.

  12. Proposition of group molar constants for sodium to calculate the partial solubility parameters of sodium salts using the van Krevelen group contribution method.

    Science.gov (United States)

    Barra, J; Peña, M A; Bustamante, P

    2000-04-01

    The aim of this study is to propose, for the first time, a set of group molar constants for sodium to calculate the partial solubility parameters of sodium salts. The values were estimated using the few experimental partial solubility parameters of acid/sodium salt series available either from the literature (benzoic acid/Na, ibuprofen acid/Na, diclofenac Na) or determined in this work (salicylic acid/Na, p-aminobenzoic acid/Na, diclofenac), the group contribution method of van Krevelen to calculate the partial parameters of the acids, and three reasonable hypothesis. The experimental method used is a modification of the extended Hansen approach based on a regression analysis of the solubility mole fraction of the drug lnX(2) against models including three- or four-partial solubility parameters of a series of pure solvents ranging from non-polar (heptane) to highly polar (water). The modified method combined with the four-parameter model provided the best results for both acids and sodium derivatives. The replacement of the acidic proton by sodium increased the dipolar and basic partial solubility parameters, whereas the dispersion parameter remained unaltered, thus increasing the overall total solubility parameter of the salt. The proposed group molar constants of sodium are consistent with the experimental results as sodium has a relatively low London dispersion molar constant (identical to that of -OH), a very high Keesom dipolar molar constant (identical to that of -NO(2), two times larger than that of -OH), and a very high hydrogen bonding molar constant (identical to that of -OH). The proposed values are: F((Na)d)=270 (J cm(3))(1/2) mol(-1); F((Na)p)=1030 (J cm(3))(1/2) mol(-1); U((Na)h)=17000 J mol(-1). Like the constants for the other groups, the group molar constants proposed for sodium are certainly not the exact values. However, they are believed to be a fair approximation of the impact of sodium on the partial solubility parameters and, therefore, can

  13. A finite-volume numerical method to calculate fluid forces and rotordynamic coefficients in seals

    Science.gov (United States)

    Athavale, M. M.; Przekwas, A. J.; Hendricks, R. C.

    1992-01-01

    A numerical method to calculate rotordynamic coefficients of seals is presented. The flow in a seal is solved by using a finite-volume formulation of the full Navier-Stokes equations with appropriate turbulence models. The seal rotor is perturbed along a diameter such that the position of the rotor is a sinusoidal function of time. The resulting flow domain changes with time, and the time-dependent flow in the seal is solved using a space conserving moving grid formulation. The time-varying fluid pressure reaction forces are then linked with the rotor center displacement, velocity and acceleration to yield the rotordynamic coefficients. Results for an annular seal are presented, and compared with experimental data and other more simplified numerical methods.

  14. A Comparative Study of Elastic Constants of NiTi and NiAl Alloys from First-Principle Calculations

    Institute of Scientific and Technical Information of China (English)

    Jianmin Lu; Qingmiao Hu; Rui Yang

    2009-01-01

    To investigate the origin of the strong dependence of martensitic transformation temperature on composition,the elastic properties of high temperature B2 phases of both NiTi and NiAl were calculated by a first-principle method, the exact-muffin orbital method within coherent potential approximation. In the composition range of 50-56 at. pct Ni of NiTi and 60-70 at. pct Ni of NiAI in which martensitic transformation occurs, non-basalplane shear modulus c44 increases with increasing Ni content, while basal-plane shear modulus c' decreases.In the above composition ranges however the transformation temperature of NiAI increases with increasing Ni content while that of NiTi decreases from experimental observation. The softening of c' is experimentally observed only in NiAl, and the decrease of c' with increasing Ni content is responsible for the increase of transformation temperature. The result of the present work demonstrates that, besides c', c44 also influences the martensitic transformation of NiTi and plays quite important a role.

  15. Unique Physically Anchored Cryptographic Theoretical Calculation of the Fine-Structure Constant {\\alpha} Matching both the g/2 and Interferometric High-Precision Measurements

    CERN Document Server

    Rhodes, Charles Kirkham

    2010-01-01

    The fine-structure constant {\\alpha}, the dimensionless number that represents the strength of electromagnetic coupling in the limit of sufficiently low energy interactions, is the crucial fundamental physical parameter that governs a nearly limitless range of phenomena involving the interaction of radiation with materials. Ideally, the apparatus of physical theory should be competent to provide a calculational procedure that yields a quantitatively correct value for {\\alpha} and the physical basis for its computation. This study presents the first demonstration of an observationally anchored theoretical procedure that predicts a unique value for {\\alpha} that stands in full agreement with the best (~370 ppt) high-precision experimental determinations. In a directly connected cryptographic computation, the method that gives these results also yields the magnitude of the cosmological constant {\\Omega}{\\Lambda} in conformance with the observational data and the condition of perfect flatness ({\\Omega}{\\Lambda} +...

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    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 (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections......-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....

  17. 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.

  18. Prediction of the Conductance of Strong Electrolytes and the Calculation of the Ionization Constant of Weak Electrolytes in a Dilute Solution by a New Equation

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    In order to predict the conductance for dilute 1-1 valent electrolyte solutions,a new conductance equation was proposed based on the Onsager and Onsagar-Fuoss-Chen conductance equation.It has only one parameter A,which can be obtained directly from the data of ionic limiting molar conductivity Λ∞m,and its expression is very simple.The new equation has been verified by the experimental molar conductivities of some single strong electrolyte and mixed electrolyte solutions at 298.15 K reported in literatures.The results are in good agreement with the experimental data.Meanwhile the ionization constants of some weak electrolyte solutions were calculated by a modified equation of this new equation,and it was also found that the calculation results are in good agreement with the data in the literature.

  19. Ab initio calculations on the spectroscopic constants,vibrational levels and classical turning points for the 21Πu state of dimer 7Li2

    Institute of Scientific and Technical Information of China (English)

    Liu Yu-Fang; Sun Jin-Feng; Ma Heng; Zhu Zun-Lue

    2007-01-01

    The accurate dissociation energy and harmonic frequency for the highly excited 21 Πu state of dimer 7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space.The calculated results are in excellent agreement with experimental measurements.The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4ao to 37.0ao.And the conclusion is gained that the basis set 6-311++G(d,p) is a most suitable one.The calculated spectroscopic constants De,Re,ωe,ωeχe,αe and Be at 6-311++G(d,p) are 0.9670 eV,0.3125 nm,238.6 cm-1,1.3705cm-1,0.0039 cm-1 and 0.4921 cm-1.respectively.The vibrational levels are calculated by solving the radial Schr(o)dinger equation of nuclear motion.A total of 53 vibrational levels are found and reported for the first time.The classical turning points have been computed.Comparing with the measurements,in which only the first nine vibrational levels have been obtained so far,the present calculations are very encouraging.A careful comparison of the present results of the parameters De and ωe with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results,thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.

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

    Science.gov (United States)

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

    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, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. 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.

  1. 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.

  2. Eruption versus intrusion? Arrest of propagation of constant volume, buoyant, liquid-filled cracks in an elastic, brittle host

    Science.gov (United States)

    Taisne, B.; Tait, S.

    2009-06-01

    When a volume of magma is released from a source at depth, one key question is whether or not this will culminate in an eruption or in the emplacement of a shallow intrusion. We address some of the physics behind this question by describing and interpreting laboratory experiments on the propagation of cracks filled with fixed volumes of buoyant liquid in a brittle, elastic host. Experiments were isothermal, and the liquid was incompressible. The cracks propagated vertically because of liquid buoyancy but were then found to come to a halt at a configuration of static mechanical equilibrium, a result that is inconsistent with the prediction of the theory of linear elastic fracture mechanics in two dimensions. We interpret this result as due to a three-dimensional effect. At the curved crack front, horizontal cracking is necessary in order for vertical propagation to take place. As the crack elongates and thins, the former becomes progressively harder and, in the end, impossible to fracture. We present a scaling law for the final length and breadth of cracks as a function of a governing dimensionless parameter, constructed from the liquid volume, the buoyancy, and host fracture toughness. An important implication of this result is that a minimum volume of magma is required for a volcanic eruption to occur for a given depth of magma reservoir.

  3. 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.

  4. Reaction rate constant of CH2O + H = HCO + H2 revisited: a combined study of direct shock tube measurement and transition state theory calculation.

    Science.gov (United States)

    Wang, Shengkai; Dames, Enoch E; Davidson, David F; Hanson, Ronald K

    2014-11-06

    The rate constant of the H-abstraction reaction of formaldehyde (CH2O) by hydrogen atoms (H), CH2O + H = H2 + HCO, has been studied behind reflected shock waves with use of a sensitive mid-IR laser absorption diagnostic for CO, over temperatures of 1304-2006 K and at pressures near 1 atm. C2H5I was used as an H atom precursor and 1,3,5-trioxane as the CH2O precursor, to generate a well-controlled CH2O/H reacting system. By designing the experiments to maintain relatively constant H atom concentrations, the current study significantly boosted the measurement sensitivity of the target reaction and suppressed the influence of interfering reactions. The measured CH2O + H rate constant can be expressed in modified Arrhenius from as kCH2O+H(1304-2006 K, 1 atm) = 1.97 × 10(11)(T/K)(1.06) exp(-3818 K/T) cm(3) mol(-1)s(-1), with uncertainty limits estimated to be +18%/-26%. A transition-state-theory (TST) calculation, using the CCSD(T)-F12/VTZ-F12 level of theory, is in good agreement with the shock tube measurement and extended the temperature range of the current study to 200-3000 K, over which a modified Arrhenius fit of the rate constant can be expressed as kCH2O+H(200-3000 K) = 5.86 × 10(3)(T/K)(3.13) exp(-762 K/T) cm(3) mol(-1)s(-1).

  5. Effects of ambient temperature and oxygen concentration on diesel spray combustion using a single-nozzle injector in a constant volume combustion chamber

    KAUST Repository

    Jing, Wei

    2013-09-02

    This work investigates the effects of ambient conditions on diesel spray combustion in an optically accessible, constant volume chamber using a single-nozzle fuel injector. The ambient O2 concentration was varied between five discrete values from 10% to 21% and three different ambient temperatures (800 K, 1000 K, and 1200 K). These conditions simulate different exhaust gas recirculation (EGR) levels and ambient temperatures in diesel engines. Both conventional diesel combustion and low temperature combustion (LTC) modes were observed under these conditions. A transient analysis and a quasi-steady state analysis are employed in this article. The transient analysis focuses on the flame development from beginning to the end, illustrating how the flame structure changes during this process; the quasi-steady state analysis focuses on the stable flame structure. The transient analysis was conducted using high-speed imaging of both OH* chemiluminescence and natural luminosity (NL). In addition, three different images were acquired using an ICCD camera, corresponding to OH* chemiluminescence, narrow-band flame emission at 430 nm (Band A) and at 470 nm (Band B), and were used to investigate the quasi-steady state combustion process. From the transient analysis, it was found that the NL signal becomes stronger and confined to narrow regions when the temperature and O2 concentration increase during the development of flame. The OH* intensity is much lower for the 10% ambient O2 and 800 K conditions compared to the higher temperatures and O2 levels. This implies the occurrence of LTC under these conditions. Results from the quasi-steady combustion stage indicate that high-temperature reactions effectively oxidize the soot in the downstream locations where only OH* signal is observed. In addition, an area was calculated for each spectral region, and results show that the area of Band A and Band B emissions in these images is larger than the area of OH* emissions at the lower O2

  6. 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.

  7. Methods and computer executable instructions for rapidly calculating simulated particle transport through geometrically modeled treatment volumes having uniform volume elements for use in radiotherapy

    Science.gov (United States)

    Frandsen, Michael W.; Wessol, Daniel E.; Wheeler, Floyd J.

    2001-01-16

    Methods and computer executable instructions are disclosed for ultimately developing a dosimetry plan for a treatment volume targeted for irradiation during cancer therapy. The dosimetry plan is available in "real-time" which especially enhances clinical use for in vivo applications. The real-time is achieved because of the novel geometric model constructed for the planned treatment volume which, in turn, allows for rapid calculations to be performed for simulated movements of particles along particle tracks there through. The particles are exemplary representations of neutrons emanating from a neutron source during BNCT. In a preferred embodiment, a medical image having a plurality of pixels of information representative of a treatment volume is obtained. The pixels are: (i) converted into a plurality of substantially uniform volume elements having substantially the same shape and volume of the pixels; and (ii) arranged into a geometric model of the treatment volume. An anatomical material associated with each uniform volume element is defined and stored. Thereafter, a movement of a particle along a particle track is defined through the geometric model along a primary direction of movement that begins in a starting element of the uniform volume elements and traverses to a next element of the uniform volume elements. The particle movement along the particle track is effectuated in integer based increments along the primary direction of movement until a position of intersection occurs that represents a condition where the anatomical material of the next element is substantially different from the anatomical material of the starting element. This position of intersection is then useful for indicating whether a neutron has been captured, scattered or exited from the geometric model. From this intersection, a distribution of radiation doses can be computed for use in the cancer therapy. The foregoing represents an advance in computational times by multiple factors of

  8. 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.

  9. Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid

    Energy Technology Data Exchange (ETDEWEB)

    Papp, P., E-mail: papp@fmph.uniba.sk [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Matejčík, Š. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Mach, P.; Urban, J. [Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Paidarová, I. [J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, CZ-182 23 Praha 8 (Czech Republic); Horáček, J., E-mail: horacek@mbox.troja.mff.cuni.cz [Charles University, Faculty of Mathematics and Physics, V Holešovičkách 2, CZ-180 00 Praha 8 (Czech Republic)

    2013-06-03

    Highlights: • The anions are stabilized by additional charges on the nuclei. • The energy dependence of anions and neutrals on nuclear charges are calculated by ab initio methods. • Resonance energies and widths are obtained from the energy data by analytical continuation with Padé approximation. • The resonance energies and widths of amino acids are compared with Nestmann–Peyerimhoff’s method and with experiment. • The resonance energies and (widths) of formic acid monomer and dimer are 2.09 (0.33) eV and 1.7 (0.13) eV, respectively. - Abstract: The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.

  10. [Automatic calculation of left ventricular volume and ejection fraction from gated myocardial perfusion SPECT--basic evaluation using phantom].

    Science.gov (United States)

    Kinoshita, Y; Nanbu, I; Tohyama, J; Ooba, S

    1998-02-01

    We evaluated accuracy of Quantitative Gated SPECT Program that enabled calculation of the left ventricular (LV) volume and ejection fraction by automatically tracing the contour of the cardiac surface. Cardiac phantoms filled with 99mTc-solution were used. Data acquisition was made by 180-degree projection in L type and 360-degree projection in opposed type. Automatic calculation could be done in all processes, which required 3-4 minutes. Reproducibility was sufficient. The adequate cut off value of a prefilter was 0.45. At this value LV volume was 93% of the actual volume in L type acquisition and 95.9% in opposed type acquisition. The LV volume obtained in L type was smaller than that obtained in opposed type (p defects was fair, on the cardiac phantoms with all of 90-degree defects and 180-degree defects of the septal and lateral wall. The LV volume was estimated to be larger on the phantom with 180-degree defect of the anterior wall, and to be smaller on the phantom of 180-degree defect of the inferoposterior wall. Because tracing was deviated anteriorly at the defects. In the patients with similar conditions to 180-degree defect of the anterior wall or inferoposterior wall, the LV volume should be carefully evaluated.

  11. Automatic calculation of left ventricular volume and ejection fraction from gated myocardial perfusion SPECT. Basic evaluation using phantom

    Energy Technology Data Exchange (ETDEWEB)

    Kinoshita, Yoshimi; Nanbu, Ichirou [Nagoya Daini Red Cross Hospital (Japan); Tohyama, Junko; Ooba, Satoru

    1998-02-01

    We evaluated accuracy of Quantitative Gated SPECT Program that enabled calculation of the left ventricular (LV) volume and ejection fraction by automatically tracing the contour of the cardiac surface. Cardiac phantoms filled with {sup 99m}Tc-solution were used. Data acquisition was made by 180-degree projection in L type and 360-degree projection in opposed type. Automatic calculation could be done in all processes, which required 3-4 minutes. Reproducibility was sufficient. The adequate cut off value of a prefilter was 0.45. At this value LV volume was 93% of the actual volume in L type acquisition and 95.9% in opposed type acquisition. The LV volume obtained in L type was smaller than that obtained in opposed type (p<0.05). The tracing of the defects was fair, on the cardiac phantoms with all of 90-degree defects and 180-degree defects of the septal and lateral wall. The LV volume was estimated to be larger on the phantom with 180-degree defect of the anterior wall, and to be smaller on the phantom of 180-degree defect of the inferoposterior wall. Because tracing was deviated anteriorly at the defects. In the patients with similar conditions to 180-degree defect of the anterior wall or inferoposterior wall, the LV volume should be carefully evaluated. (author)

  12. Uranium Mill Tailings Remedial Action Project (UMTRAP), Slick Rock, Colorado, Revision 1. Volume 2, Calculations, Final design for construction

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    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.

  13. 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.

  14. Densidades y Propiedades Volumétricas de Mezclas N,N-Dimetilformamida + Agua a Presión Constante de 98.93 kPa y a varias Temperaturas Densities and Volumetric Properties of Mixtures N,N-Dimethylformamide + Water at Constant Pressure of 98.93 kPa and various Temperatures

    Directory of Open Access Journals (Sweden)

    Manuel S Páez

    2009-01-01

    Full Text Available Este trabajo proporciona un conjunto de datos volumétricos para evaluar la influencia de la concentración y la temperatura sobre las interacciones moleculares entre N, N-Dimetilformamida (DMF y agua. Con este propósito e midió la densidad de mezclas acuosas binarias de DMF sobre el rango completo de concentración, a la presión de 98.93 kPa y a temperaturas desde 293,15K a 313,15K usando un densímetro de tubo vibratorio. Se calculó los volúmenes molares de exceso, volúmenes molares parciales y volúmenes molares parciales a dilución infinita. Los volúmenes molares parciales a dilución infinita de DMF en solución acuosa fueron obtenidos por extrapolación a cada temperatura. Los volúmenes molares de exceso fueron calculados a partir de los datos de densidad y correlacionados usando la ecuación polinomial de Redlich-Kister. La DMF presenta un comportamiento hidrofóbico similar a otros solutos orgánicos en medio acuoso, como alcoholes y polioles.This work provides a set of volumetric data to evaluate the influence of the concentration and the temperature on the molecular interactions between N, N-Dimetilformamida (DMF and water. Densities of binary aqueous mixtures of N, N-Dimethylformamide (DMF were measured over the entire composition range at constant pressure of 98.93 kPa and at temperatures from 293,15K and 313,15K using a vibrating-tube densimeter. Excess molar volumes and partial molar volume at infinite dilution were also calculated. The partial molar volumes at infinite dilution of DMF in aqueous solution were obtained by extrapolation at each temperature. The excess molar volumes were calculated from density data and fitted to the Redlich-Kister polynomial equation. The DMF presents a hydrophobic behavior similar to other organic solutes in water such alcohols and polyols.

  15. Uncertainty in measurement: a review of monte carlo simulation using microsoft excel for the calculation of uncertainties through functional relationships, including uncertainties in empirically derived constants.

    Science.gov (United States)

    Farrance, Ian; Frenkel, Robert

    2014-02-01

    The Guide to the Expression of Uncertainty in Measurement (usually referred to as the GUM) provides the basic framework for evaluating uncertainty in measurement. The GUM however does not always provide clearly identifiable procedures suitable for medical laboratory applications, particularly when internal quality control (IQC) is used to derive most of the uncertainty estimates. The GUM modelling approach requires advanced mathematical skills for many of its procedures, but Monte Carlo simulation (MCS) can be used as an alternative for many medical laboratory applications. In particular, calculations for determining how uncertainties in the input quantities to a functional relationship propagate through to the output can be accomplished using a readily available spreadsheet such as Microsoft Excel. The MCS procedure uses algorithmically generated pseudo-random numbers which are then forced to follow a prescribed probability distribution. When IQC data provide the uncertainty estimates the normal (Gaussian) distribution is generally considered appropriate, but MCS is by no means restricted to this particular case. With input variations simulated by random numbers, the functional relationship then provides the corresponding variations in the output in a manner which also provides its probability distribution. The MCS procedure thus provides output uncertainty estimates without the need for the differential equations associated with GUM modelling. The aim of this article is to demonstrate the ease with which Microsoft Excel (or a similar spreadsheet) can be used to provide an uncertainty estimate for measurands derived through a functional relationship. In addition, we also consider the relatively common situation where an empirically derived formula includes one or more 'constants', each of which has an empirically derived numerical value. Such empirically derived 'constants' must also have associated uncertainties which propagate through the functional relationship

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

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    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.

  17. Calculated rate constants of the chemical reactions involving the main byproducts SO2F, SOF2, SO2F2 of SF6 decomposition in power equipment

    Science.gov (United States)

    Fu, Yuwei; Rong, Mingzhe; Yang, Kang; Yang, Aijun; Wang, Xiaohua; Gao, Qingqing; Liu, Dingxin; Murphy, Anthony B.

    2016-04-01

    SF6 is widely used in electrical equipment as an insulating gas. In the presence of an electric arc, partial discharge (PD) or spark, SF6 dissociation products (such as SF2, SF3 and SF4) react with the unavoidable gas impurities (such as water vapor and oxygen), electrodes and surrounding solid insulation materials, forming several toxic and corrosive byproducts. The main stable decomposition products are SO2F, SO2F2 and SOF2, which have been confirmed experimentally to have a direct relationship with discharge faults, and are thus expected to be useful in the fault diagnosis of power equipment. Various studies have been performed of the main SF6 decomposition species and their concentrations under different types of faults. However, most of the experiments focused on the qualitative analysis of the relationship between the stable products and discharge faults. Although some theoretical research on the formation of main SF6 derivatives have been carried out using chemical kinetics models, the basic data (chemical reactions and their rate constants) adopted in the model are inaccurate and incomplete. The complex chemical reactions of SF6 with the impurities are ignored in most cases. The rate constants of some reactions obtained at ambient temperature or in a narrow temperature range are adopted in the models over a far greater range, for example up to 12 000 K, due to the difficulty in the experimental measurement and theoretical estimation of rate coefficients, particularly at high temperatures. Therefore, improved theoretical models require not only the consideration of additional SF6 decomposition reactions in the presence of impurities but also on improved values of rate constants. This paper is devoted to determining the rate constants of the chemical reactions relating to the main byproducts of SF6 decomposition in SF6 gas-insulated power equipment: SO2F, SOF2 and SO2F2. Quantum chemistry calculations with density functional theory, conventional

  18. Calculation of the rockfall scar volume distribution using a Terrestrial Laser Scanner in the Montsec Area (Eastern Pyrenees, Spain)

    Science.gov (United States)

    Domènech, Guillem; Mavrouli, Olga; Corominas, Jordi; Abellán, Antonio

    2014-05-01

    Magnitude-frequency relations are a key issue when evaluating the rockfall hazard. It is a common practice to calculate them using databases of past events. However, in some cases, they are not available or complete. Alternatively, the analysis of the scar volume distribution on the wall face provides useful information on the slope's rockfall activity. The Montsec range, located in the Eastern Pyrenees, Spain, is a limestone cliff from upper cretaceous. In some parts, clear evidences of rockfall activities are present: Large recent rockfall scars are distinguished by their orange colour in comparison with grey non active surfaces on the slope face. To identify the scars and analyse their volume distribution, a methodology has been carried out (Santana et al. 2011) which is based on the elaboration of data from a high resolution Digital Elevation Model (DEM) obtained with Terrestrial Laser Scanner (TLS). This methodology requires a point cloud of the slope and it includes the following steps: a) identification of discontinuity sets b) generation of discontinuity surfaces c) calculation of areas of the exposed discontinuity surfaces and rockfall scar heights, and d) calculation of the rockfall scar volume distribution. Three discontinuity sets were identified on the point cloud. To generate the discontinuity surfaces, SEFL software was used. The input data for accepting that two neighbouring points of the point cloud belong to the same surface, was a minimum spacing of 0.4m. The resulting planes were visually checked. Assuming that the discontinuities of set 1 preserve the basal shape of the rockfall scars and the altitude is parallel to the discontinuities of set 2, the volume can be calculated as the product of the area of surfaces of set 1 with the length of the surfaces of set 2 using the afore mentioned SEFL software. Areas were found to follow a Lognormal distribution and lengths a Pearson6 one. The volume calculation was then made probabilistically by means

  19. 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.

  20. 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

  1. Ionization-cluster distributions of alpha-particles in nanometric volumes of propane: measurement and calculation.

    Science.gov (United States)

    De Nardo, L; Colautti, P; Conte, V; Baek, W Y; Grosswendt, B; Tornielli, G

    2002-12-01

    The probability of the formation of ionization clusters by primary alpha-particles at 5.4 MeV in nanometric volumes of propane was studied experimentally and by Monte Carlo simulation, as a function of the distance between the center line of the particle beam and the center of the target volume. The volumes were of cylindrical shape, 3.7 mm in diameter and height. As the investigations were performed at gas pressures of 300 Pa and 350 Pa, the dimensions of the target volume were equivalent to 20.6 nm or 24.0 nm in a material of density 1.0 g/cm(3). The dependence of ionization-cluster formation on distance was studied up to values equivalent to about 70 nm. To validate the measurements, a Monte Carlo model was developed which allows the experimental arrangement and the interactions of alpha-particles and secondary electrons in the counter gas to be properly simulated. This model is supplemented by a mathematical formulation of cluster size formation in nanometric targets. The main results of our study are (i) that the mean ionization-cluster size in the delta-electron cloud of an alpha-particle track segment, decreases as a function of the distance between the center line of the alpha-particle beam and the center of the sensitive target volume to the power of 2.6, and (ii) that the mean cluster size in critical volumes and the relative variance of mean cluster size due to delta-electrons are invariant at distances greater than about 20 nm. We could imagine that the ionization-cluster formation in nanometric volumes might in future provide the physical basis for a redefinition of radiation quality.

  2. Calculation of generalized spin stiffness constant of strongly correlated doped quantum antiferromagnet on two-dimensional lattice and it's application to effective exchange constant for semi-itinerant systems

    Science.gov (United States)

    Bhattacharjee, Suraka; Chaudhury, Ranjan

    2016-11-01

    The generalized spin stiffness constant for a doped quantum antiferromagnet has been investigated both analytically and numerically as a function of doping concentration at zero temperature, based on the strongly correlated t-J model on two-dimensional square lattice. The nature of the theoretical dependence of the stiffness constant on doping shows a striking similarity with that of the effective exchange constant, obtained from the combination of other theoretical and experimental techniques in the low doping region. This correspondence once again establishes that spin stiffness can very well play the role of an effective exchange constant even in the strongly correlated semi-itinerant systems. Our theoretical plot of the stiffness constant against doping concentration in the whole doping region exhibits the various characteristic features like a possible crossover in the higher doping regions and persistence of short range ordering even for very high doping with the complete vanishing of spin stiffness occurring only close to 100% doping. Our results receive very good support from various other theoretical approaches and also brings out a few limitations of some of them. Our detailed analysis highlights the crucial importance of the study of spin stiffness for the proper understanding of magnetic correlations in a semi-itinerant magnetic system described by the strongly correlated t-J model. Moreover, our basic formalism can also be utilized for determination of the effective exchange constant and magnetic correlations for itinerant magnetic systems, in general in a novel way.

  3. Calculation of Intercepted Volume of Sewer Overflows: a Model for Control of Nonpoint Pollution Sources in Urban Areas

    Institute of Scientific and Technical Information of China (English)

    S. C. Choi; D. I. Jung; C. H. Won; J. M. Rim

    2006-01-01

    The authors discovered large differences in the characteristics of overflows by the calculation of 1) intercepting volume of overflows for sewer systems using SWMM model which takes into consideration the runoff and pollutants from rainfalls and 2) the intercepted volume in the total flow at an investigation site. The intercepting rate at the investigation point of CSOs showed higher values than the SSDs. Based on the modeling of the receiving water quality after calculating the intercepting amount of overflows by considering the characteristics of outflows for a proper management of the overflow of sewer systems with rainfalls, it is clear that the BOD decreased by 82.9%-94.0% for the discharge after intercepting a specific amount of flows compared to the discharge from unprocessed overflows.

  4. The calculation of accurate 17O hyperfine coupling constants in the hydroxyl radical: A difficult problem for current quantum chemical methods

    Science.gov (United States)

    Wetmore, Stacey D.; Eriksson, Leif A.; Boyd, Russell J.

    1998-12-01

    The hyperfine coupling constants (HFCCs) in the hydroxyl radical are investigated through comparison of results obtained from a variety of quantum chemical methods. The couplings obtained from the multi-reference configuration interaction (MRCI) wave function, built upon the restricted open-shell Hartree-Fock (ROHF) reference determinant, are investigated in terms of the basis set, the configuration selection energy threshold, and the size of the reference space. Overall results which converge to the experimental couplings are obtained for hydrogen, but not for oxygen. In particular, the MRCI method shows no improvement over density functional theory (the B3LYP functional), for the calculation of Aiso(17O). On the other hand, results in excellent agreement with experiment are obtained through the use of the quadratic configuration interaction (QCISD) method based on the unrestricted HF (UHF) reference determinant with the identical basis sets. Examination of UHF and ROHF based coupled-cluster methods, CCSD and CCSD(T), indicates that once a high enough level of electron correlation is included, the oxygen HFCC is independent of the form of the reference determinant. Unlike the ROHF-CCSD method, which yields reliable results once the effects of triple excitations have been taken into account, the MRCI wave function cannot easily be adjusted to account for the inadequacies of the ROHF reference determinant in order to accurately predict 17O HFCCs.

  5. Coupled perturbed HF/KS calculation of the dielectric constant of crystalline systems. The case of six members of the garnet family

    Science.gov (United States)

    Meyer, A.; Ferrero, M.; Valenzano, L.; Zicovich-Wilson, C. M.; Orlando, R.; Dovesi, R.

    2012-12-01

    The dielectric constant ɛ of pyrope (Mg3Al2(SiO4)3), grossular (Ca3Al2(SiO4)3), andradite (Ca3Fe2(SiO4)3), almandine (Fe3Al2(SiO4)3), spessartine (Mn3Al2(SiO4)3), and uvarovite (Ca3Cr2(SiO4)3) garnets has been calculated by using for the first time the CPHF/KS computational scheme recently implemented in the CRYSTAL code. Garnets are large unit cell (80 atoms in the primitive cell) highly symmetric (Ia3¯d space group) compounds of relevant importance in geology and mineralogy. An all electron Gaussian type Basis Set has been adopted for all atoms. For the four compound containing transition metal atoms the unrestricted formulation of the HF or KS equations has been used. The Basis Set effect has been explored, as well as the influence of the adopted functional, that ranges from LDA to HF through GGA (PBE) and hybrids PBE0 and B3LYP.

  6. Project W-320, 241-C-106 sluicing HVAC calculations, Volume 4

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-30

    This supporting document has been prepared to make the FDNW calculations for Project W-320, readily retrievable. The report contains the following design calculations: Cooling load in pump pit 241-AY-102; Pressure relief seal loop design; Process building piping stress analysis; Exhaust skid maximum allowable leakage criteria; and Recirculation heat, N509 duct requirements.

  7. Project W-320, 241-C-106 sluicing: Civil/structural calculations. Volume 6

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-24

    This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The purpose of this calculation is to conservatively estimate the weight of equipment and structures being added over Tank 241-C-106 as a result of Project W-320 and combine these weights with the estimated weights of existing structures and equipment as calculated in Attachment 1. The combined weights will be compared to the allowable live load limit to provide a preliminary assessment of loading conditions above Tank 241-C-106.

  8. Integrated system for production of neutronics and photonics calculational constants. Volume 5, revision 1. CLYDE, a code for the production of calculational constants from nuclear data. [For CDC-7600 computer

    Energy Technology Data Exchange (ETDEWEB)

    Doyas, R.J.; Dye, R.E.; Howerton, R.J.; Perkins, S.T.

    1975-09-30

    In the past several years, the Lawrence Livermore Laboratory CLYDE code has been revised and modified extensively. Processing of photon production was incorporated, and the processing of higher-order S/sub n/ transfer matrices was speeded up. A Doppler broadening option was also added. On the other hand, the CLYDE routines that process evaporation models and cumulative probability distributions (I = 5,6) were deleted. The processing of Monte Carlo output was spun off into a separate code, CTART. 3 figures, 11 tables. (auth)

  9. Project W-320, 241-C-106 sluicing HVAC calculations, Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-08-07

    This supporting document has been prepared to make the FDNW calculations for Project W-320, readily retrievable. The report contains the following calculations: Exhaust airflow sizing for Tank 241-C-106; Equipment sizing and selection recirculation fan; Sizing high efficiency mist eliminator; Sizing electric heating coil; Equipment sizing and selection of recirculation condenser; Chiller skid system sizing and selection; High efficiency metal filter shielding input and flushing frequency; and Exhaust skid stack sizing and fan sizing.

  10. A Mixed Finite Volume Element Method for Flow Calculations in Porous Media

    Science.gov (United States)

    Jones, Jim E.

    1996-01-01

    A key ingredient in the simulation of flow in porous media is the accurate determination of the velocities that drive the flow. The large scale irregularities of the geology, such as faults, fractures, and layers suggest the use of irregular grids in the simulation. Work has been done in applying the finite volume element (FVE) methodology as developed by McCormick in conjunction with mixed methods which were developed by Raviart and Thomas. The resulting mixed finite volume element discretization scheme has the potential to generate more accurate solutions than standard approaches. The focus of this paper is on a multilevel algorithm for solving the discrete mixed FVE equations. The algorithm uses a standard cell centered finite difference scheme as the 'coarse' level and the more accurate mixed FVE scheme as the 'fine' level. The algorithm appears to have potential as a fast solver for large size simulations of flow in porous media.

  11. Development of the meshless finite volume particle method with exact and efficient calculation of interparticle area

    Science.gov (United States)

    Quinlan, Nathan J.; Lobovský, Libor; Nestor, Ruairi M.

    2014-06-01

    The Finite Volume Particle Method (FVPM) is a meshless method based on a definition of interparticle area which is closely analogous to cell face area in the classical finite volume method. In previous work, the interparticle area has been computed by numerical integration, which is a source of error and is extremely expensive. We show that if the particle weight or kernel function is defined as a discontinuous top-hat function, the particle interaction vectors may be evaluated exactly and efficiently. The new formulation reduces overall computational time by a factor between 6.4 and 8.2. In numerical experiments on a viscous flow with an analytical solution, the method converges under all conditions. Significantly, in contrast with standard FVPM and SPH, error depends on particle size but not on particle overlap (as long as the computational domain is completely covered by particles). The new method is shown to be superior to standard FVPM for shock tube flow and inviscid steady transonic flow. In benchmarking on a viscous multiphase flow application, FVPM with exact interparticle area is shown to be competitive with a mesh-based volume-of-fluid solver in terms of computational time required to resolve the structure of an interface.

  12. Project W-320, 241-C-106 sluicing: Piping calculations. Volume 4

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-24

    This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The objective of this calculation is to perform the structural analysis of the Pipe Supports designed for Slurry and Supernate transfer pipe lines in order to meet the requirements of applicable ASME codes. The pipe support design loads are obtained from the piping stress calculations W320-27-I-4 and W320-27-I-5. These loads are the total summation of the gravity, pressure, thermal and seismic loads. Since standard typical designs are used for each type of pipe support such as Y-Stop, Guide and Anchors, each type of support is evaluated for the maximum loads to which this type of supports are subjected. These loads are obtained from the AutoPipe analysis and used to check the structural adequacy of these supports.

  13. Project W-320, 241-C-106 sluicing civil/structural calculations, Volume 7

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-24

    The structural skid supporting the Process Building and equipment is designed based on the criteria, codes and standards, referenced in the calculation. The final members and the associated elements satisfy the design requirements of the structure. Revision 1 incorporates vendor data for the weight of the individual equipment components. The updated information does not affect the original conclusion of the calculation, since the overall effect is a reduction in the total weight of the equipment and a nominal relocation of the center of gravity for the skid assembly.

  14. Project W-320, 241-C-106 sluicing piping calculations, Volume 7

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-29

    The object of this report is to calculate the hydraulic forces imposed at the sluicer nozzle. This is required by Project W-320 waste retrieval for tank 241-C-106. The method of analysis used is Bernoulli`s momentum equation for stead flow.

  15. Volume and surface photoemission from tungsten. I. Calculation of band structure and emission spectra

    DEFF Research Database (Denmark)

    Christensen, N. Egede; Feuerbacher, B.

    1974-01-01

    The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure...

  16. [Cotyla quid? On the early history of late medieval medical volume calculations].

    Science.gov (United States)

    Bergmann, Axel

    2005-01-01

    As can be made evident chiefly by their comparative numerical examination, the Egyptian pyramids (the step pyramids being excluded for the present purpose) have been, from the beginning up to the Egyptian fashion in early Imperial Rome, designed and built with the additional intention of physically manifesting a volume of pi x 10k x (average value) 0.96824 cm3, where k is either a positive integer or zero, and where pi is a short product, following very restrictive formation rules which to some extent are traceable in the papyrus Rhind, of prime numbers. Conceptually (but not really as to the Hin at least) this establishes the capacity units 1 [2]Heqat = 9682.4 cm3 and 1 Hin = 484.12 cm3 already for the Old Kingdom. It is shown further that the Attic Medimnos as introduced in the course of finishing Solon's reforms is identical with the Egyptian volume system's standard unification: pisigma = 2 x 3 x 5 x 7 x 11 x 23, and k = 0, so that 1 Medimnos = about 51443 cm3. Accordingly and by means of some adjacent considerations a Kotyle / Cotyla of 269 cm3 +/- 1 cm3 is established for the Hellenistic, early Arabic, and Medieval Latin medicine.

  17. Project W-320, 241-C-106 sluicing electrical calculations, Volume 2

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-08-07

    This supporting document has been prepared to make the FDNW calculations for Project W-320, readily retrievable. These calculations are required: To determine the power requirements needed to power electrical heat tracing segments contained within three manufactured insulated tubing assemblies; To verify thermal adequacy of tubing assembly selection by others; To size the heat tracing feeder and branch circuit conductors and conduits; To size protective circuit breaker and fuses; and To accomplish thermal design for two electrical heat tracing segments: One at C-106 tank riser 7 (CCTV) and one at the exhaust hatchway (condensate drain). Contents include: C-Farm electrical heat tracing; Cable ampacity, lighting, conduit fill and voltage drop; and Control circuit sizing and voltage drop analysis for the seismic shutdown system.

  18. Probabilistic Requirements (Partial) Verification Methods Best Practices Improvement. Variables Acceptance Sampling Calculators: Empirical Testing. Volume 2

    Science.gov (United States)

    Johnson, Kenneth L.; White, K. Preston, Jr.

    2012-01-01

    The NASA Engineering and Safety Center was requested to improve on the Best Practices document produced for the NESC assessment, Verification of Probabilistic Requirements for the Constellation Program, by giving a recommended procedure for using acceptance sampling by variables techniques as an alternative to the potentially resource-intensive acceptance sampling by attributes method given in the document. In this paper, the results of empirical tests intended to assess the accuracy of acceptance sampling plan calculators implemented for six variable distributions are presented.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1984-08-01

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

  20. HVDC-AC system interaction from AC harmonics. Volume 1. Harmonic impedance calculations. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Breuer, G D; Chow, J H; Lindh, C B; Miller, N W; Numrich, F H; Price, W W; Turner, A E; Whitney, R R

    1982-09-01

    Improved methods are needed to characterize ac system harmonic behavior for ac filter design for HVDC systems. The purpose of this General Electric Company RP1138 research is to evaluate the present filter design practice and to investigate methods for calculating system harmonic impedances. An overview of ac filter design for HVDC systems and a survey of literature related to filter design have been performed. Two methods for calculating system harmonic impedances have been investigated. In the measurement method, an instrumentation system for measuring system voltage and current has been assembled. Different schemes of using the measurements to calculate system harmonic impedances have been studied. In the analytical method, a procedure to include various operating conditions has been proposed. Computer programs for both methods have been prepared, and the results of the measurement and analytical methods analyzed. A conclusion of the project is that the measurement and analytical methods both provided reasonable results. There are correlations between the measured and analytical results for most harmonics, although there are discrepancies between the assumptions used in the two methods. A sensitivity approach has been proposed to further correlate the results. From the results of the analysis, it is recommended that both methods should be tested further. For the measurement method, more testing should be done to cover different system operating conditions. In the analytical method, more detailed models for representing system components should be studied. In addition, alternative statistical and sensitivity approaches should be attempted.

  1. A FORTRAN code for the calculation of probe volume geometry changes in a laser anemometry system caused by window refraction

    Science.gov (United States)

    Owen, Albert K.

    1987-01-01

    A computer code was written which utilizes ray tracing techniques to predict the changes in position and geometry of a laser Doppler velocimeter probe volume resulting from refraction effects. The code predicts the position change, changes in beam crossing angle, and the amount of uncrossing that occur when the beams traverse a region with a changed index of refraction, such as a glass window. The code calculates the changes for flat plate, cylinder, general axisymmetric and general surface windows and is currently operational on a VAX 8600 computer system.

  2. Effects of Restricted Rotations and Dynamic Averaging on the Calculated Isotropic Hyperfine Coupling Constants of the bis-Dimethyl and bis-Di(trifluoromethyl) Nitroxide Radicals

    Science.gov (United States)

    Mattar, Saba M.; Sanford, Jacob

    2009-09-01

    The rotational effects of the CH3 and CF3 groups on the electronic structure and nuclear hyperfine coupling constants (HFCCs) in dimethylnitroxide (DMNO·) and ditrifluoro-methynitroxide (TFMNO·) are investigated using the UB1LYP hybrid density functional method. The CH3 and CF3 HFCCs of both radicals are found to obey the McConnell relation during rotation. The two CH3 groups of the DMNO· do not gear with each other, but the rotation of the first CH3 group induces only a small rocking effect (˜7°) in the second group. However, in TFMNO·, the fluorine atoms from different CF3 groups are close enough so that the steric repulsion between them causes them to act as two interlocked gears, where one drives the other. Therefore, both CF3 groups undergo full rotation. To the best of our knowledge, this is only the second example of "gearing" to be studied. Stabilization due to hyperconjugation is also a major factor that affects the magnitudes of the HFCCs of the CF3 groups during rotational averaging. Stable configurations at specific CF3 group orientations have a large overlap with the NO π-electron cloud because the lobes of the hybridized pσ(F2), pσ(F3), pσ(F5), and pσ(F6) orbitals along the F-C bonds have cylindrical symmetry and are of the correct phases for hyperconjugation to occur. The calculated TFMNO· C1-N and C2-N bond orders range from 0.91 to 0.95 as the CF3 groups are rotated. Therefore, the C-N bonds are essentially single bonds. This, in conjunction with the low rotational energy barrier of approximately 50 cm-1, explains why the EPR intensities of the 19F hyperfine splittings, in the range of 163-297 K, are characteristic of six equivalent rapidly rotating fluorine atoms. The TFMNO· out-of-plane NO vibrations induce additional s character at the 14N nucleus. This increases the magnitude of the 14N HFCC and decreases the 19F HFCCs. As the temperature increases and because of mixing of the first excited out-of-plane vibrational state, the NO

  3. Floating substructure flexibility of large-volume 10MW offshore wind turbine platforms in dynamic calculations

    Science.gov (United States)

    Borg, Michael; Melchior Hansen, Anders; Bredmose, Henrik

    2016-09-01

    Designing floating substructures for the next generation of 10MW and larger wind turbines has introduced new challenges in capturing relevant physical effects in dynamic simulation tools. In achieving technically and economically optimal floating substructures, structural flexibility may increase to the extent that it becomes relevant to include in addition to the standard rigid body substructure modes which are typically described through linear radiation-diffraction theory. This paper describes a method for the inclusion of substructural flexibility in aero-hydro-servo-elastic dynamic simulations for large-volume substructures, including wave-structure interactions, to form the basis of deriving sectional loads and stresses within the substructure. The method is applied to a case study to illustrate the implementation and relevance. It is found that the flexible mode is significantly excited in an extreme event, indicating an increase in predicted substructure internal loads.

  4. An assessment of unstructured grid finite volume schemes for cold gas hypersonic flow calculations

    Directory of Open Access Journals (Sweden)

    João Luiz F. Azevedo

    2009-06-01

    Full Text Available A comparison of five different spatial discretization schemes is performed considering a typical high speed flow application. Flowfields are simulated using the 2-D Euler equations, discretized in a cell-centered finite volume procedure on unstructured triangular meshes. The algorithms studied include a central difference-type scheme, and 1st- and 2nd-order van Leer and Liou flux-vector splitting schemes. These methods are implemented in an efficient, edge-based, unstructured grid procedure which allows for adaptive mesh refinement based on flow property gradients. Details of the unstructured grid implementation of the methods are presented together with a discussion of the data structure and of the adaptive refinement strategy. The application of interest is the cold gas flow through a typical hypersonic inlet. Results for different entrance Mach numbers and mesh topologies are discussed in order to assess the comparative performance of the various spatial discretization schemes.

  5. Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid

    Science.gov (United States)

    Papp, P.; Matejčík, Š.; Mach, P.; Urban, J.; Paidarová, I.; Horáček, J.

    2013-06-01

    The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.

  6. Strong-Coupling Properties of a p-Wave Interacting Fermi Gas on the Viewpoint of Specific Heat at Constant Volume

    Science.gov (United States)

    Inotani, Daisuke; van Wyk, Pieter; Ohashi, Yoji

    2017-02-01

    We theoretically investigate the specific heat CV at constant volume in the normal state of a p-wave interacting Fermi gas. Including fluctuations in the p-wave Cooper channel within the framework of the strong-coupling theory developed by Nozières and Schmitt-Rink, we clarify how CV as a function of temperature varies, as one moves from the weak-coupling regime to the strong-coupling limit. In the weak-coupling regime, CV is shown to be enhanced by p-wave pairing fluctuations, near the superfluid phase transition temperature Tc. Similar enhancement of CV(T ≃ Tc) is also obtained in the strong-coupling regime, which, however, reflects that system is close an ideal Bose gas of p-wave two-body bound molecules. Using these results, we classify the normal state into (1) the normal Fermi gas regime, (2) the p-wave molecular Bose gas regime, and (3) the region between the two, where p-wave pairing fluctuations are dominant. Since the current experiments can only access the normal phase of a p-wave interacting Fermi gas, our results would be useful for experiments to understand strong-coupling properties of this Fermi system above Tc.

  7. First-principles study of the elastic constants and optical properties of uranium metal

    Institute of Scientific and Technical Information of China (English)

    Chen Qiu-Yun; Tan Shi-Yong; Lai Xin-Chun; Chen Jun

    2012-01-01

    We perform first-principles calculations of the lattice constants,elastic constants,and optical properties for alphaand gamma-uranium based on the ultra-soft pseudopotential method.Lattice constants and equilibrium atomic volume are consistent pretty well with the experimental results.Some difference exists between our calculated elastic constants and the experimental data.Based on the satisfactory ground state electronic structure calculations,the optical conductivity,dielectric function,refractive index,and extinction coefficients are also obtained.These calculated optical properties are compared with our results and other published experimental data.

  8. Weather data for simplified energy calculation methods. Volume I. Eastern United States: TRY data

    Energy Technology Data Exchange (ETDEWEB)

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

    1984-08-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1984-08-01

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

  10. 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.

  11. Project W-320, 241-C-106 sluicing: Civil/structural calculations. Volume 3

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-24

    This supporting document has been prepared to make the FDNW civil/structural calculations for Project W-320 readily retrievable. The Equipment Removal System (ERS) has been identified by WHC as not having any safety class 1 items present in the tank pits during equipment removal activities, Documentation of this finding is provided in Letter of Instruction 3/1 Analysis Requirements for Project W-320 Equipment Removal System (REF: LOI KGS-94-013). Based on this specific direction from WHC, 3/1 analysis for any component of the Project W-320 ERS is required. No further documentation of non-safety impacting safety items is required per DOE-RL Audit finding No.90-02, and filing of this memorandum in the W-320 project files satisfies the intent of the referenced DOE observation.

  12. Project W-320, 241-C-106 sluicing: Civil/structural calculations. Volume 2

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-22

    This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The Equipment Removal System (ERS) has been identified by WHC as not having any safety class 1 items present in the tank pits during equipment removal activities. Documentation of this finding is provided in Letter of Instruction 3/1 Analysis Requirements for Project W-320 Equipment Removal System (REF: LOI KGS-94-013). Based on this specific direction from WHC, 3/1 analysis for any component of the Project W-320 ERS is required. No further documentation of non-safety impacting safety items is required per DOE-RL Audit finding No. 90-02, and filing of this memorandum in the W-320 project files satisfies the intent of the referenced DOE observation.

  13. Indirect spin-spin coupling constants in CH{sub 4}, SiH{sub 4} and GeH{sub 4} - Gas-phase NMR experiment and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Antusek, Andrej [Slovak University of Technology in Bratislava, Faculty of Materials Science and Technology in Trnava, Paulinska 16, 917 24 Trnava (Slovakia); Department of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL 87-100 Torun (Poland); Kedziera, Dariusz [Department of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL 87-100 Torun (Poland); Jackowski, Karol [Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland); Jaszunski, Michal [Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01224 Warsaw (Poland)], E-mail: michaljz@icho.edu.pl; Makulski, Wlodzimierz [Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland)

    2008-09-03

    New values of the indirect spin-spin coupling constants in CH{sub 4}, SiH{sub 4} and GeH{sub 4}, derived from experiment and ab initio calculations, are reported. The new experimental values of {sup 1}J(CH), {sup 1}J(SiH) and {sup 1}J(GeH) are obtained from gas-phase NMR spectra. The dependence of the measured one-bond coupling constants on the density is analysed and the results are extrapolated to zero-density point to eliminate the effects due to intermolecular forces. In the calculation of the coupling constants, at the nonrelativistic level coupled cluster singles and doubles (CCSD) perturbation theory is used and the basis set convergence of the results is discussed. The relativistic corrections are estimated from Dirac-Hartree-Fock (DHF) calculations. The final theoretical values are obtained adding available estimates of the vibrational and temperature corrections. The agreement of the calculated and experimental {sup 1}J(XH), X = C, Si, Ge, constants is very satisfying, the differences are approximately 1-3%.

  14. Possibilités actuelles du calcul des constantes élastiques de polymères par des méthodes de simulation atomistique Current Possibilities of the Computation of Elastic Constants of Polymers Using Atomistic Simulations

    Directory of Open Access Journals (Sweden)

    Dal Maso F.

    2006-12-01

    Full Text Available Les propriétés élastiques des phases amorphe et cristalline pures de polymères semi-cristallins ne sont en général pas mesurables directement avec les moyens physiques habituels. Il est donc nécessaire de recourir à des méthodes de calcul numérique. Cet article décrit certaines de ces méthodes, fondées sur des modélisations atomistiques, ainsi qu'une évaluation des implémentations actuelles. Il est montré que la méthode proposée par Zehnder et al. (1996 fournit les meilleurs résultats, au prix d'un temps long de calcul, dû à la dynamique moléculaire. Néanmoins, aucune de ces méthodes n'est vraiment utilisable simplement au jour le jour, car elles requièrent des moyens importants de calcul. Elastic properties of pure crystalline and amorphous phases of a semicrystalline polymer are usually not directly measurable by usual physical means. It therefore is necessary to resort to numerical computing methods. This paper describes some of these methods, based on atomistic simulations, as well as an assessment of current implementations. It is shown that the method proposed by Zehnder et al. (1996 gives the best results, at the expense of long computing time, due to molecular dynamic simulation. Nevertheless none of these methods are really usable on a daily basis, since there are demanding important computing capabilities.

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

    KAUST Repository

    Jing, Wei

    2014-04-01

    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 concentration conditions. The ambient conditions were set as follows: four oxygen cases including 10%, 15%, 18% and 21% at 1000 K ambient temperature. KL factor and soot temperature were determined based on the two-color pyrometry technique using two band-pass filters with wavelengths of 650 nm and 550 nm. The results show that low soot temperature is observed in the upstream inner flame along the centerline, which is surrounded by high soot temperature regions, and a high KL factor is found in the same region with a low soot temperature. The results under different times suggest that soot temperature is higher for high O2 conditions during the entire flame development; meanwhile, both integrated KL factor and soot area decrease with the increase of O2 concentration. The two fuels share a similar trend of soot temperature and KL factor, however, diesel flame has a higher soot temperature and a larger high soot temperature area compared to jet-A flame. On the other hand, diesel flame shows a lower soot level during the quasi-steady state with a higher total soot level at the end of the combustion under low O2 conditions. A lower O2 concentration range from 10% to 15% is expected to have the possibility to achieve a simultaneous reduction of soot and NOx in sooting flames under the 1000 K ambient temperature condition. Copyright © 2014 SAE International.

  16. Theoretical calculation of the NMR spin-spin coupling constants and the NMR shifts allow distinguishability between the specific direct and the water-mediated binding of a divalent metal cation to guanine.

    Science.gov (United States)

    Sychrovský, Vladimír; Sponer, Jirí; Hobza, Pavel

    2004-01-21

    The calculated intermolecular and intramolecular indirect NMR spin-spin coupling constants and NMR shifts were used for the discrimination between the inner-shell and the outer-shell binding motif of hydrated divalent cations Mg(2+) or Zn(2+) with a guanine base. The intermolecular coupling constants (1)J(X,O6) and (1)J(X,N7) (X = Mg(2+), Zn(2+)) can be unambiguously assigned to the specific inner-shell binding motif of the hydrated cation either with oxygen O6 or with nitrogen N7 of guanine. The calculated coupling constants (1)J(Mg,O6) and (1)J(Zn,O6) were 6.2 and -17.5 Hz, respectively, for the inner-shell complex of cation directly interacting with oxygen O6 of guanine. For the inner-shell coordination of the cation at nitrogen N7, the calculated coupling constants (1)J(Mg,N7) and (1)J(Zn,N7) were 5.6 and -36.5 Hz, respectively. When the binding of the cation is water-mediated, the coupling constant is zero. To obtain reliable shifts in NMR parameters, hydrated guanine was utilized as the reference state. The calculated change of NMR spin-spin coupling constants due to the hydration and coordination of the cation with guanine is caused mainly by the variation of Fermi-contact coupling contribution while the variation of diamagnetic spin-orbit, paramagnetic spin-orbit, and spin-dipolar coupling contributions is small. The change of s-character of guanine sigma bonding, sigma antibonding, and lone pair orbitals upon the hydration and cation coordination (calculated using the Natural Bond Orbital analysis) correlates with the variation of the Fermi-contact term. The calculated NMR shifts delta(N7) of -15.3 and -12.2 ppm upon the coordination of Mg(2+) and Zn(2+) ion are similar to the NMR shift of 19.6 ppm toward the high field measured by Tanaka for N7 of guanine upon the coordination of the Cd(2+) cation (Tanaka, Y.; Kojima, C.; Morita, E. H.; Kasai. Y.; Yamasaki, K.; Ono, A.; Kainosho, M.; Taira, K. J. Am. Chem. Soc. 2002, 124, 4595-4601). The present data

  17. Varying Constants

    CERN Document Server

    Damour, Thibault Marie Alban Guillaume

    2003-01-01

    We review some string-inspired theoretical models which incorporate a correlated spacetime variation of coupling constants while remaining naturally compatible both with phenomenological constraints coming from geochemical data (Oklo; Rhenium decay) and with present equivalence principle tests. Barring unnatural fine-tunings of parameters, a variation of the fine-structure constant as large as that recently ``observed'' by Webb et al. in quasar absorption spectra appears to be incompatible with these phenomenological constraints. Independently of any model, it is emphasized that the best experimental probe of varying constants are high-precision tests of the universality of free fall, such as MICROSCOPE and STEP. Recent claims by Bekenstein that fine-structure-constant variability does not imply detectable violations of the equivalence principle are shown to be untenable.

  18. Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pKa Calculations.

    Science.gov (United States)

    Dobrev, Plamen; Donnini, Serena; Groenhof, Gerrit; Grubmüller, Helmut

    2017-01-10

    Correct protonation of titratable groups in biomolecules is crucial for their accurate description by molecular dynamics simulations. In the context of constant pH simulations, an additional protonation degree of freedom is introduced for each titratable site, allowing the protonation state to change dynamically with changing structure or electrostatics. Here, we extend previous approaches for an accurate description of chemically coupled titrating sites. A second reaction coordinate is used to switch between two tautomeric states of an amino acid with chemically coupled titratable sites, such as aspartate (Asp), glutamate (Glu), and histidine (His). To this aim, we test a scheme involving three protonation states. To facilitate charge neutrality as required for periodic boundary conditions and Particle Mesh Ewald (PME) electrostatics, titration of each respective amino acid is coupled to a "water" molecule that is charged in the opposite direction. Additionally, a force field modification for Amber99sb is introduced and tested for the description of carboxyl group protonation. Our three states model is tested by titration simulations of Asp, Glu, and His, yielding a good agreement, reproducing the correct geometry of the groups in their different protonation forms. We further show that the ion concentration change due to the neutralizing "water" molecules does not significantly affect the protonation free energies of the titratable groups, suggesting that the three states model provides a good description of biomolecular dynamics at constant pH.

  19. Next-to-next-to-leading order calculation of the strong coupling constant by using moments of event-shape variables

    Indian Academy of Sciences (India)

    Samira Shoeibi Mohsenabadi; Mohammad Ebrahim Zomorrodian

    2013-11-01

    The next-to-next-to-leading order (NNLO) quantum chromodynamics (QCD) correction to the first three moments of the four event-shape variables in electron–positron annihilation, the thrust, heavy jet mass, wide, and total jet broadening, is computed. It is observed that the NNLO correction gives a better agreement between the theory and the experimental data. Also, by using the above observables, the strong coupling constant () is determined and how much its value is affected by the NNLO correction is demonstrated. By combining the results for all variables at different centre-of-mass energies $(M_{Z^{°}})$ = 0.1248 ± 0.0009 $({\\text{exp.}})_{-0.0144}^{+0.0283} ({\\text{theo.}})$ is obtained.

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

    Energy Technology Data Exchange (ETDEWEB)

    Karlo, C., E-mail: christoph.karlo@usz.c [Institute of Diagnostic Radiology, Department of Radiology, University Hospital of Zurich, Raemistrasse 100, 8091 Zurich (Switzerland); Reiner, C.S.; Stolzmann, P. [Institute of Diagnostic Radiology, Department of Radiology, University Hospital of Zurich, Raemistrasse 100, 8091 Zurich (Switzerland); Breitenstein, S. [Department of Visceral Surgery, University Hospital of Zurich (Switzerland); Marincek, B. [Institute of Diagnostic Radiology, Department of Radiology, University Hospital of Zurich, Raemistrasse 100, 8091 Zurich (Switzerland); Weishaupt, D. [Institute for Radiology and Radiodiagnostics, City Hospital Triemli, Zurich (Switzerland); Frauenfelder, T. [Institute of Diagnostic Radiology, Department of Radiology, University Hospital of Zurich, Raemistrasse 100, 8091 Zurich (Switzerland)

    2010-07-15

    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.

  1. Integrated system for production of neutronics and photonics calculational constants. Supplemental neutron-induced interactions (Z > 35): graphical, experimental data. [61,671 data points

    Energy Technology Data Exchange (ETDEWEB)

    Cullen, D.E.; Howerton, R.J.; MacGregor, M.H.; Perkins, S.T.

    1976-07-04

    This report (vol. 8) presents graphs of supplemental neutron-induced cross sections in the Experimental Cross Section Information Library (ECSIL) as of July 4, 1976. It consists of interactions where more than one data set is needed to show cross-section behavior. In contrast, vol. 7 of this UCRL-50400 series consists primarily of interactions where a single data set contains enough points to show cross-section behavior. Vol. 7 contains total, elastic, capture, and fission cross sections (along with the parameters anti ..nu.., ..cap alpha.., and eta). Volume 8 contains all other reactions. Data are plotted with associated cross-section error bars (when given) and compared with the Evaluated Nuclear Data Library (ENDL) as of July 4, 1976. The plots are arranged in ascending order of atomic number (Z) and atomic weight (A). Part A contains the plots for Z = 1 to 35; Part B contains the plots for Z greater than 35.

  2. Integrated system for production of neutronics and photonics calculational constants. Supplemental neutron-induced interactions (Z less than or equal to 35): graphical, experimental data

    Energy Technology Data Exchange (ETDEWEB)

    Cullen, D.E.; Howerton, R.J.; MacGregor, M.H.; Perkins, S.T.

    1976-07-04

    This report (Vol. 8) presents graphs of supplemental neutron-induced cross sections in the Experimental Cross Section Information Library (ECSIL) as of July 4, 1976. It consists of interactions where more than one data set is needed to show cross-section behavior. In contrast, Vol. 7 of this UCRL-50400 series consists primarily of interactions where a single data set contains enough points to show cross-section behavior. In Vol. 7 can be found the total, elastic, capture, and fission cross sections (along with the parameters anti ..nu.., ..cap alpha.., and eta). Volume 8 contains all other reactions. Data are plotted with associated cross-section error bars (when given) and compared with the Evaluated Nuclear Data Library (ENDL) as of July 4, 1976. The plots are arranged in ascending order of atomic number (Z) and atomic weight (A). Part A contains the plots for Z = 1 to 35; Part B contains the plots for Z greater than 35.

  3. Synthesis and Dielectric Constant Calculation of Fluorinated Polyimide Block Copolymer%含氟嵌段聚酰亚胺共聚物的制备及其介电常数计算

    Institute of Scientific and Technical Information of China (English)

    谭麟; 刘述梅; 赵建青

    2012-01-01

    A series of fluorinated polyimide were synthesized by in situ sequence feeding chemical polymerization. FT-IR, 1H-NMR and GPC were used to identify the synthesized copolymers and the results illustrate that the synthesized fluorinated polyimides are block copolymers. Lorenz and Vogel theories are usually used for calculating the dielectric constant of homopolymers, those dielectric constant calculation equations were modified through several steps in order to make them can be used to calculate the dielectric constants of block copolymers. After modification, those modified equations were used to calculate the dielectric constants of the synthesized fluorinated block copolymers, and the results show that the calculated dielectric constants of synthesized fluorinated polyimides are coincident with the measured values. It shows that the modified equations could be used in directing the design and synthesis of low dielectric polyimide block copolymers.%通过顺序加料法制备了一系列不同氟含量聚酰亚胺,FT-IR、1H-NMR及GPC测试结果表明,所制备的聚合物为嵌段共聚物.Lorenz和Vogel介电常数计算公式主要用于均聚物介电常数的计算,通过对上述两计算公式进行相应变形处理,使之适用于计算嵌段共聚物的理论介电常数,并将其运用到所合成的嵌段型含氟聚酰亚胺模板聚合物的介电常数计算中,计算结果显示,Lorenz和Vogel介电常数变形公式计算所得的模板聚合物的介电常数与聚合物介电常数实测值具有较好的吻合性,能够有效指导低介电常数嵌段聚酰亚胺的设计与合成.

  4. Noninvasive 3D pressure calculation from PC-MRI via non-iterative harmonics-based orthogonal projection: constant flow experiment.

    Science.gov (United States)

    Negahdar, M J; Kadbi, Mo; Cha, J; Cebral, J; Amini, A

    2013-01-01

    Use of phase-contrast (PC) MRI in assessment of hemodynamics has significant clinical importance. In this paper we develop a novel approach to determination of hemodynamic pressures. 3D gradients of pressure obtained from Navier-Stokes equation are expanded into a series of orthogonal basis functions, and are subsequently projected onto an integrable subspace. Before the projection step however, a scheme is devised to eliminate the discontinuity at the vessel and image boundaries. In terms of the computation time, the proposed approach significantly improves on previous iterative methods for pressure calculations. The method has been validated using computational fluid dynamic simulations and in-vitro MRI studies of stenotic flows.

  5. A Neurophysiological Approach for Evaluating Noise-Induced Sleep Disturbance: Calculating the Time Constant of the Dynamic Characteristics in the Brainstem.

    Science.gov (United States)

    Tagusari, Junta; Matsui, Toshihito

    2016-03-25

    Chronic sleep disturbance induced by traffic noise is considered to cause environmental sleep disorder, which increases the risk of cardiovascular disease, stroke, diabetes and other stress-related diseases. However, noise indices for the evaluation of sleep disturbance are not based on the neurophysiological process of awakening regulated by the brainstem. In this study, through the neurophysiological approach, we attempted (1) to investigate the thresholds of awakening due to external stimuli in the brainstem; (2) to evaluate the dynamic characteristics in the brainstem and (3) to verify the validity of existing noise indices. Using the mathematical Phillips-Robinson model, we obtained thresholds of awakening in the brainstem for different durations of external stimuli. The analysis revealed that the brainstem seemed insensitive to short stimuli and that the response to external stimuli in the brainstem could be approximated by a first-order lag system with a time constant of 10-100 s. These results suggest that the brainstem did not integrate sound energy as external stimuli, but neuroelectrical signals from auditory nerve. To understand the awakening risk accumulated in the brainstem, we introduced a new concept of "awakening potential" instead of sound energy.

  6. Spent fuel assembly hardware: Characterization and 10 CFR 61 classification for waste disposal: Volume 1, Activation measurements and comparison with calculations for spent fuel assembly hardware

    Energy Technology Data Exchange (ETDEWEB)

    Luksic, A.

    1989-06-01

    Consolidation of spent fuel is under active consideration as the US Department of Energy plans to dispose of spent fuel. During consolidation, the fuel pins are removed from an intact fuel assembly and repackaged into a more compact configuration. After repackaging, approximately 30 kg of residual spent fuel assembly hardware per assembly remains that is also radioactive and requires disposal. Understanding the nature of this secondary waste stream is critical to designing a system that will properly handle, package, store, and dispose of the waste. This report presents a methodology for estimating the radionuclide inventory in irradiated spent fuel hardware. Ratios are developed that allow the use of ORIGEN2 computer code calculations to be applied to regions that are outside the fueled region. The ratios are based on the analysis of samples of irradiated hardware from spent fuel assemblies. The results of this research are presented in three volumes. In Volume 1, the development of scaling factors that can be used with ORIGEN2 calculations to estimate activation of spent fuel assembly hardware is documented. The results from laboratory analysis of irradiated spent-fuel hardware samples are also presented in Volume 1. In Volumes 2 and 3, the calculated flux profiles of spent nuclear fuel assemblies are presented for pressurized water reactors and boiling water reactors, respectively. The results presented in Volumes 2 and 3 were used to develop the scaling factors documented in Volume 1. 5 refs., 4 figs., 21 tabs.

  7. Spent fuel assembly hardware: Characterization and 10 CFR 61 classification for waste disposal: Volume 2, Calculated activity profiles of spent nuclear fuel assembly hardware for pressurized water reactors

    Energy Technology Data Exchange (ETDEWEB)

    Short, S.M.; Luksic, A.T.; Lotz, T.L.; Schutz, M.E.

    1989-06-01

    Consolidation of spent fuel is under active consideration as the US Department of Energy plans to dispose of spent fuel as required by the Nuclear Waste Policy Act of 1982. During consolidation, the fuel pins are removed from an intact fuel assembly and repackaged into a more compact configuration. After repackaging, approximately 30 kg of residual spent fuel assembly hardware per assembly remains that is also radioactive and requires disposal. Understanding the nature of this secondary waste stream is critical to designing a system that will properly handle, package, store, and dispose of the waste. This report present a methodology for estimating the radionuclide inventory in irradiated spent fuel hardware. Ratios are developed that allow the use of ORIGEN2 computer code calculations to be applied to regions that are outside the fueled region. The ratios are based on the analysis of samples of irradiated hardware from spent fuel assemblies. The results of this research are presented in three volumes. In Volume 1, the development of scaling factors that can be used with ORIGEN2 calculations to estimate activation of spent fuel assembly hardware is documented. The results from Laboratory analysis of irradiated spent-fuel hardware samples are also presented in Volume 1. In Volumes 2 and 3, the calculated flux profiles of spent nuclear fuel assemblies are presented for pressurized water reactors and boiling water reactors, respectively. The results presented in Volumes 2 and 3 were used to develop the scaling factors documented in Volume 1.

  8. Spent fuel assembly hardware: Characterization and 10 CFR 61 classification for waste disposal: Volume 3, Calculated activity profiles of spent nuclear fuel assembly hardware for boiling water reactors

    Energy Technology Data Exchange (ETDEWEB)

    Short, S.M.; Luksic, A.T.; Schutz, M.E.

    1989-06-01

    Consolidation of spent fuel is under active consideration as the US Department of Energy plans to dispose of spent fuel as required by the Nuclear Waste Policy Act of 1982. During consolidation, the fuel pins are removed from an intact fuel assembly and repackaged into a more compact configuration. After repackaging, approximately 30 kg of residual spent fuel assembly hardware per assembly that is also radioactive and required disposal. Understanding the nature of this secondary waste stream is critical to designing a system that will properly handle, package, store, and dispose of the waste. This report presents a methodology for estimating the radionuclide inventory in irradiated spent fuel hardware. Ratios are developed that allow the use of ORIGEN2 computer code calculations to be applied to regions that are outside the fueled region. The ratios are based on the analysis of samples of irradiated hardware from spent fuel assemblies. The results of this research are presented in three volumes. In Volume 1, the development of scaling factors that can be used with ORIGEN2 calculations to estimate activation of spent fuel assembly hardware is documented. The results from laboratory analysis of irradiated spent-fuel hardware samples are also presented in Volume 1. In Volume 2 and 3, the calculated flux profiles of spent nuclear fuel assemblies are presented for pressurized water reactors and boiling water reactors, respectively. The results presented in Volumes 2 and 3 were used to develop the scaling factors documented in Volume 1.

  9. Nuclear criticality safety experiments, calculations, and analyses - 1958 to 1982. Volume 2. Summaries. Complilation of papers from the Transactions of the American Nuclear Society

    Energy Technology Data Exchange (ETDEWEB)

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

    1982-10-21

    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.

  10. Cell Volume Effect on the Ferroelectric Stability of Perovskite Oxides PbTiO3 and BaTiO3 from First Principle Calculation

    Institute of Scientific and Technical Information of China (English)

    王渊旭; 王春雷

    2003-01-01

    Electronic structure of ferroelectric PbTiO3 and BaTiO3 is calculated by the full potential linearized augmented plane wave method. The total energy as a function of the displacement of Ti-cation is obtained for PbTiO3 and BaTiO3 at different cell volumes. At experimental cell volume, Ti-displacement lowers the total energy and the ferroelectricity is stable. When the cell volume is reduced to 90%, total energy is increased with Ti-displacement and ferroelectricity will disappear. The cell volume effect is also confirmed by comparison of the density of states of Ti and O at different cell volumes.

  11. A simple and rational numerical method of two-phase flow with volume-junction model. 1. Verification calculation in saturated condition

    Energy Technology Data Exchange (ETDEWEB)

    Okazaki, Motoaki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1997-11-01

    A new numerical method to achieve a rigorous numerical calculation of each phase using a simple explicit method with volume-junction model is proposed. For this purpose, difference equations for numerical use are carefully derived so as to preserve the physical meaning of the basic equations. Specifically, momentum equations for the flow in the volume are newly derived to keep strict conservation of energy within the volume. To prove the validity of the numerical method and of previously proposed basic equations, including the original phase change equations, which were rigorously derived, some numerical calculations were made for each phase independently to examine the correctness of calculated results. The numerical calculation is advanced by simple integration of an explicitly obtained solution of difference equations without any special treatment. Calculated results of density and specific internal energy of each phase for saturated two-phase blowdown behavior are consistent for two different solution scheme as described below. Further, no accumulation of error in mass or energy was found. These results prove the consistency among basic equations, including phase change equations, and the correctness of numerical calculation method. The two different solution schemes used were: (1) solutions of pressure and void fraction in saturated condition were obtained by using mass conservation equation of each phase simultaneously, and (2) fluid properties were calculated directly from mass and energy conservation equation of each phase. (author)

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

    Directory of Open Access Journals (Sweden)

    Etienne Garin

    2011-01-01

    Full Text Available 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 <6% for volumes ≥16 cm3 and reproductive (interobserver agreement = 0.9. In the case report, 99mTc-MAA SPECT/CT identified a large liver volume, not previously identified with angiography, which was shown to be vascularized after selective MAA injection into an arterial branch, resulting in a large modification in the activity of 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.

  13. Hemaka's constant

    CERN Document Server

    Sparavigna, Amelia Carolina

    2012-01-01

    As proposed in a previous paper, the decorations of ancient objects can provide some information on the approximate evaluations of constant {\\pi}, the ratio of circumference to diameter. Here we discuss some disks found in the tomb of Hemaka, the chancellor of a king of the First Dynasty of Egypt, about 3000 BC. The discussion is based on measurements of the dimensionless ratio of lengths.

  14. MATHEMATICAL CONSTANTS.

    Energy Technology Data Exchange (ETDEWEB)

    Robinson, H.P.; Potter, Elinor

    1971-03-01

    This collection of mathematical data consists of two tables of decimal constants arranged according to size rather than function, a third table of integers from 1 to 1000, giving some of their properties, and a fourth table listing some infinite series arranged according to increasing size of the coefficients of the terms. The decimal values of Tables I and II are given to 20 D.

  15. 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.

  16. Calculating alveolar capillary conductance and pulmonary capillary blood volume: comparing the multiple- and single-inspired oxygen tension methods.

    Science.gov (United States)

    Ceridon, Maile L; Beck, Kenneth C; Olson, Thomas P; Bilezikian, Jordan A; Johnson, Bruce D

    2010-09-01

    Key elements for determining alveolar-capillary membrane conductance (Dm) and pulmonary capillary blood volume (Vc) from the lung diffusing capacity (Dl) for carbon monoxide (DlCO) or for nitric oxide (DlNO) are the reaction rate of carbon monoxide with hemoglobin (thetaCO) and the DmCO/DlNO relationship (alpha-ratio). Although a range of values have been reported, currently there is no consensus regarding these parameters. The study purpose was to define optimal parameters (thetaCO, alpha-ratio) that would experimentally substantiate calculations of Dm and Vc from the single-inspired O2 tension [inspired fraction of O2 (FiO2)] method relative to the multiple-FiO2 method. Eight healthy men were studied at rest and during moderate exercise (80-W cycle). Dm and Vc were determined by the multiple-FiO2 and single-FiO2 methods (rebreathe technique) and were tabulated by applying previously reported thetaCO equations (both methods) and by varying the alpha-ratio (single-FiO2 method) from 1.90 to 2.50. Values were then compared between methods throughout the examined alpha-ratios. Dm and Vc were critically dependent on the applied thetaCO equation. For the multiple-FiO2 method, Dm was highly variable between thetaCO equations (rest and exercise); the range of Vc was less widespread. For the single-FiO2 method, the thetaCO equation by Reeves and Park (1992) combined with an alpha-ratio between 2.08 and 2.26 gave values for Dm and Vc that most closely matched those from the multiple-FiO2 method and were also physiologically plausible compared with predicted values. We conclude that the parameters used to calculate Dm and Vc values from the single-FiO2 method (using DlCO and DlNO) can significantly influence results and should be evaluated within individual laboratories to obtain optimal values.

  17. 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)

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

    Energy Technology Data Exchange (ETDEWEB)

    Frericks, Bernd B.J. [Hanover Medical School, Departments of Radiology and Surgery, Hannover (Germany); University of Berlin, Department of Radiology, Berlin (Germany); Charite - University Medicine Berlin, Department of Radiology and Nuclear Medicine, Berlin (Germany); Kirchhoff, Timm D.; Shin, Hoen-Oh; Stamm, Georg; Merkesdal, Sonja; Abe, Takehiko; Galanski, Michael [Hanover Medical School, Departments of Radiology and Surgery, Hannover (Germany); Hanover Medical School, Department of Diagnostic Radiology, Hannover (Germany); Schenk, Andrea; Peitgen, Heinz-Otto [Hanover Medical School, Departments of Radiology and Surgery, Hannover (Germany); MeVis - Center for Medical Diagnostic Systems and Visualization, Bremen (Germany); Klempnauer, Juergen [Hanover Medical School, Departments of Radiology and Surgery, Hannover (Germany); Hanover Medical School, Department of Visceral- and Transplantation Surgery, Hannover (Germany); Nashan, Bjoern [Hanover Medical School, Departments of Radiology and Surgery, Hannover (Germany); Hanover Medical School, Department of Visceral- and Transplantation Surgery, Hannover (Germany); Dalhousie University, Multi Organ Transplant Program, Halifax, Nova Scotia (Canada)

    2006-12-15

    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.)

  19. Main effects and interactions of cerebral hemispheres, gender, and age in the calculation of volumes and asymmetries of selected structures of episodic memory.

    Science.gov (United States)

    Ramirez-Carmona, Rocio; Garcia-Lazaro, Haydee Guadalupe; Dominguez-Corrales, Brenda; Aguilar-Castañeda, Erika; Roldan-Valadez, Ernesto

    The aim of this study was to clarify the influence of anatomical (cerebral hemisphere) and demographic (age and gender) variables on the gray matter (GM) volumes and volumetric asymmetry indices (VAIs) of selected structures involved in episodic memory. A cross-sectional study was performed in 47 healthy volunteers. Neuropsychological evaluation revealed similar IQs across the sample. Using SPM-based software, brain segmentation, labeling and volume measurements of the hippocampus, amygdala, middle temporal gyrus and parahippocampal gyrus were performed in each cerebral hemisphere. A two-way between-groups multivariate analysis of covariance (MANCOVA) was applied to GM volumes and VAIs. The main effects of gender and cerebral hemisphere on GM volumes were significant (p gender and cerebral hemisphere. VAI measurements showed a nonsignificant effect of gender, but a significant influence of age (p = .015). The linear model of interactions and main effects explained 33% of the variance influencing the GM volume quantification. While cerebral hemisphere and gender were found to affect the volumes of brain structures involved in episodic memory, the calculation of VAIs was affected only by age. A comprehensive understanding of the main effects and interaction effects of cerebral hemisphere, gender and age on the volumes and asymmetries of structures related to episodic memory might help neurologists, psychiatrists, geriatricians and other neuroscientists in the study of degenerative brain diseases.

  20. Main effects and interactions of cerebral hemispheres, gender, and age in the calculation of volumes and asymmetries of selected structures of episodic memory

    Science.gov (United States)

    Ramirez-Carmona, Rocio; Garcia-Lazaro, Haydee Guadalupe; Dominguez-Corrales, Brenda; Aguilar-Castañeda, Erika; Roldan-Valadez, Ernesto

    2016-01-01

    Summary The aim of this study was to clarify the influence of anatomical (cerebral hemisphere) and demographic (age and gender) variables on the gray matter (GM) volumes and volumetric asymmetry indices (VAIs) of selected structures involved in episodic memory. A cross-sectional study was performed in 47 healthy volunteers. Neuropsychological evaluation revealed similar IQs across the sample. Using SPM-based software, brain segmentation, labeling and volume measurements of the hippocampus, amygdala, middle temporal gyrus and parahippocampal gyrus were performed in each cerebral hemisphere. A two-way between-groups multivariate analysis of covariance (MANCOVA) was applied to GM volumes and VAIs. The main effects of gender and cerebral hemisphere on GM volumes were significant (p < .001), while there was no significant interaction effect between gender and cerebral hemisphere. VAI measurements showed a non-significant effect of gender, but a significant influence of age (p = .015). The linear model of interactions and main effects explained 33% of the variance influencing the GM volume quantification. While cerebral hemisphere and gender were found to affect the volumes of brain structures involved in episodic memory, the calculation of VAIs was affected only by age. A comprehensive understanding of the main effects and interaction effects of cerebral hemisphere, gender and age on the volumes and asymmetries of structures related to episodic memory might help neurologists, psychiatrists, geriatricians and other neuroscientists in the study of degenerative brain diseases. PMID:28072386

  1. Electric field gradients and Sternheimer-type properties of the BrCl molecule: correlated, relativistic, ab initio calculations and modelling of nuclear quadrupole coupling constants in complexes B ⋯ BrCl

    Science.gov (United States)

    Fowler, P. W.; Peebles, S. A.; Legon, A. C.; Sadlej, A. J.

    1996-07-01

    The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.3 α0-1 for the electric field derivatives of the gradients at Br and Cl include substantial and opposing correlation and relativistic corrections amounting to -12% and -16% of the respective non-relativistic self-consistent-field values. Relevance of the calculations to the Townes-Dailey model of the measured nuclear quadrupole coupling constants of complexes B ⋯ BrCl of BrCl with a base B is discussed.

  2. An Algorithm on Calculating Value of Mathematical Constant “e” Based on Monte-Carlo Method%一种基于Monte-Carlo方法计算数学常数e值的算法

    Institute of Scientific and Technical Information of China (English)

    张乐成; 邵梅; 迟津愉; 宁宁宁

    2012-01-01

    Monte-Carlo方法是一种以概率统计理论为指导的非常重要的数值计算方法,基于Monte-Carlo方法计算定积分的算法是较常见定积分近似计算方法.本文针对计算数学常数e(自然对数的底)值的问题,选择一个特殊定积分分别用Monte-Carlo方法和Newton-Leibniz公式进行计算,通过对这两个计算结果进行比较分析,从中得到数学常数e计算方法.实验结果表明,该算法具有实效性,且有较好的准确率和时间效率.%Monte-Carlo method is a very important numerical method guided by a statistical probability theory. The algorithm based on Monte-Carlo method to calculate the definite integral is the more common method of approximate calculation of definite integrals. To the problem about calculating the value of the mathematical constant "e" (natural logarithm) , the paper uses a method to select a special set points and uses Monte-Carlo method and the Newton-Leibniz formula to calculate "e" in order to get the algorithm on the mathematical constant "e". The result shows that the algorithm is effective and is of better accuracy and time efficiency.

  3. Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-reference ab initio calculations of interest for the Titan's chemistry.

    Science.gov (United States)

    Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Scribano, Yohann; Bussery-Honvault, Béatrice

    2012-10-30

    Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N((2)D) + CH(4) reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 ± 0.84 kJ mol(-1) (MR-AQCC) and 3.89 kJ mol(-1) (MRCI+P)) in the entrance channel of the title reaction. The correlation is seen to change significantly the energetic position of the two minima and five saddle points of this system together with the dissociation channels but not their relative order. The influence of the electronic correlation into the energetic of the system is clearly demonstrated by the thermal rate constant evaluation and it temperature dependance by means of the transition state theory. Indeed, only MRCI values are able to reproduce the experimental rate constant of the title reaction and its behavior with temperature. Similarly, product branching ratios, evaluated by means of unimolecular RRKM theory, confirm the NH production of Umemoto et al., whereas previous works based on less accurate ab initio calculations failed. We confirm the previous findings that the N((2)D) + CH(4) reaction proceeds via an insertion-dissociation mechanism and that the dominant product channels are CH(2)NH + H and CH(3) + NH.

  4. The repeatability and reproducibility of fetal cardiac ventricular volume calculations utilizing Spatio-Temporal Image Correlation (STIC) and Virtual Organ Computed-aided AnaLysis (VOCAL™)

    Science.gov (United States)

    Hamill, Neil; Romero, Roberto; Hassan, Sonia S; Lee, Wesley; Myers, Stephen A; Mittal, Pooja; Kusanovic, Juan Pedro; Chaiworapongsa, Tinnakorn; Vaisbuch, Edi; Espinoza, Jimmy; Gotsch, Francesca; Carletti, Angela; Goncalves, Luis F.; Yeo, Lami

    2010-01-01

    Objective To quantify the repeatability and reproducibility of fetal cardiac ventricular volumes obtained utilizing STIC and VOCAL™. Methods A technique was developed to compute ventricular volumes using the sub-feature: Contour Finder: Trace. Twenty-five normal pregnancies were evaluated for the following: (1) to compare the coefficient of variation (CV) in ventricular volumes between 15° and 30° rotation; (2) to compare the CV between three methods of quantifying ventricular volumes: (a) Manual Trace (b) Inversion Mode and (c) Contour Finder: Trace; and (3) to determine repeatability by calculating agreement and reliability of ventricular volumes when each STIC was measured twice by 3 observers. Reproducibility was assessed by obtaining two STICs from each of 44 normal pregnancies. For each STIC, 2 ventricular volume calculations were performed, and agreement and reliability were evaluated. Additionally, measurement error was examined. Results (1) Agreement was better with 15° rotation than 30° (15°: 3.6%, 95% CI: 3.0 – 4.2 versus 30°: 7.1%, 95% CI: 5.8 – 8.6; p<0.001); (2) ventricular volumes obtained with Contour Finder: Trace had better agreement than those obtained using either Inversion Mode (Contour Finder: Trace: 3.6%, 95% CI 3.0 – 4.2 versus Inversion Mode: 6.0%, 95% CI 4.9 – 7.2; p < 0.001) or Manual Trace (10.5%, 95% CI 8.7 – 12.5; p < 0.001); (3) ventricular volumes were repeatable with good agreement and excellent reliability for both intra-observer and inter-observer measurements; and 4) ventricular volumes were reproducible with negligible difference in agreement and good reliability. In addition, bias between STIC acquisitions was minimal (<1%; mean percent difference −0.4%, 95% limits of agreement: −5.4 – 5.9). Conclusions Fetal echocardiography utilizing STIC and VOCAL allows repeatable and reproducible calculation of ventricular volumes with the sub-feature Contour Finder: Trace. PMID:19778875

  5. Influence of the choice of parameters of the TAC in the calculation of volumes for different planners; Influencia de la eleccion de los parametros del TAC en el calculo de volumenes para distintos planificadores

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-07-01

    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.

  6. [Noninvasive, continuous monitoring of artificial respiration in premature and newborn infants by the constant measurement of respiratory minute volume, oxygen consumption and carbon dioxide release].

    Science.gov (United States)

    Leidig, E; Noller, F; Mentzel, H

    1986-01-01

    A system of instrumentation for the continuous measurement of the respiratory gases during assisted ventilation of neonates and premature infants based upon "breath-by-breath-method" is described. The four respiratory parameters flow (V), ventilation pressure (p), oxygen-concentration and carbon dioxide-concentration are measured. These datas are processed by a computer to generate a continuous display of the respiratory minute volume, the tidal volume, the breath rate, the oxygen consumption and the carbon dioxide production. All parameters are stored and can be displayed or plotted as trends. The flow-measurement is performed using hot-wire-anemometry. The very small flow sensor is adapted directly to the tube. Next to this sensor, the respiratory gas for the analysis of the O2- and CO2- concentration is suctioned off continuously. First clinical experience in mechanically ventilated newborns is characterized.

  7. Cerebral blood volume calculated by dynamic susceptibility contrast-enhanced perfusion MR imaging: preliminary correlation study with glioblastoma genetic profiles.

    Directory of Open Access Journals (Sweden)

    Inseon Ryoo

    Full Text Available PURPOSE: To evaluate the usefulness of dynamic susceptibility contrast (DSC enhanced perfusion MR imaging in predicting major genetic alterations in glioblastomas. MATERIALS AND METHODS: Twenty-five patients (M:F = 13∶12, mean age: 52.1±15.2 years with pathologically proven glioblastoma who underwent DSC MR imaging before surgery were included. On DSC MR imaging, the normalized relative tumor blood volume (nTBV of the enhancing solid portion of each tumor was calculated by using dedicated software (Nordic TumorEX, NordicNeuroLab, Bergen, Norway that enabled semi-automatic segmentation for each tumor. Five major glioblastoma genetic alterations (epidermal growth factor receptor (EGFR, phosphatase and tensin homologue (PTEN, Ki-67, O6-methylguanine-DNA methyltransferase (MGMT and p53 were confirmed by immunohistochemistry and analyzed for correlation with the nTBV of each tumor. Statistical analysis was performed using the unpaired Student t test, ROC (receiver operating characteristic curve analysis and Pearson correlation analysis. RESULTS: The nTBVs of the MGMT methylation-negative group (mean 9.5±7.5 were significantly higher than those of the MGMT methylation-positive group (mean 5.4±1.8 (p = .046. In the analysis of EGFR expression-positive group, the nTBVs of the subgroup with loss of PTEN gene expression (mean: 10.3±8.1 were also significantly higher than those of the subgroup without loss of PTEN gene expression (mean: 5.6±2.3 (p = .046. Ki-67 labeling index indicated significant positive correlation with the nTBV of the tumor (p = .01. CONCLUSION: We found that glioblastomas with aggressive genetic alterations tended to have a high nTBV in the present study. Thus, we believe that DSC-enhanced perfusion MR imaging could be helpful in predicting genetic alterations that are crucial in predicting the prognosis of and selecting tailored treatment for glioblastoma patients.

  8. Amended Calculation and Application of Hydrostatic System of Constant Current Closed Hydrostatic Guideway%恒流闭式静压导轨静压系统修正计算法及应用

    Institute of Scientific and Technical Information of China (English)

    张晓毅

    2011-01-01

    Mechanical calculation combined with finite element analysis is used in amended calculation for the constant current closed hydrostatic guideway. Through this calculation, the deformation in the oil reservoir of hydrostatic guideway was gotten. Based on the equilibrium equation of correction system, technics parameters were modified so as to minimize the impact of rigid deformation that caused by the guideway's basic element in reduced load condition on the hydrostatic parameters. Practice proves that the accuracy of design can be improved by amended calculation.%恒流闭式静压导轨修正计算法是采用力学计算和有限元分析相结合的方式,得到静压导轨油腔处的变形,在修正系统平衡方程的基础上,修改工艺参数,减小导轨基础件在负载条件下的刚性变形对静压导轨参数的影响.实践证明,修正计算法能提高设计的精度.

  9. TERNARY PHASE EQUILIBRIA IN TRANSITION METAL-BORON-CARBON-SILICON SYSTEMS. PART 4. THERMOCHEMICAL CALCULATIONS, VOLUME 3. COMPUTATIONAL APPROACH TO THE CALCULATION OF TERNARY PHASE DIAGRAMS

    Science.gov (United States)

    The general conditional equations which govern the phase equilibria in three-component systems are presented. Using the general conditional equations...a general method has been developed to precalculate the phase equilibria in three-component systems from first principle using computer technique...The method developed has been applied to several model examples and the system Ta-Hf-C. The phase equilibria in three-component systems calculated

  10. Algorithm for structure constants

    CERN Document Server

    Paiva, F M

    2011-01-01

    In a $n$-dimensional Lie algebra, random numerical values are assigned by computer to $n(n-1)$ especially selected structure constants. An algorithm is then created, which calculates without ambiguity the remaining constants, obeying the Jacobi conditions. Differently from others, this algorithm is suitable even for poor personal computer. ------------- En $n$-dimensia algebro de Lie, hazardaj numeraj valoroj estas asignitaj per komputilo al $n(n-1)$ speciale elektitaj konstantoj de strukturo. Tiam algoritmo estas kreita, kalkulante senambigue la ceterajn konstantojn, obeante kondicxojn de Jacobi. Malsimile al aliaj algoritmoj, tiu cxi tauxgas ecx por malpotenca komputilo.

  11. 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...

  12. Determination of Constant-Volume Combustion Energy for the Complexes of Zinc Nitrate with Four Amino Acids%硝酸锌与四种α-氨基酸配合物的恒容燃烧能测定

    Institute of Scientific and Technical Information of China (English)

    谢钢; 杨旭武; 陈三平; 高胜利; 史启祯

    2003-01-01

    Ten solid complexes of zinc nitrate with L-α-leucine(Leu), L-α-valine(Val), L-α-tryptophan(Try) andL-α-threonine(Thr) were prepared in water. The compositions of these complexes are determined by chemicalanalysis and elemental analysis, which are identified as Zn (Leu) (NO3) 2 @ 2H2O (A), Zn (Leu)2 (NO3)2 @ H2O (B),Zn(Val) (NO3)2 @ 2H2O(C), Zn(Val) 2(NO3)2 @ H2O(D), Zn(Val) 3(NO3) 2 @ H2O(E), Zn(Try) (NO3)2 @ 2H2O(F), Zn(Try)2(NO3)2 @ H2O(G), Zn(Thr) (NO3)2 @ 2H2O(H), Zn(Thr) 2(NO3)2 @ H2O(I) and Zn(Thr) 3(NO3)@ H2O(J) . The constant-volume combustion energies of the complexes, Δc U(complex), were determined by aprecise rotating bomb calorimeter at 298.15K. Standard enthalpies of combustion, ΔcH-m(complex, s, 298. 15K),and standard enthalpies of formation, ΔfH-m (complex, s, 298. 15K) for these complexes were calculated as(4523.22 ± 2.08), (7208.86 ± 4.28), (3442.21 ± 1.85), (5971.21 ±3.32), (9007.26 ± 4.24),(5802.35±2.14), (10891.58±3.01), (2147.40±1.28), (4120.83±0.99), (6444.68±3.85)kJ@mol-1and (615.67±2.27), (1863.16±4.60), (1017.34±2.00), (1742.93±3.61), (2245.70±4.73),(1161.18±2.61), (1829.71±4.20), (1632.82±1.43), (1885.55±1.50), (2770. 25 ± 4. 21) kJ @ mol-1,respectively.

  13. Screening constant by unit nuclear charge calculations of resonance energies and widths of the 3pns 1,3P° and 3pnd 1P° Rydberg series of Mg-like (Z=13-26) ions

    Science.gov (United States)

    Khatri, Indu; Goyal, Arun; Diouldé Ba, Mamadou; Faye, Maurice; Sow, Malick; Sakho, Ibrahima; Singh, A. K.; Mohan, Man; Wagué, Ahmadou

    2017-01-01

    Resonance energies and total natural width of the 3pns 1P° and 3pnd 1P° Rydberg series of Mg-like (Z=13-26) ions are reported. Resonance energies of the Mg-like Al+ belonging to the 3pns 3P°→ 2 p63 p 1/2 0 2P and 3pns 3P°→ 2 p63 p3/2 0 3P transitions are also tabulated. The calculations are made in the framework of the Screening constant by unit nuclear charge (SCUNC) formalism. Excellent agreements between experiments at ALS and R-matrix calculations are obtained for both 3pns 1,3P° and 3pnd 1P° Rydberg series of the Mg-like Al+ ions. The present results for Mg-like Si2+, S4+, Cl5+, and Ar6+, compared with the only existing R-matrix calculations indicate lack of accuracy in the Mg-like Si2+ data obtained from noniterative formulation of the eigenchannel R-matrix method. New precise data for Mg-like P3+, K7+, Ca8+, Sc9+, Ti10+, V11+, Cr12+, Mn13+, and Fe14+ ions are presented as useful guidelines for investigators focusing their challenge on the Photoionization of Mg-like heavy charged ions in connection with their application in laboratory, astrophysics, and plasma physics.

  14. SU-E-T-634: Analysis of Volume Based GYN HDR Brachytherapy Plans for Dose Calculation to Organs At Risk(OAR)

    Energy Technology Data Exchange (ETDEWEB)

    Nair, M; Li, C; White, M; Davis, J [Joe Arrington Cancer Center, Lubbock, TX (United States)

    2014-06-15

    Purpose: We have analyzed the dose volume histogram of 140 CT based HDR brachytherapy plans and evaluated the dose received to OAR ; rectum, bladder and sigmoid colon based on recommendations from ICRU and Image guided brachytherapy working group for cervical cancer . Methods: Our treatment protocol consist of XRT to whole pelvis with 45 Gy at 1.8Gy/fraction followed by 30 Gy at 6 Gy per fraction by HDR brachytherapy in 2 weeks . The CT compatible tandem and ovoid applicators were used and stabilized with radio opaque packing material. The patient was stabilized using special re-locatable implant table and stirrups for reproducibility of the geometry during treatment. The CT scan images were taken at 3mm slice thickness and exported to the treatment planning computer. The OAR structures, bladder, rectum and sigmoid colon were outlined on the images along with the applicators. The prescription dose was targeted to A left and A right as defined in Manchester system and optimized on geometry . The dosimetry was compared on all plans using the parameter Ci.sec.cGy-1 . Using the Dose Volume Histogram (DVH) obtained from the plans the doses to rectum, sigmoid colon and bladder for ICRU defined points and 2cc volume were analyzed and reported. The following criteria were used for limiting the tolerance dose by volume (D2cc) were calculated. The rectum and sigmoid colon doses were limited to <75Gy. The bladder dose was limited to < 90Gy from both XRT and HDR brachytherapy. Results: The average total (XRT+HDRBT) BED values to prescription volume was 120 Gy. Dose 2cc to rectum was 70Gy +/− 17Gy, dose to 2cc bladder was 82+/−32 Gy. The average Ci.sec.cGy-1 calculated for the HDR plans was 6.99 +/− 0.5 Conclusion: The image based treatment planning enabled to evaluati volume based dose to critical structures for clinical interpretation.

  15. An analytic solution for calculating the beam intensity profiles useful to irradiate target volumes with bi-concave outlines

    Energy Technology Data Exchange (ETDEWEB)

    De Neve, W.; Derycke, S.; De Wagter, C. [Ghent Rijksuniversiteit (Belgium). Kliniek voor Radiotherapie en Kerngeneeskunde

    1995-12-01

    A heuristic planing procedure allowing to obtain a 3-dimensional conformal dose distribution in radiotherapy for target volumes with a bi-concave or multi-concave shape has been developed. The described method is tested on a phantom simulating a pelvic target, described by Brahme.

  16. Program calculation of thermodynamic properties

    Science.gov (United States)

    Gill, Walter; Filho, Fernando Fachini; Ribeirodeoliveira, Ronaldo

    1986-12-01

    The determination of the thermodynamic properties are examined through the basic equations such as: state equation (Beattie-Bridgeman Form), saturation pressure equation, specific heat constant pressure or constant volume equation, and specific volume or density of liquid equation.

  17. Subtleties in the calculation of the pressure and pressure tensor of anisotropic particles from volume-perturbation methods and the apparent asymmetry of the compressive and expansive contributions

    Science.gov (United States)

    Brumby, Paul E.; Haslam, Andrew J.; de Miguel, Enrique; Jackson, George

    2011-01-01

    An efficient and versatile method to calculate the components of the pressure tensor for hard-body fluids of generic shape from the perspective of molecular simulation is presented. After due consideration of all the possible repulsive contributions exerted by molecules upon their surroundings during an anisotropic system expansion, it is observed that such a volume change can, for non-spherical molecules, give rise to configurations where overlaps occur. This feature of anisotropic molecules has to be taken into account rigorously as it can lead to discrepancies in the calculation of tensorial contributions to the pressure. Using the condition of detailed balance as a basis, a perturbation method developed for spherical molecules has been extended so that it is applicable to non-spherical and non-convex molecules. From a series of 'ghost' anisotropic volume perturbations the residual contribution to the components of the pressure tensor may be accurately calculated. Comparisons are made with prior methods and, where relevant, results are evaluated against existing data. For inhomogeneous systems this method provides a particularly convenient route to the calculation of the interfacial tension (surface free energy) from molecular simulations.

  18. High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen.

    Science.gov (United States)

    Meana-Pañeda, Rubén; Truhlar, Donald G; Fernández-Ramos, Antonio

    2011-03-07

    We report a detailed theoretical study of the hydrogen abstraction reaction from methanol by atomic hydrogen. The study includes the analysis of thermal rate constants, branching ratios, and kinetic isotope effects. Specifically, we have performed high-level computations at the MC3BB level together with direct dynamics calculations by canonical variational transition state theory (CVT) with the microcanonically optimized multidimensional tunneling (μOMT) transmission coefficient (CVT/μOMT) to study both the CH(3)OH+H→CH(2)OH+H(2) (R1) reaction and the CH(3)OH+H→CH(3)O+H(2) (R2) reaction. The CVT/μOMT calculations show that reaction R1 dominates in the whole range 298≤T (K)≤2500 and that anharmonic effects on the torsional mode about the C-O bond are important, mainly at high temperatures. The activation energy for the total reaction sum of R1 and R2 reactions changes substantially with temperature and, therefore, the use of straight-line Arrhenius plots is not valid. We recommend the use of new expressions for the total R1 + R2 reaction and for the R1 and R2 individual reactions.

  19. 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

  20. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

    Science.gov (United States)

    Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

    2016-11-01

    Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

  1. Neutronics Benchmarks for the Utilization of Mixed-Oxide Fuel: Joint US/Russian Progress Report for Fiscal 1997. Volume 3 - Calculations Performed in the Russian Federation

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-06-01

    This volume of the progress report provides documentation of reactor physics and criticality safety studies conducted in the Russian Federation during fiscal year 1997 and sponsored by the Fissile Materials Disposition Program of the US Department of Energy. Descriptions of computational and experimental benchmarks for the verification and validation of computer programs for neutron physics analyses are included. All benchmarks include either plutonium, uranium, or mixed uranium and plutonium fuels. Calculated physics parameters are reported for all of the contaminated benchmarks that the United States and Russia mutually agreed in November 1996 were applicable to mixed-oxide fuel cycles for light-water reactors.

  2. The magnetic lead field theorem in the quasi-static approximation and its use for magnetoencephalography forward calculation in realistic volume conductors

    Energy Technology Data Exchange (ETDEWEB)

    Nolte, Guido [Human Motor Control Section, NINDS, NIH, Bethesda, MD (United States)

    2003-11-21

    The equation for the magnetic lead field for a given magnetoencephalography (MEG) channel is well known for arbitrary frequencies but is not directly applicable to MEG in the quasi-static approximation. In this paper we derive an equationstarting from the very definition of the lead field instead of using Helmholtz's reciprocity theorems. The results are (a) the transpose of the conductivity times the lead field is divergence-free, and (b) the lead field differs from the one in any other volume conductor by a gradient of a scalar function. Consequently, for a piecewise homogeneous and isotropic volume conductor, the lead field is always tangential at the outermost surface. Based on this theoretical result, we formulated a simple and fast method for the MEG forward calculation for one shell of arbitrary shape: we correct the corresponding lead field for a spherical volume conductor by a superposition of basis functions, gradients of harmonic functions constructed here from spherical harmonics, with coefficients fitted to the boundary conditions. The algorithm was tested for a prolate spheroid of realistic shape for which the analytical solution is known. For high order in the expansion, we found the solutions to be essentially exact and for reasonable accuracies much fewer multiplications are needed than in typical implementations of the boundary element methods. The generalization to more shells is straightforward.

  3. 基于连续能量蒙特卡罗方法的均匀化群常数计算%Continuous energy Monte Carlo method based homogenization multi-group constants calculation

    Institute of Scientific and Technical Information of China (English)

    李满仓; 王侃; 姚栋

    2012-01-01

    两步法反应堆物理计算流程中,组件均匀化群常数显著影响堆芯计算精度.相比确定论方法,连续能量蒙特卡罗方法均匀化精确描述各种几何构型栅格,避免繁琐共振自屏计算,保留更多连续能量信息,不仅产生的群常数更精确,而且普适性也更强.作为实现连续能量蒙特卡罗组件均匀化的第一步,本文应用径迹长度方法统计计算一般群截面和群常数,提出并使用散射事件方法获得不能直接应用确定论方法计算群间散射截面和高阶勒让德系数,应用P1截面计算扩散系数.为还原两步法计算流程中组件在堆芯的临界状态,本文应用BN理论对均匀化群常数进行泄漏修正.在4种类型组件和简化压水堆堆芯上数值验证蒙特卡罗均匀化群常数.验证结果表明:连续能量蒙特卡罗方法组件均匀化群常数具有良好几何适应性,显著提高堆芯计算精度.%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. P1 cross sections were used to calculate the diffusion

  4. MEASURED DENSITIES, REFRACTIVE INDICES, EXCESS MOLAR VOLUMES AND DEVIATIONS CALCULATED FROM MOLAR REFRACTION OF THE BINARY MIXTURE OF ETHANOL + 1-NONANOL AND TERNARY MIXTURE ETHANOL + 1-NONANOL + WATER AT 293.15 K

    Directory of Open Access Journals (Sweden)

    Mehmet MAHRAMANLIOĞLU

    2000-03-01

    Full Text Available Densities, and refractive indices were measured for the binary system ethanol + 1-nonanol and ternary system ethanol + 1-nonanol + water at 293.15 K. The excess molar volumes, and the deviations molar refraction were calculated for binary and ternary system. Redlich-Kister type equation was fitted to the excess molar volumes and, the deviations from a mole fraction average of the molar refraction, and the values of coefficients were calculated

  5. Pressure Dependence of Molar Volume near the Melting Point in Benzene

    Institute of Scientific and Technical Information of China (English)

    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.

  6. Pseudo-molecular approach for the elastic constants of nematic liquid crystals interacting via anisotropic dispersion forces

    Energy Technology Data Exchange (ETDEWEB)

    Simonário, P.S., E-mail: simonario@gmail.com [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Freire, F.C.M.; Evangelista, L.R. [Departamento de Física, Universidade Estadual de Maringá, Avenida Colombo, 5790, 87020-900 Maringá, Paraná (Brazil); Teixeira-Souza, R.T. [Universidade Tecnológica Federal do Paraná – Câmpus Apucarana, Rua Marcílio Dias, 635, 86812-460 Apucarana, Paraná (Brazil)

    2014-01-17

    The bulk and the surface-like elastic constants of a nematic liquid crystal are calculated for an ensemble of particles interacting via anisotropic dispersion forces using the pseudo-molecular method. The geometrical anisotropy of the molecules is also taken into account in the calculations by choosing a molecular volume of ellipsoidal shape. Analytical expressions for the elastic constants are obtained as a function of the eccentricity in the molecular volume shape. The method allows one to explore the dependence on the molecular orientation with respect to the intermolecular vector by analyzing the magnitude and the behaviour of macroscopic elastic parameters defining the nematic phase.

  7. Stresses and elastic constants of crystalline sodium, from molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    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.

  8. 活体器官不规则体积计算方法的研究%The Research of Human Living Organ Irregular Volume Calculation Method

    Institute of Scientific and Technical Information of China (English)

    周志尊; 崔豹; 丁晶; 杨艳芳

    2011-01-01

    目的:对活体器官与组织的三维成像及其不规则体积的计算,为肿瘤的空间定位、手术指导和判断脑组织发育异常等方面带来极大的帮助.本项目还将探究一种脑组织体积精确测量方法以促进神经科疾病的研究.方法:提出一种基于阈值分割后组织梯度化设置的体数据多层透明等值曲面可视化方法,本研究主要目的是在PC机上实现组织边界等值曲面的高精度、快速提取,最后将多层等值曲面同时可视化来清晰查看人体内部组织信息,并能对组织结构进行定量测量.结果与结论:应用本课题的研究算法得了脑、腹腔各脏器器官的三维重建图像.从中可以清晰地观察到内脏器官的形态,同时可以测量脑灰质与脑白质的体积比,心脏、肾脏、脾脏及肝脏等的体积等.%Objective: The human living organ irregular volume calculation and 3D imaging method will give a potential hope to operation direction and tumor spatial location fixing. This project will also find a new method to study human brain volume calculation and this can enhance the neuroscience development. Methods: On the base of threshold segmentation, the methods of organ gradient setting and volume data transparent visualization are given. Those can be used to draw image fast and accurately. They can also be used to detect inner organ information of human body and measure organ structure. Results and Conclusions:By using those methods, the 3D reconstruction image of brain, hart, kidney and liver were formed. From those images the internal organs of the body can be observed clearly and we can derive volume ratio of grey matter and white matter and measure hart, kidney, liver and also tumor positioning.

  9. Radioiodine therapy in Graves' disease based on tissue-absorbed dose calculations: effect of pre-treatment thyroid volume on clinical outcome

    Energy Technology Data Exchange (ETDEWEB)

    Reinhardt, Michael J.; Joe, Alexius Y.; Mallek, Dirk von; Ezziddin, Samer; Palmedo, Holger [Department of Nuclear Medicine, University Hospital of Bonn, Sigmund-Freud-Strasse 25, 53127 Bonn (Germany); Brink, Ingo [Department of Nuclear Medicine, University Hospital of Freiburg (Germany); Krause, Thomas M. [Department of Nuclear Medicine, Inselspital Bern (Switzerland)

    2002-09-01

    This study was performed with three aims. The first was to analyse the effectiveness of radioiodine therapy in Graves' disease patients with and without goitres under conditions of mild iodine deficiency using several tissue-absorbed doses. The second aim was to detect further parameters which might be predictive for treatment outcome. Finally, we wished to determine the deviation of the therapeutically achieved dose from that intended. Activities of 185-2,220 MBq radioiodine were calculated by means of Marinelli's formula to deliver doses of 150, 200 or 300 Gy to the thyroids of 224 patients with Graves' disease and goitres up to 130 ml in volume. Control of hyperthyroidism, change in thyroid volume and thyrotropin-receptor antibodies were evaluated 15{+-}9 months after treatment for each dose. The results were further evaluated with respect to pre-treatment parameters which might be predictive for therapy outcome. Thyroidal radioiodine uptake was measured every day during therapy to determine the therapeutically achieved target dose and its coefficient of variation. There was a significant dose dependency in therapeutic outcome: frequency of hypothyroidism increased from 27.4% after 150 Gy to 67.7% after 300 Gy, while the frequency of persistent hyperthyroidism decreased from 27.4% after 150 Gy to 8.1% after 300 Gy. Patients who became hypothyroid had a maximum thyroid volume of 42 ml and received a target dose of 256{+-}80 Gy. The coefficient of variation for the achieved target dose ranged between 27.7% for 150 Gy and 17.8% for 300 Gy. When analysing further factors which might influence therapeutic outcome, only pre-treatment thyroid volume showed a significant relationship to the result of treatment. It is concluded that a target dose of 250 Gy is essential to achieve hypothyroidism within 1 year after radioiodine therapy in Graves' disease patients with goitres up to 40 ml in volume. Patients with larger goitres might need higher doses

  10. Determination of Enthalpy Change of Reaction of Formation,Molar Heat Capacity and Constant-Volume Combustion Energy of the Ternary Solid Complex Lu(Et2dtc)3(phen)%Lu(Et2dtc)3(phen)的生成反应焓变、摩尔热容和恒容燃烧能测定

    Institute of Scientific and Technical Information of China (English)

    葛红光; 陈三平; 谢钢; 扬旭武; 高胜利; 史启祯

    2006-01-01

    A ternary solid complex Lu(Et2dtc)3(phen) has been obtained from the reaction of hydrated lutetiumchloride with sodium diethyldithiocarbamate (NaEt2dtc), and 1,10-phenanthroline (o-phen·H2O) in absolute ethanol. IR spectrum of the complex indicates that Lu3+ binds with sulfur atom in the Na (Et2dtc)3 and nitrogen atom in the o-phen. The enthalpy change of liquid-phase reaction of formation of the complex, △rHm(-)(1), was determined to be (-32.821 ± 0.147 ) Kj·mol-1 at 298.15 K by an RD-496 Ⅲ type heat conduction microcalormeter. The enthalpy change of the solid-phase reaction of formation of the complex, △rHm(-) (s), was calculated to be (104.160 ± 0.168) Kj · mol-1 on the basis of an appropriate thermochemistry cycle. The thermodynamics of liquid-phase reaction of formation of the complex was investigated by changing the temperature of liquid-phase reaction. Fundamental parameters, such as the activation enthalpy (△H(-)≠), the activation entropy (△S(-)≠), the activation free energy (△G≠(-)), the apparent reaction rate constant (k), the apparent activation energy (E), the pre-exponential constant (A) and the reaction order (n), were obtained by combination the reaction thermodynamic and kinetic equations with the data of thermokinetic experiments. The molar heat capacity of the complex, cm, was determined to be (82.23 ± 1.47) J·mol-1·K-1 by the same microcalormeter. The constant-volume combustion energy of the complex, △Cu, was determined as (-17 898.228 ± 8.59) Kj·mol-1 by an RBC-Ⅱ type rotating-bomb calorimeter at 298.15 K. Its standard enthalpy of combustion, △cHm(-), and standard enthalpy of formation, △fHm(-), were calculated to be (-17 917.43 ± 8.11) Kj·mol-1 and (-859.95 ±10.12) Kj·mol-1, respectively.

  11. Influence of Software Tool and Methodological Aspects of Total Metabolic Tumor Volume Calculation on Baseline [18F]FDG PET to Predict Survival in Hodgkin Lymphoma.

    Directory of Open Access Journals (Sweden)

    Salim Kanoun

    Full Text Available To investigate the respective influence of software tool and total metabolic tumor volume (TMTV0 calculation method on prognostic stratification of baseline 2-deoxy-2-[18F]fluoro-D-glucose positron emission tomography ([18F]FDG-PET in newly diagnosed Hodgkin lymphoma (HL.59 patients with newly diagnosed HL were retrospectively included. [18F]FDG-PET was performed before any treatment. Four sets of TMTV0 were calculated with Beth Israel (BI software: based on an absolute threshold selecting voxel with standardized uptake value (SUV >2.5 (TMTV02.5, applying a per-lesion threshold of 41% of the SUV max (TMTV041 and using a per-patient adapted threshold based on SUV max of the liver (>125% and >140% of SUV max of the liver background; TMTV0125 and TMTV0140. TMTV041 was also determined with commercial software for comparison of software tools. ROC curves were used to determine the optimal threshold for each TMTV0 to predict treatment failure.Median follow-up was 39 months. There was an excellent correlation between TMTV041 determined with BI and with the commercial software (r = 0.96, p<0.0001. The median TMTV0 value for TMTV041, TMTV02.5, TMTV0125 and TMTV0140 were respectively 160 (used as reference, 210 ([28;154] p = 0.005, 183 ([-4;114] p = 0.06 and 143 ml ([-58;64] p = 0.9. The respective optimal TMTV0 threshold and area under curve (AUC for prediction of progression free survival (PFS were respectively: 313 ml and 0.70, 432 ml and 0.68, 450 ml and 0.68, 330 ml and 0.68. There was no significant difference between ROC curves. High TMTV0 value was predictive of poor PFS in all methodologies: 4-years PFS was 83% vs 42% (p = 0.006 for TMTV02.5, 83% vs 41% (p = 0.003 for TMTV041, 85% vs 40% (p<0.001 for TMTV0125 and 83% vs 42% (p = 0.004 for TMTV0140.In newly diagnosed HL, baseline metabolic tumor volume values were significantly influenced by the choice of the method used for determination of volume. However, no significant differences were found

  12. Cerebrovascular Time Constant in Patients with Head Injury.

    Science.gov (United States)

    Trofimov, Alex; Kalentiev, George; Gribkov, Alexander; Voennov, Oleg; Grigoryeva, Vera

    2016-01-01

    The cerebrovascular time constant (τ) theoretically estimates how fast the cerebral arterial bed is filled by blood volume after a sudden change in arterial blood pressure during one cardiac cycle. The aim of this study was to assess the time constant of the cerebral arterial bed in patients with traumatic brain injury (TBI) with and without intracranial hematomas (IH). We examined 116 patients with severe TBI (mean 35 ± 15 years, 61 men, 55 women). The first group included 58 patients without IH and the second group included 58 patients with epidural (7), subdural (48), and multiple (3) hematomas. Perfusion computed tomography (PCT) was performed 1-12 days after TBI in the first group and 2-8 days after surgical evacuation of the hematoma in the second group. Arteriovenous amplitude of regional cerebral blood volume oscillation was calculated as the difference between arterial and venous blood volume in the "region of interest" of 1 cm(2). Mean arterial pressure was measured and the flow rate of the middle cerebral artery was recorded with transcranial Doppler ultrasound after PCT. The time constant was calculated by the formula modified by Kasprowicz. The τ was shorter (p = 0.05) in both groups 1 and 2 in comparison with normal data. The time constant in group 2 was shorter than in group 1, both on the side of the former hematoma (р = 0.012) and on the contralateral side (р = 0.044). The results indicate failure of autoregulation of cerebral capillary blood flow in severe TBI, which increases in patients with polytrauma and traumatic IH.

  13. 第一性原理研究Pt-Zr系统中化合物的生成焓/体模量与原子体积的线性相关性%Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation

    Institute of Scientific and Technical Information of China (English)

    白雪; 李家好; 戴叶; 柳百新

    2013-01-01

    118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.%通过第一性原理的计算方法,研究118种不同结构的Pt-Zr中间化合物,并选取相关的物理性能,如结构稳定性、晶格常数、生成焓、弹性常数以及体模量等进行计算。根据计算得出的生成焓信息,绘制Pt-Zr系统的基态能量曲线。计算得到的物理相关信息为未来的热力学计算和原子尺度模拟提供基础数据。在选取的 Pt-Zr化合物中,存在两组线性相关关系:生成焓与原子体积成正线性相关,而体模量与原子体积成负线性相关关系。

  14. Comparison of the rate constants for energy transfer in the light-harvesting protein, C-phycocyanin, calculated from Foerster`s theory and experimentally measured by time-resolved fluorescence spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Debreczeny, M.P.

    1994-05-01

    We have measured and assigned rate constants for energy transfer between chromophores in the light-harvesting protein C-phycocyanin (PC), in the monomeric and trimeric aggregation states, isolated from Synechococcus sp. PCC 7002. In order to compare the measured rate constants with those predicted by Fdrster`s theory of inductive resonance in the weak coupling limit, we have experimentally resolved several properties of the three chromophore types ({beta}{sub 155} {alpha}{sub 84}, {beta}{sub 84}) found in PC monomers, including absorption and fluorescence spectra, extinction coefficients, fluorescence quantum yields, and fluorescence lifetimes. The cpcB/C155S mutant, whose PC is missing the {beta}{sub 155} chromophore, was, useful in effecting the resolution of the chromophore properties and in assigning the experimentally observed rate constants for energy transfer to specific pathways.

  15. Study on Benzene Emissions of Unleaded Gasoline in Constant Volume Combustion Bomb%无铅汽油在定容燃烧过程中苯排放的试验研究

    Institute of Scientific and Technical Information of China (English)

    李西秦; 黎苏; 刘冰

    2012-01-01

    Using unleaded gasoline widely in vehicles increases the emission of harmful benzene. In order to know the formative rules of benzene in gasoline combustion process, the 93# gasoline, base stock and appropriate additives are chosen as the test fuel. A series of tests are carried out in the constant volume combustion bomb. The emission of benzene is measured by a gas phase chromatography. The test results show that the benzene in combustion products comes from the incomplete combustion fuel. The free radicals out of cracking fuel may also become benzene in combustion process. Adding ethanol in fuels does not necessarily increase the emission of benzene.%无铅汽油的广泛使用,使得汽车排放物中有害物质苯的数量有所增加.为了解汽油燃烧过程中苯的生成规律,选用93#汽油、基础油和适当比例的添加剂为试验燃料,在定容燃烧弹上进行了一系列试验研究,利用气相色谱仪分析得到苯的排放量.试验结果表明,燃烧产物中的苯源于未完全燃烧的燃油,燃烧过程中裂解出的小分子自由基也会形成苯,在燃料中添加乙醇后,苯的排放量并不一定增加.

  16. The effects of a non-zero cosmological constant on the Veltmann models

    CERN Document Server

    Lingam, Manasvi

    2014-01-01

    The Veltmann models, which include the Plummer and Hernquist models as special cases, are studied in the presence of a cosmological constant. Physically relevant quantities such as the velocity dispersion profiles and the anisotropy parameter are computed through the use of the self-consistent approach. The cutoff radii for these models and the mass contained within this volume are also calculated. It is shown that the inclusion of a cosmological constant leads to many observable quantities such as the surface density, dispersion profiles and the anisotropy parameter becoming increasingly modified. In some scenarios, they are easily distinguished from the case where the cosmological constant is absent, as a result of their non-monotonic behaviour. The effects of neighbouring gravitational systems on the central system are also studied, and compared against the effects arising from the cosmological constant. Consequently, it is suggested that the effects of a cosmological constant can prove to be quite importa...

  17. First Principles Calculation of Elastic Constants of Monoclinic HfO2 Thin Film%单斜相HfO2薄膜弹性常数的第一性原理计算

    Institute of Scientific and Technical Information of China (English)

    蔺玲; 邵淑英; 李静平

    2013-01-01

    用电子束蒸发沉积在K9玻璃基底上镀制HfO2薄膜,沉积温度为200℃,蒸发速率为0.03 nm/s.由X射线衍射谱可知薄膜出现明显结晶,且为单斜相和正交相混合结构,其中单斜相占明显优势.用Jade5软件分析得到单斜相HfO2的晶格常数a,b,c以及晶格矢量a和c之间的夹角β.基于得到的晶格常数建立了单斜相HfO2薄膜的晶体结构模型.同时建立固态单斜相HfO2的晶体结构模型进行对比.通过密度泛函理论(DFT)框架下的平面超软赝势法,采用两种不同的交换关联函数:局域密度近似(LDA)中的CA-PZ和广义梯度近似(GGA)中的质子平衡方程(PBE),计算了薄膜态和固态单斜晶相HfO2的弹性刚度系数矩阵Gij和弹性柔度系数矩阵Sij,Reuss模型、Voigt模型和Hill理论下的体积模量和剪切模量,材料平均杨氏模量和泊松比.此外还计算得到薄膜态和固态单斜晶相HfO2在不同方向上的杨氏模量.%HfO2 films are deposited by electron beam evaporation at a deposition rate of 0.03 nm/s and deposition temperature of 200 ℃ on K9 glass substrates. The films are observed to show a mixed structure of monoclinic and orthorhombic phase through X-ray diffraction and monoclinic phase is of obvious advantages. The structure parameters a, b, c and angel β of monoclinic HfO2 films are obtained using Jade5 software, based on which the crystal structure model is built. While solid crystal monoclinic HfO2 model is built to compare with the thin film one. Elastic stiffness constants of monoclinic HfO2 thin film and solid crystal are investigated using the plane waves ultrasoft pseudopotential technique based on the density functional theory (DFT) under two different exchange correlation functions of local density approximation (LDA) CA-PZ and generalized gradient approximation (GGA) PBE. Reuss, Voigt and Hill theories are used to estimate the bulk, shear and average Young's moduli and Possion ratio for polycrystalline HfO2

  18. 过氧烷基自由基分子内氢迁移反应类速率常数的计算%Calculation of Rate Constants for Intramolecular Hydrogen Migration Reactions of Alkylperoxy Radicals

    Institute of Scientific and Technical Information of China (English)

    李尚俊; 谈宁馨; 姚倩; 李泽荣; 李象远

    2015-01-01

    Intramolecular hydrogen migration in alkylperoxy reactions is one of the most important reaction classes in hydrocarbon combustion at low temperatures. In this study, the kinetic parameters for reactions in this class were calculated using the isodesmic reaction method. The geometries for al the reactants, transition states, and products were optimized at the B3LYP/6-311+G(d,p) level. A criterion based on conservation of the reaction-center geometry of the transition state was proposed for the reaction class, and the intramolecular hydrogen migration reactions studied were divided into four classes, i.e., (1,3), (1,4), (1,5), and (1,n) (n=6, 7, 8) hydrogen migration. The simplest reaction system for each reaction class was defined as the principal reaction;the approximate single-point energies were obtained at the low level of B3LYP/6-311+G(d,p) and accurate single-point energies were obtained at the high level of CBS-QB3. The other reactions in this class were chosen as the target reactions and the approximate single-point energies were obtained at the B3LYP/6-311+G(d,p) level. The energy barriers and rate constants of these target reactions were corrected using the isodesmic reaction method. The results showed that accurate energy barriers and rate constants for the reactions of large molecules can be obtained by a relatively low level method using the isodesmic reaction method. In this study, classification of the basic isodesmic reaction showed the essential features of the reaction classes. The present work provides accurate kinetic parameters for modeling intramolecular hydrogen migration reactions of hydrocarbons at low temperatures.%过氧烷基自由基分子内氢迁移是低温燃烧反应中的一类重要基元反应。本文用等键反应方法计算了该类反应的动力学参数。所有反应物、过渡态、产物的几何结构均在B3LYP/6-311+G(d,p)水平下优化得到。本文提出了用过渡态反应中心几何结构守恒作为反

  19. Frequency Dependence of Attenuation Constant of Dielectric Materials

    Directory of Open Access Journals (Sweden)

    A. S. Zadgaonkar

    1975-01-01

    Full Text Available Different dielectric materials have been studied for frequency dependence of attenuation constant. The sensitive cathode ray oscillograph method has been used to evaluate to the dielectric constant and loss factor, and from these attenuation constants have been calculated. The temperature remaining constant, a regular increase has been observed in attenuation constant, at higher frequencies of electro-magnetic propagating wave.

  20. 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).

  1. Critical survey of stability constants of EDTA complexes critical evaluation of equilibrium constants in solution stability constants of metal complexes

    CERN Document Server

    Anderegg, G

    2013-01-01

    Critical Survey of Stability Constants of EDTA Complexes focuses on the computations, values, and characteristics of stability constants. The book emphasizes that for a critical discussion of experimentally determined stability constants, it is important to consider the precision of the values that manifests the self-consistency of the constant, taking into consideration the random errors. The publication reviews the stability constants of metal complexes. The numerical calculations affirm the reactions and transformations of metal ions when exposed to varying conditions. The text also present

  2. Ion exchange equilibrium constants

    CERN Document Server

    Marcus, Y

    2013-01-01

    Ion Exchange Equilibrium Constants focuses on the test-compilation of equilibrium constants for ion exchange reactions. The book first underscores the scope of the compilation, equilibrium constants, symbols used, and arrangement of the table. The manuscript then presents the table of equilibrium constants, including polystyrene sulfonate cation exchanger, polyacrylate cation exchanger, polymethacrylate cation exchanger, polysterene phosphate cation exchanger, and zirconium phosphate cation exchanger. The text highlights zirconium oxide anion exchanger, zeolite type 13Y cation exchanger, and

  3. Calculations of the interatomic force constants of argon crystal from its thermal properties%由热学性质获取氩晶体原子间各阶力常数

    Institute of Scientific and Technical Information of China (English)

    黄建平; 胡诗一

    2014-01-01

    本文基于晶格动力学和量子力学微扰理论推导了氩晶体的热膨胀系数和比热与原子间相互作用的各阶力常数之间的关系公式,在此基础上根据热膨胀系数和比热的数据计算了氩晶体内的原子间相互作用的各阶力常数,并根据这些力常数绘制了原子间相互作用势能曲线,经比对发现该势能曲线与Morse势能曲线能较好吻合,这表明,本文提出的从热膨胀系数和比热获取各阶力常数的方法是正确的。%The formulas to describe thermal expansion coefficient and heat capacity of argon crystal in terms of interatomic force constants are derived based on the lattice dynamics and perturbation theory of quantum mechan-ics, and then the interatomic force constants are obtained from thermal expansion coefficients and heat capacities of argon crystal with these formulas.Finally the interatomic potential energy curve is plotted based on these force constants.It is found that this potential energy curve coincides with the Morse potential energy curve well, this means that the method of obtaining the interatomic force constants of argon crystal from thermal properties is cor-rect.

  4. An Experimental System of Constant Volume Combustion Bomb for Dual-fuel of Diesel/Methanol%一种研究柴油甲醇双燃料的定容燃烧弹试验装置

    Institute of Scientific and Technical Information of China (English)

    姚春德; 代乾; 许汉君; 杨广峰

    2012-01-01

    An experimental system of constant volume combustion bomb was designed and developed,which was carried out for the fundamental research of combustion characteristics of diesel in premixed air/methanol mixtures atmosphere.The distribution,function and characteristics of the sub-system of the experimental equipment were introduced.The experimental results show that the existence of methanol in the mixture can suppress ignition of diesel fuel.As the increase of the methanol concentration in the mixture,the flame of the combustion becomes dim and consequently the formation of soot are inhibited.Comparing with the combustion of diesel in the pure air atmosphere the ignition delay of diesel fuel is postponed and the lift-off length of diesel fuel flame is extended and the variation of lift-off length is strengthened in the premixed methanol ambient.%设计并研制了一种定容燃烧弹试验装置,用于对柴油在甲醇/空气预混均质混合气中燃烧特性的基础研究。介绍了该试验装置的各子系统的原理、结构及特点。定容燃烧弹试验结果表明:甲醇抑制了柴油的着火燃烧,随着甲醇/空气混合气浓度的增大,燃烧火焰变暗,碳烟生成受到抑制。与空气热氛围相比,甲醇/空气混合气氛围延长了柴油的滞燃期,加长了火焰的浮起长度。火焰稳定后,甲醇氛围中火焰的浮起长度随时间的变化比在纯空气氛围中大。

  5. Cosmological Constant, Fine Structure Constant and Beyond

    CERN Document Server

    Wei, Hao; Li, Hong-Yu; Xue, Dong-Ze

    2016-01-01

    In this work, we consider the cosmological constant model $\\Lambda\\propto\\alpha^{-6}$, which is well motivated from three independent approaches. As is well known, the evidence of varying fine structure constant $\\alpha$ was found in 1998. If $\\Lambda\\propto\\alpha^{-6}$ is right, it means that the cosmological constant $\\Lambda$ should be also varying. In this work, we try to develop a suitable framework to model this varying cosmological constant $\\Lambda\\propto\\alpha^{-6}$, in which we view it from an interacting vacuum energy perspective. We propose two types of models to describe the evolutions of $\\Lambda$ and $\\alpha$. Then, we consider the observational constraints on these models, by using the 293 $\\Delta\\alpha/\\alpha$ data from the absorption systems in the spectra of distant quasars, and the data of type Ia supernovae (SNIa), cosmic microwave background (CMB), baryon acoustic oscillation (BAO). We find that the model parameters can be tightly constrained to the narrow ranges of ${\\cal O}(10^{-5})$ t...

  6. Equilibrium morphologies and effective spring constants of capillary bridges.

    Science.gov (United States)

    Kusumaatmaja, Halim; Lipowsky, Reinhard

    2010-12-21

    We theoretically study the behavior of a liquid bridge formed between a pair of rigid and parallel plates. The plates are smooth, they may either be homogeneous or decorated by circular patches of more hydrophilic domains, and they are generally not identical. We calculate the mechanical equilibrium distance of the liquid bridge as a function of liquid volume, contact angle, and radius of the chemical domain. We show that a liquid bridge can be an equilibrium configuration as long as the sum of the contact angles at the two walls is larger than 180°. When comparisons are possible, our results agree well with recent analytical and molecular dynamics simulation results. We also derive the effective spring constant of the liquid bridge as it is perturbed from its equilibrium distance. The spring constant diverges when the sum of the contact angles is 180° and is finite otherwise. The value of the spring constant decreases with increasing contact angle and volume, and the rate at which it decreases depends strongly on the properties of the two plates.

  7. Insurance Calculation of Bankruptcy Probability of Constant Interest Rate Model under Dependent Negative%负相依下带常数利率模型的破产概率的保险计算

    Institute of Scientific and Technical Information of China (English)

    李明倩

    2014-01-01

    本文研究了负相依索赔条件下带常数利率的风险模型在随机区间上的破产问题,最终得到了该模型破产概率的渐进表达式。%This paper studies the risk model under conditions of constant interest rates negatively correlated claims in the bankruptcy issue random intervals, and finally get the asymptotic expression of the model the probability of bankruptcy.

  8. Chiral Corrections to Vector Meson Decay Constants

    CERN Document Server

    Bijnens, J; Talavera, P; Bijnens, Johan; Gosdzinsky, Peter; Talavera, Pere

    1998-01-01

    We calculate the leading quark mass corrections of order $m_q\\log(m_q)$, $m_q$ and $m_q^{3/2}$ to the vector meson decay constants within Heavy Vector Meson Chiral Perturbation Theory. We discuss the issue of electromagnetic gauge invariance and the heavy mass expansion. Reasonably good fits to the observed decay constants are obtained.

  9. Polar Mohr diagram method and its application in calculating the shear displacements of general shear zones with volume loss--With the Sangshuyuanzi ductile shear zone as an example

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The main problem,in determining the shear displacement of a general shear zone with volume change using the available formula,is that it is hard to know the initial angle between the planes (or lines) in the plane of shear.A planar deformation analysis of this kind of ductile shear zone is carried out with the polar Mohr diagram.If the volume change is induced by homogeneous contraction in the Z direction of the shear zone,there are sufficient conditions for constructing a polar Mohr diagram regardless of sequence of the simple shear and volume change.Therefore,the angle between a line and the shear direction before and after the deformation can be measured.Making use of these lines the shear strain and the volume change can be calculated and the shear displacement can be determined.

  10. Polar Mohr diagram method and its application in calculating the shear displacements of general shear zones with volume loss——With the Sangshuyuanzi ductile shear zone as an example

    Institute of Scientific and Technical Information of China (English)

    李海; 郭召杰; 刘瑞洵; 刘树文; 张志诚

    2000-01-01

    The main problem, in determining the shear displacement of a general shear zone with volume change using the available formula, is that it is hard to know the initial angle between the planes (or lines) in the plane of shear. A planar deformation analysis of this kind of ductile shear zone is carried out with the polar Mohr diagram. If the volume change is induced by homogeneous contraction in the Z direction of the shear zone, there are sufficient conditions for constructing a polar Mohr diagram regardless of sequence of the simple shear and volume change. Therefore, the angle between a line and the shear direction before and after the deformation can be measured. Making use of these lines the shear strain and the volume change can be calculated and the shear displacement can be determined.

  11. Elastic Constants of Superconducting MgB2 from Molecular Dynamics Simulations with Shell Model

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB2 are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.

  12. Renormalization Constants of Quark Operators for the Non-Perturbatively Improved Wilson Action

    CERN Document Server

    Becirevic, D; Lubicz, V; Martinelli, G; Papinutto, Mauro; Reyes, J

    2004-01-01

    We present the results of an extensive lattice calculation of the renormalization constants of bilinear and four-quark operators for the non-perturbatively O(a)-improved Wilson action. The results are obtained in the quenched approximation at four values of the lattice coupling by using the non-perturbative RI/MOM renormalization method. Several sources of systematic uncertainties, including discretization errors and final volume effects, are examined. The contribution of the Goldstone pole, which in some cases may affect the extrapolation of the renormalization constants to the chiral limit, is non-perturbatively subtracted. The scale independent renormalization constants of bilinear quark operators have been also computed by using the lattice chiral Ward identities approach and compared with those obtained with the RI-MOM method. For those renormalization constants the non-perturbative estimates of which have been already presented in the literature we find an agreement which is typically at the level of 1%...

  13. Generalized Pickands constants

    NARCIS (Netherlands)

    Debicki, K.G.

    2001-01-01

    Pickands constants play an important role in the exact asymptotic of extreme values for Gaussian stochastic processes. By the {it generalized Pickands constant ${cal H_{eta$ we mean the limit begin{eqnarray* {cal H_{eta= lim_{T to inftyfrac{ {cal H_{eta(T){T, end{eqnarray* where ${cal H_{eta(T)= Exp

  14. Varying Fine-Structure Constant and the Cosmological Constant Problem

    CERN Document Server

    Fujii, Y

    2003-01-01

    We start with a brief account of the latest analysis of the Oklo phenomenon providing the still most stringent constraint on time-variability of the fine- structure constant $\\alpha$. Comparing this with the recent result from the measurement of distant QSO's appears to indicate a non-uniform time-dependence, which we argue to be related to another recent finding of the accelerating universe. This view is implemented in terms of the scalar-tensor theory, applied specifically to the small but nonzero cosmological constant. Our detailed calculation shows that these two phenomena can be understood in terms of a common origin, a particular behavior of the scalar field, dilaton. We also sketch how this theoretical approach makes it appropriate to revisit non- Newtonian gravity featuring small violation of Weak Equivalence Principle at medium distances.

  15. Varying Fine-Structure Constant and the Cosmological Constant Problem

    Science.gov (United States)

    Fujii, Yasunori

    We start with a brief account of the latest analysis of the Oklo phenomenon providing the still most stringent constraint on time variability of the fine-structure constant α. Comparing this with the recent result from the measurement of distant QSO's appears to indicate a non-uniform time-dependence, which we argue to be related to another recent finding of the accelerating universe. This view is implemented in terms of the scalar-tensor theory, applied specifically to the small but nonzero cosmological constant. Our detailed calculation shows that these two phenomena can be understood in terms of a common origin, a particular behavior of the scalar field, dilaton. We also sketch how this theoretical approach makes it appropriate to revisit non-Newtonian gravity featuring small violation of Weak Equivalence Principle at medium distances.

  16. FORCED VOLUME MAGNETOSTRICTION IN AMORPHOUS Co-Si-B ALLOYS

    OpenAIRE

    Baczewski, L.

    1985-01-01

    The room temperature forced volume magnetostriction constant σω/σH was calculated from the field dependence of saturation magnetostriction for the magnetic field parallel and perpendicular to the length of ribbons. Compositional dependences of forced volume magnetostriction - both as a function of Co and Si content - were determined. On the basis of the thermodynamical relations the pressure dependence of Curie temperature for the studied alloys from σω/σH measurements was derived.

  17. Main effects and interactions of cerebral hemispheres, gender, and age in the calculation of volumes and asymmetries of selected structures of episodic memory

    OpenAIRE

    Ramirez-Carmona, Rocio; Garcia-Lazaro, Haydee Guadalupe; Dominguez-Corrales, Brenda; Aguilar-Castañeda, Erika; Roldan-Valadez, Ernesto

    2017-01-01

    The aim of this study was to clarify the influence of anatomical (cerebral hemisphere) and demographic (age and gender) variables on the gray matter (GM) volumes and volumetric asymmetry indices (VAIs) of selected structures involved in episodic memory.

  18. Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies on 4d transition metals.

    Science.gov (United States)

    Nguyen Lan, Tran; Kurashige, Yuki; Yanai, Takeshi

    2015-01-13

    We have developed a new computational scheme for high-accuracy prediction of the isotropic hyperfine coupling constant (HFCC) of heavy molecules, accounting for the high-level electron correlation effects, as well as the scalar-relativistic effects. For electron correlation, we employed the ab initio density matrix renormalization group (DMRG) method in conjunction with a complete active space model. The orbital-optimization procedure was employed to obtain the optimized orbitals required for accurately determining the isotropic HFCC. For the scalar-relativistic effects, we initially derived and implemented the Douglas-Kroll-Hess (DKH) hyperfine coupling operators up to the third order (DKH3) by using the direct transformation scheme. A set of 4d transition-metal radicals consisting of Ag atom, PdH, and RhH2 were chosen as test cases. Good agreement between the isotropic HFCC values obtained from DMRG/DKH3 and experiment was archived. Because there are no available gas-phase values for PdH and RhH2 radicals in the literature, the results from the present high-level theory may serve as benchmark data.

  19. 步进驱动器高压恒流过程与参数计算%High-Voltage Constant-Current Process and Parameter Calculation for Stepper Motor Drives

    Institute of Scientific and Technical Information of China (English)

    张文明

    2011-01-01

    To solve the problem of torque decrease at low or high speed,a new three-phase hybrid stepper motor drive was developed. All the hardware circuit and software program of the drive were presented. With the new device,the hardware circuit parameters,critical data and software design were analyzed in detail. Meanwhile a comprehesive explanation of the PLC,logic control,constant cruuent control,high voltage drive,current sampling,over current protection and power supply ciruit was put forward, which is of a certain reference value.%针对步进电动机在低速和高速转矩下降的问题,开发出一种新型三相混合式步进电动机驱动器.给出驱动器全部硬件电路和软件程序,结合新器件应用,对硬件电路参数、关键数据、软件设计进行详实分析,全面剖析了单片机、逻辑控制、恒流控制、高压驱动、电流采样、过压保护、供电电源电路等,具有一定参考价值.

  20. [Changes in the morphology of the normal left ventricle during the phases of isovolumic contraction and relaxation. Consequences on the calculation of the volume and cardiac output by cineangiocardiographic methods].

    Science.gov (United States)

    Nitenberg, A; Geschwind, H; Herreman, F

    1976-04-01

    It is well known that the left ventricular volume, as measured by the cineangiographic method, decreases during the phase of isometric contraction. What is more, the cardiac index and the ejection fraction measured by this method are definitely larger than those derived from dilution methods. These discrepancies can be explained by movements of the mitral valve during the phases of isometric contraction and relaxation. The systolic ejection volume (SEV) was measured by three different methods: 1. End-diastolic volume (EDV) -end-systolic volume (ESV) ; 2. EDV - pre-filling volume (PFV) ; 3. Pre-ejection volume (PEV) - ESV. It has emerged that the results given by the methods (2) and (3) correspond closely, and differ significantly from those given by method (1); they are also close to those obtained by the dilution method. This difference seems to arise from the fact that the movements of the mitral valve during the phase of isometric relaxation are diametrically opposite to those which occur during isometric contraction; thus, when the values EDV-ESV are used in the calculation of SEV, an overestimate is made because the mitral valve is not to be found in the same position within the ventricular cavity for both values.

  1. Time constant of the cerebral arterial bed.

    Science.gov (United States)

    Kasprowicz, Magdalena; Diedler, Jennifer; Reinhard, Matthias; Carrera, Emmanuel; Smielewski, Peter; Budohoski, Karol P; Sorrentino, Enrico; Haubrich, Christina; Kirkpatrick, Peter J; Pickard, John D; Czosnyka, Marek

    2012-01-01

    We have defined a novel cerebral hemodynamic index, a time constant of the cerebral arterial bed (τ), the product of arterial compliance (C(a)) and cerebrovascular resistance (CVR). C(a) and CVR were calculated based on the relationship between pulsatile arterial blood pressure (ABP) and transcranial Doppler cerebral blood flow velocity. This new parameter theoretically estimates how fast the cerebral arterial bed is filled by blood volume after a sudden change in ABP during one cardiac cycle. We have explored this concept in 11 volunteers and in 25 patients with severe stenosis of the internal carotid artery (ICA). An additional group of 15 subjects with non-vascular dementia was studied to assess potential age dependency of τ. The τ was shorter (p = 0.011) in ICA stenosis, both unilateral (τ = 0.18 ± 0.04 s) and bilateral (τ = 0.16 ± 0.03 s), than in controls (τ = 0.22 ± 0.0 s). The τ correlated with the degree of stenosis (R = -0.62, p = 0.001). In controls, τ was independent of age. Further study during cerebrovascular reactivity tests is needed to establish the usefulness of τ for quantitative estimation of haemodynamics in cerebrovascular disease.

  2. Variation of fundamental constants: theory

    Science.gov (United States)

    Flambaum, Victor

    2008-05-01

    Theories unifying gravity with other interactions suggest temporal and spatial variation of the fundamental ``constants'' in expanding Universe. There are some hints for the variation of different fundamental constants in quasar absorption spectra and Big Bang nucleosynthesis data. A large number of publications (including atomic clocks) report limits on the variations. We want to study the variation of the main dimensionless parameters of the Standard Model: 1. Fine structure constant alpha (combination of speed of light, electron charge and Plank constant). 2. Ratio of the strong interaction scale (LambdaQCD) to a fundamental mass like electron mass or quark mass which are proportional to Higgs vacuum expectation value. The proton mass is propotional to LambdaQCD, therefore, the proton-to-electron mass ratio comes into this second category. We performed necessary atomic, nuclear and QCD calculations needed to study variation of the fundamental constants using the Big Bang Nucleosynthsis, quasar spectra, Oklo natural nuclear reactor and atomic clock data. The relative effects of the variation may be enhanced in transitions between narrow close levels in atoms, molecules and nuclei. If one will study an enhanced effect, the relative value of systematic effects (which are not enhanced) may be much smaller. Note also that the absolute magnitude of the variation effects in nuclei (e.g. in very narrow 7 eV transition in 229Th) may be 5 orders of magnitude larger than in atoms. A different possibility of enhancement comes from the inversion transitions in molecules where splitting between the levels is due to the quantum tunneling amplitude which has strong, exponential dependence on the electron to proton mass ratio. Our study of NH3 quasar spectra has already given the best limit on the variation of electron to proton mass ratio.

  3. Cálculo do volume de sangue necessário para a correção da anemia fetal em gestantes isoimunizadas Blood volume calculation required for the correction of fetal anemia in pregnant women with alloimmunization

    Directory of Open Access Journals (Sweden)

    Mônica Deolindo Santiago

    2008-04-01

    Full Text Available OBJETIVO: obter uma equação capaz de estimar o volume de concentrado de hemácias a ser infundido para correção da anemia em fetos de gestantes portadoras de isoimunização pelo fator Rh, baseado em parâmetros alcançados durante a cordocentese prévia à transfusão intra-uterina. MÉTODOS: em estudo transversal, foram analisadas 89 transfusões intra-uterinas para correção de anemia em 48 fetos acompanhados no Centro de Medicina Fetal do Hospital das Clínicas da Universidade Federal de Minas Gerais. A idade gestacional mediana, no momento da cordocentese, foi de 29 semanas e a média de procedimentos por feto foi de 2,1. A hemoglobina fetal foi dosada antes e após a cordocentese, sendo verificado o volume de concentrado de hemácias transfundido. Para determinação de uma fórmula para estimar o volume sanguíneo necessário para correção da anemia fetal, tomou-se como base o volume necessário para elevar em 1 g% a hemoglobina fetal (diferença entre a concentração de hemoglobina final e a inicial, dividida pelo volume transfundido e o volume de quanto seria necessário para se atingir 14 g%, em análise de regressão múltipla. RESULTADOS: a concentração da hemoglobina pré-transfusional variou entre 2,3 e 15,7 g%. A prevalência de anemia fetal (HbPURPOSE: to obtain an equation to estimate the volume of red blood cells concentrate to be infused to correct anemia in fetuses of pregnant women with Rh factor isoimmunization, based in parameters obtained along the cordocentesis previous to intrauterine transfusion. METHODS: a transversal study analyzing 89 intrauterine transfusions to correct anemia in 48 fetuses followed-up in the Centro de Medicina Fetal do Hospital das Clínicas da Universidade de Minas Gerais. The median gestational age at the cordocentesis was 29 weeks and the average number of procedures was 2.1. Fetal hemoglobin was assayed before and after cordocentesis, leading to the volume of transfused red blood

  4. Elastic constants and Debye temperature of wz-AlN and wz-GaN semiconductors under high pressure from first-principles

    Indian Academy of Sciences (India)

    B P Pandey; V Kumar; Eduardo Menendez Proupin

    2014-09-01

    First-principles calculations were performed to study the elastic stiffness constants ($C_{ij}$) and Debye temperature ($_D$) of wurzite (wz) AlN and GaN binary semiconductors at high pressure. The lattice constants were calculated from the optimized structure of these materials. The band gaps were calculated at point using local density approximation (LDA) approach. The unit cell volume, lattice parameters, /, internal parameter (), elastic constant ($C_{ij}$), Debye temperature ($_D$), Hubbard parameter () and band gap ($E_g$) were studied under different pressures. The bulk modulus ($B_0$), reduced bulk modulus ($B'_0$) and Poisson ratio ($\\vee$) were also calculated. The calculated values of these parameters are in fair agreement with the available experimental and reported values.

  5. Calculation of absorbed doses in sphere volumes around the Mammosite using the Monte Carlo simulation code MCNPX; Calculo de dosis absorbida en volumenes esfericos alrededor del Mammosite utilizando el codigo de simulacion Monte Carlo MCNPX

    Energy Technology Data Exchange (ETDEWEB)

    Rojas C, E. L. [ININ, Carretera Mexico-Toluca s/n, Ocoyoacac 52750, Estado de Mexico (Mexico)

    2008-07-01

    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)

  6. Variation of Fundamental Constants

    Science.gov (United States)

    Flambaum, V. V.

    2006-11-01

    Theories unifying gravity with other interactions suggest temporal and spatial variation of the fundamental ``constants'' in expanding Universe. The spatial variation can explain a fine tuning of the fundamental constants which allows humans (and any life) to appear. We appeared in the area of the Universe where the values of the fundamental constants are consistent with our existence. We present a review of recent works devoted to the variation of the fine structure constant α, strong interaction and fundamental masses. There are some hints for the variation in quasar absorption spectra. Big Bang nucleosynthesis, and Oklo natural nuclear reactor data. A very promising method to search for the variation of the fundamental constants consists in comparison of different atomic clocks. Huge enhancement of the variation effects happens in transition between accidentally degenerate atomic and molecular energy levels. A new idea is to build a ``nuclear'' clock based on the ultraviolet transition between very low excited state and ground state in Thorium nucleus. This may allow to improve sensitivity to the variation up to 10 orders of magnitude! Huge enhancement of the variation effects is also possible in cold atomic and molecular collisions near Feshbach resonance.

  7. Computer-assisted venous thrombosis volume quantification.

    Science.gov (United States)

    Puentes, John; Dhibi, Mounir; Bressollette, Luc; Guias, Bruno; Solaiman, Basel

    2009-03-01

    Venous thrombosis (VT) volume assessment, by verifying its risk of progression when anticoagulant or thrombolytic therapies are prescribed, is often necessary to screen life-threatening complications. Commonly, VT volume estimation is done by manual delineation of few contours in the ultrasound (US) image sequence, assuming that the VT has a regular shape and constant radius, thus producing significant errors. This paper presents and evaluates a comprehensive functional approach based on the combination of robust anisotropic diffusion and deformable contours to calculate VT volume in a more accurate manner when applied to freehand 2-D US image sequences. Robust anisotropic filtering reduces image speckle noise without generating incoherent edge discontinuities. Prior knowledge of the VT shape allows initializing the deformable contour, which is then guided by the noise-filtering outcome. Segmented contours are subsequently used to calculate VT volume. The proposed approach is integrated into a system prototype compatible with existing clinical US machines that additionally tracks the acquired images 3-D position and provides a dense Delaunay triangulation required for volume calculation. A predefined robust anisotropic diffusion and deformable contour parameter set enhances the system usability. Experimental results pertinence is assessed by comparison with manual and tetrahedron-based volume computations, using images acquired by two medical experts of eight plastic phantoms and eight in vitro VTs, whose independently measured volume is the reference ground truth. Results show a mean difference between 16 and 35 mm(3) for volumes that vary from 655 to 2826 mm(3). Two in vivo VT volumes are also calculated to illustrate how this approach could be applied in clinical conditions when the real value is unknown. Comparative results for the two experts differ from 1.2% to 10.08% of the smallest estimated value when the image acquisition cadences are similar.

  8. Elastic constants of calcite

    Science.gov (United States)

    Peselnick, L.; Robie, R.A.

    1962-01-01

    The recent measurements of the elastic constants of calcite by Reddy and Subrahmanyam (1960) disagree with the values obtained independently by Voigt (1910) and Bhimasenachar (1945). The present authors, using an ultrasonic pulse technique at 3 Mc and 25??C, determined the elastic constants of calcite using the exact equations governing the wave velocities in the single crystal. The results are C11=13.7, C33=8.11, C44=3.50, C12=4.82, C13=5.68, and C14=-2.00, in units of 1011 dyncm2. Independent checks of several of the elastic constants were made employing other directions and polarizations of the wave velocities. With the exception of C13, these values substantially agree with the data of Voigt and Bhimasenachar. ?? 1962 The American Institute of Physics.

  9. The aliquot constant

    CERN Document Server

    Bosma, Wieb

    2009-01-01

    The average value of log s(n)/n taken over the first N even integers is shown to converge to a constant lambda when N tends to infinity; moreover, the value of this constant is approximated and proven to be less than 0. Here s(n) sums the divisors of n less than n. Thus the geometric mean of s(n)/n, the growth factor of the function s, in the long run tends to be less than 1. This could be interpreted as probabilistic evidence that aliquot sequences tend to remain bounded.

  10. Compassion is a constant.

    Science.gov (United States)

    Scott, Tricia

    2015-11-01

    Compassion is a powerful word that describes an intense feeling of commiseration and a desire to help those struck by misfortune. Most people know intuitively how and when to offer compassion to relieve another person's suffering. In health care, compassion is a constant; it cannot be rationed because emergency nurses have limited time or resources to manage increasing demands.

  11. Impact of the Implementation of ESA 2010 on Volume Measurement

    Directory of Open Access Journals (Sweden)

    Petr Musil

    2016-06-01

    Full Text Available Volume indices are connected with statistical deflation that means recalculation of macro-aggregates to constant prices. Price calculations have to follow changes in definition or delineation of macro-aggregates. New standards of National Accounts (SNA 2008, ESA 2010 respectively bring many changes that should be taken into account in volume measures. The aim of this paper is to present new methods of deflation that respekt updated definitions and principles. Concept of foreign trade has been changed significantly as globalization is going faster and faster. Re-export and merchanting have become more important especially in small open economies such as the Czech Republic. This phenomenon should be reflected in constant prices calculations. Changes in methodology have also affected volume indices.

  12. 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....

  13. Variation of fundamental constants

    CERN Document Server

    Flambaum, V V

    2006-01-01

    We present a review of recent works devoted to the variation of the fine structure constant alpha, strong interaction and fundamental masses. There are some hints for the variation in quasar absorption spectra, Big Bang nucleosynthesis, and Oklo natural nuclear reactor data. A very promising method to search for the variation of the fundamental constants consists in comparison of different atomic clocks. Huge enhancement of the variation effects happens in transition between accidentally degenerate atomic and molecular energy levels. A new idea is to build a ``nuclear'' clock based on the ultraviolet transition between very low excited state and ground state in Thorium nucleus. This may allow to improve sensitivity to the variation up to 10 orders of magnitude! Huge enhancement of the variation effects is also possible in cold atomic and molecular collisions near Feschbach resonance.

  14. Constant-pressure Blowers

    Science.gov (United States)

    Sorensen, E

    1940-01-01

    The conventional axial blowers operate on the high-pressure principle. One drawback of this type of blower is the relatively low pressure head, which one attempts to overcome with axial blowers producing very high pressure at a given circumferential speed. The Schicht constant-pressure blower affords pressure ratios considerably higher than those of axial blowers of conventional design with approximately the same efficiency.

  15. String Scale Cosmological Constant

    OpenAIRE

    Chalmers, Gordon

    2006-01-01

    The cosmological constant is an unexplained until now phenomena of nature that requires an explanation through string effects. The apparent discrepancy between theory and experiment is enourmous and has already been explained several times by the author including mechanisms. In this work the string theory theory of abolished string modes is documented and given perturbatively to all loop orders. The holographic underpinning is also exposed. The matching with the data of the LIGO and D0 experi...

  16. The Hubble Constant.

    Science.gov (United States)

    Jackson, Neal

    2015-01-01

    I review the current state of determinations of the Hubble constant, which gives the length scale of the Universe by relating the expansion velocity of objects to their distance. There are two broad categories of measurements. The first uses individual astrophysical objects which have some property that allows their intrinsic luminosity or size to be determined, or allows the determination of their distance by geometric means. The second category comprises the use of all-sky cosmic microwave background, or correlations between large samples of galaxies, to determine information about the geometry of the Universe and hence the Hubble constant, typically in a combination with other cosmological parameters. Many, but not all, object-based measurements give H0 values of around 72-74 km s(-1) Mpc(-1), with typical errors of 2-3 km s(-1) Mpc(-1). This is in mild discrepancy with CMB-based measurements, in particular those from the Planck satellite, which give values of 67-68 km s(-1) Mpc(-1) and typical errors of 1-2 km s(-1) Mpc(-1). The size of the remaining systematics indicate that accuracy rather than precision is the remaining problem in a good determination of the Hubble constant. Whether a discrepancy exists, and whether new physics is needed to resolve it, depends on details of the systematics of the object-based methods, and also on the assumptions about other cosmological parameters and which datasets are combined in the case of the all-sky methods.

  17. 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...

  18. New Quasar Studies Keep Fundamental Physical Constant Constant

    Science.gov (United States)

    2004-03-01

    fundamental constant at play here, alpha. However, the observed distribution of the elements is consistent with calculations assuming that the value of alpha at that time was precisely the same as the value today. Over the 2 billion years, the change of alpha has therefore to be smaller than about 2 parts per 100 millions. If present at all, this is a rather small change indeed. But what about changes much earlier in the history of the Universe? To measure this we must find means to probe still further into the past. And this is where astronomy can help. Because, even though astronomers can't generally do experiments, the Universe itself is a huge atomic physics laboratory. By studying very remote objects, astronomers can look back over a long time span. In this way it becomes possible to test the values of the physical constants when the Universe had only 25% of is present age, that is, about 10,000 million years ago. Very far beacons To do so, astronomers rely on spectroscopy - the measurement of the properties of light emitted or absorbed by matter. When the light from a flame is observed through a prism, a rainbow is visible. When sprinkling salt on the flame, distinct yellow lines are superimposed on the usual colours of the rainbow, so-called emission lines. Putting a gas cell between the flame and the prism, one sees however dark lines onto the rainbow: these are absorption lines. The wavelength of these emission and absorption lines is directly related to the energy levels of the atoms in the salt or in the gas. Spectroscopy thus allows us to study atomic structure. The fine structure of atoms can be observed spectroscopically as the splitting of certain energy levels in those atoms. So if alpha were to change over time, the emission and absorption spectra of these atoms would change as well. One way to look for any changes in the value of alpha over the history of the Universe is therefore to measure the spectra of distant quasars, and compare the wavelengths of

  19. 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...

  20. Kepler's Constant and WDS Orbit

    CERN Document Server

    Siregar, S

    2012-01-01

    The aim of this work are to find a Kepler's constant by using polynomial regression of the angular separation \\rho = \\rho(t) and the position angle \\theta = \\theta(t). The Kepler's constant obtained is used to derive the element of orbit. As a case study the angular separation and the position angle of the WDS 00063 +5826 and the WDS 04403-5857 were investigated. For calculating the element of orbit the Thiele-Innes van den Bos method is used. The rough data of the angular separation \\rho(t) and the position angle \\theta(t) are taken from the US Naval Observatory, Washington. This work also presents the masses and absolute bolometric magnitudes of each star.These stars include into the main-sequence stars with the spectral class G5V for WDS04403-5857and the type of spectrum G3V for WDS 00063+5826. The life time of the primary star and the secondary star of WDS 04403-5857 nearly equal to 20 Gyr. The life time of the primary star and the secondary star of WDS 00063+5826 are 20 Gyr and 19 Gyr, respectively.

  1. Neutronics Benchmarks for the Utilization of Mixed-Oxide Fuel: Joint U.S./Russian Progress Report for Fiscal Year 1997 Volume 2-Calculations Performed in the United States

    Energy Technology Data Exchange (ETDEWEB)

    Primm III, RT

    2002-05-29

    This volume of the progress report provides documentation of reactor physics and criticality safety studies conducted in the US during fiscal year 1997 and sponsored by the Fissile Materials Disposition Program of the US Department of Energy. Descriptions of computational and experimental benchmarks for the verification and validation of computer programs for neutron physics analyses are included. All benchmarks include either plutonium, uranium, or mixed uranium and plutonium fuels. Calculated physics parameters are reported for all of the computational benchmarks and for those experimental benchmarks that the US and Russia mutually agreed in November 1996 were applicable to mixed-oxide fuel cycles for light-water reactors.

  2. The Hubble Constant

    Directory of Open Access Journals (Sweden)

    Neal Jackson

    2015-09-01

    Full Text Available I review the current state of determinations of the Hubble constant, which gives the length scale of the Universe by relating the expansion velocity of objects to their distance. There are two broad categories of measurements. The first uses individual astrophysical objects which have some property that allows their intrinsic luminosity or size to be determined, or allows the determination of their distance by geometric means. The second category comprises the use of all-sky cosmic microwave background, or correlations between large samples of galaxies, to determine information about the geometry of the Universe and hence the Hubble constant, typically in a combination with other cosmological parameters. Many, but not all, object-based measurements give H_0 values of around 72–74 km s^–1 Mpc^–1, with typical errors of 2–3 km s^–1 Mpc^–1. This is in mild discrepancy with CMB-based measurements, in particular those from the Planck satellite, which give values of 67–68 km s^–1 Mpc^–1 and typical errors of 1–2 km s^–1 Mpc^–1. The size of the remaining systematics indicate that accuracy rather than precision is the remaining problem in a good determination of the Hubble constant. Whether a discrepancy exists, and whether new physics is needed to resolve it, depends on details of the systematics of the object-based methods, and also on the assumptions about other cosmological parameters and which datasets are combined in the case of the all-sky methods.

  3. Ab initio calculation of the dynamical properties of PPP and PPV

    OpenAIRE

    2006-01-01

    In this work, we have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P21/c symmetry). Our results are in good agreement with the available experimental data. Also, we have calculated the temperature dependence of their specific heats at constant volume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable in the Pnnm structure than in the Pbam one.

  4. Monte Carlo simulations incorporating Mie calculations of light transport in tissue phantoms: Examination of photon sampling volumes for endoscopically compatible fiber optic probes

    Energy Technology Data Exchange (ETDEWEB)

    Mourant, J.R.; Hielscher, A.H.; Bigio, I.J.

    1996-04-01

    Details of the interaction of photons with tissue phantoms are elucidated using Monte Carlo simulations. In particular, photon sampling volumes and photon pathlengths are determined for a variety of scattering and absorption parameters. The Monte Carlo simulations are specifically designed to model light delivery and collection geometries relevant to clinical applications of optical biopsy techniques. The Monte Carlo simulations assume that light is delivered and collected by two, nearly-adjacent optical fibers and take into account the numerical aperture of the fibers as well as reflectance and refraction at interfaces between different media. To determine the validity of the Monte Carlo simulations for modeling the interactions between the photons and the tissue phantom in these geometries, the simulations were compared to measurements of aqueous suspensions of polystyrene microspheres in the wavelength range 450-750 nm.

  5. The ideal Kolmogorov inertial range and constant

    Science.gov (United States)

    Zhou, YE

    1993-01-01

    The energy transfer statistics measured in numerically simulated flows are found to be nearly self-similar for wavenumbers in the inertial range. Using the measured self-similar form, an 'ideal' energy transfer function and the corresponding energy flux rate were deduced. From this flux rate, the Kolmogorov constant was calculated to be 1.5, in excellent agreement with experiments.

  6. Hypersonic Experimental and Computational Capability, Improvement and Validation. Volume 2. (l’Hypersonique experimentale et de calcul - capacite, ameliorafion et validation)

    Science.gov (United States)

    1998-12-01

    providing reliable information on real-gas properties via first-principles quantum mechanical calculations on collision cross sections of electronic...ESPAGNE INTA (AGARD Publications) Carretera de Torrejön a Ajalvir, Pk.4 28850 Torrejön de Ardoz - Madrid ETATS-UNIS NASA Center for AeroSpace...SDFA - Centro de Documenta9äo Alfragide P-2720 Amadora SPAIN INTA (AGARD Publications) Carretera de Torrejön a Ajalvir, Pk.4 28850 Torrejön de

  7. Structural and functional changes in the minipig lung following irradiation of different lung volumes at a constant mean lung dose; Strukturelle und funktionelle Veraenderungen an der Lunge von Minischweinen nach Bestrahlung unterschiedlich grosser Lungenvolumina mit gleicher mittlerer Lungendosis

    Energy Technology Data Exchange (ETDEWEB)

    Kusche, S.; Herrmann, T.; Appold, S.; Hoelscher, T.; Bruechner, K.; Geyer, P.; Baumann, M.; Kumpf, R.

    2004-07-01

    Minipigs were subjected to irradiation of different lung volumes at approximately the same mean lung dose (D{sub m}ean) and examined for structural and morphological changes of the lung. The outcome confirmed earlier findings on the pig lung. While no significant differences between irradiation groups was found in terms of functional lung changes, there was a clear correlation between functional changes observed and the mean lung dose. This is in good agreement with data from clinical studies. It follows that the mean lung dose is of predictive value in considering functional lung damage in the assessment of different irradiation regimes. By contrast structural damage was found to correlate with applied dose. [German] Es wurden an Minischweinen unterschiedliche grosse Lungenvolumina mit vergleichbaren mittleren Lungendosen (mean lung dose, D{sub mean}) bestrahlt und die funktionellen und morphologischen Veraenderungen bestimmt. Die Untersuchungen zu funktionellen und morphologischen Veaenderungen bestaetigen fruehere Untersuchungen an der Schweinelunge. Hinsichtlich funktioneller Lungenveraenderungen fand sich kein signifikanter Unterschied zwischen den Bestrahlungsarmen, aber es konnte eine eindeutige Korrelation dieser Veraenderungen mit der mittleren Lungendosis D{sub mean} nachgewiesen werden. Dies steht in gutem Einklang mit Daten aus klinischen Untersuchungen. Somit bestaetigt sich, dass die mean lung dose eine praediktive Bedeutung zur Abschaetzung funktionaler Schaeden der Lunge bei der Beurteilung unterschiedlicher Bestrahlungsplaene hat. Die strukturellen Schaeden korrelieren hingegen mit der applizierten Dosis. (orig.)

  8. Chandra Independently Determines Hubble Constant

    Science.gov (United States)

    2006-08-01

    A critically important number that specifies the expansion rate of the Universe, the so-called Hubble constant, has been independently determined using NASA's Chandra X-ray Observatory. This new value matches recent measurements using other methods and extends their validity to greater distances, thus allowing astronomers to probe earlier epochs in the evolution of the Universe. "The reason this result is so significant is that we need the Hubble constant to tell us the size of the Universe, its age, and how much matter it contains," said Max Bonamente from the University of Alabama in Huntsville and NASA's Marshall Space Flight Center (MSFC) in Huntsville, Ala., lead author on the paper describing the results. "Astronomers absolutely need to trust this number because we use it for countless calculations." Illustration of Sunyaev-Zeldovich Effect Illustration of Sunyaev-Zeldovich Effect The Hubble constant is calculated by measuring the speed at which objects are moving away from us and dividing by their distance. Most of the previous attempts to determine the Hubble constant have involved using a multi-step, or distance ladder, approach in which the distance to nearby galaxies is used as the basis for determining greater distances. The most common approach has been to use a well-studied type of pulsating star known as a Cepheid variable, in conjunction with more distant supernovae to trace distances across the Universe. Scientists using this method and observations from the Hubble Space Telescope were able to measure the Hubble constant to within 10%. However, only independent checks would give them the confidence they desired, considering that much of our understanding of the Universe hangs in the balance. Chandra X-ray Image of MACS J1149.5+223 Chandra X-ray Image of MACS J1149.5+223 By combining X-ray data from Chandra with radio observations of galaxy clusters, the team determined the distances to 38 galaxy clusters ranging from 1.4 billion to 9.3 billion

  9. 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

  10. Conjugate Acid-Base Pairs, Free Energy, and the Equilibrium Constant

    Science.gov (United States)

    Beach, Darrell H.

    1969-01-01

    Describes a method of calculating the equilibrium constant from free energy data. Values of the equilibrium constants of six Bronsted-Lowry reactions calculated by the author's method and by a conventional textbook method are compared. (LC)

  11. Study on Volume Interpolation Calculation of Kyagar Glacier Lake Based on DEM%基于DEM的克亚吉尔冰川湖容积插值计算研究

    Institute of Scientific and Technical Information of China (English)

    彭亮; 敖志刚; 袁波波; 姜卉芳

    2015-01-01

    克亚吉尔冰川湖的突发洪水灾害是叶尔羌河流域的主要灾害之一。为了解该湖不同高程对应的湖面积和湖容积,通过GIS中的湖痕线和最新的DEM进行了等高线分析,利用拉格朗日四点插值公式查算两条相邻等高线之间高程中点对应的湖面积值,用抛物线法估算得到不同高程对应的湖面积和湖容积。结果表明:湖水位4760、4785、4810 m时对应的湖面积分别为0.089、0.378、1.082 km2,湖容积分别为10万、538万、2200万m3;2011年、2012年冰川湖容积最小为450万 m3,最大为950万 m3,冰川湖突发洪水的潜在危险等级较低。%Glacial Lake outburst is one of the main hazards on the Yarkant River. For the area and volume of glacial lake corresponding with different elevations,a graphical method or a four-point Lagrange interpolation formula could be calculated area values of lake area by the mid-point between two adjacent elevation contour lines,based on database of GIS and DEM of satellite data in Kyagar Glacier Lake area. Then it used the parabolic interpolation method to calculate the volume of glacial lake corresponding with different elevations. The results show that the area and volume of Kyagar Glacial Lake with different water levels are 0. 089 km2 and 10 × 106 m3 with 4 760 m,0. 378 km2 and 538 × 106 m3 with 4 785 m,1. 082 km2 and 2 200 × 106 m3 with 4 810 m. The minimum volume of Kyagar Glacial Lake is 4. 5 × 106 m3 ,and the maximum volume is 9. 5 × 106 m3 from 2011 to 2012. The identification of the glacial lake outburst floods hazard potential is low.

  12. The Hubble Constant

    Directory of Open Access Journals (Sweden)

    Jackson Neal

    2007-09-01

    Full Text Available I review the current state of determinations of the Hubble constant, which gives the length scale of the Universe by relating the expansion velocity of objects to their distance. In the last 20 years, much progress has been made and estimates now range between 60 and 75 km s^-1 Mpc^-1, with most now between 70 and 75 km s^-1 Mpc^-1, a huge improvement over the factor-of-2 uncertainty which used to prevail. Further improvements which gave a generally agreed margin of error of a few percent rather than the current 10% would be vital input to much other interesting cosmology. There are several programmes which are likely to lead us to this point in the next 10 years.

  13. Decay constants in geochronology

    Institute of Scientific and Technical Information of China (English)

    IgorM.Villa; PaulR.Renne

    2005-01-01

    Geologic time is fundamental to the Earth Sciences, and progress in many disciplines depends critically on our ability to measure time with increasing accuracy and precision. Isotopic geochronology makes use of the decay of radioactive nuclides as a help to quantify the histories of rock, minerals, and other materials. Both accuracy and precision of radioisotopic ages are, at present, limited by those of radioactive decay constants. Modem mass spectrometers can measure isotope ratios with a precision of 10-4 or better. On the other hand, the uncertainties associated with direct half-life determinations are, in most cases, still at the percent level. The present short note briefly summarizes progress and problems that have been encountered during the Working Group's activity.

  14. When constants are important

    Energy Technology Data Exchange (ETDEWEB)

    Beiu, V.

    1997-04-01

    In this paper the authors discuss several complexity aspects pertaining to neural networks, commonly known as the curse of dimensionality. The focus will be on: (1) size complexity and depth-size tradeoffs; (2) complexity of learning; and (3) precision and limited interconnectivity. Results have been obtained for each of these problems when dealt with separately, but few things are known as to the links among them. They start by presenting known results and try to establish connections between them. These show that they are facing very difficult problems--exponential growth in either space (i.e. precision and size) and/or time (i.e., learning and depth)--when resorting to neural networks for solving general problems. The paper will present a solution for lowering some constants, by playing on the depth-size tradeoff.

  15. Constant Proportion Portfolio Insurance

    DEFF Research Database (Denmark)

    Jessen, Cathrine

    2014-01-01

    Portfolio insurance, as practiced in 1987, consisted of trading between an underlying stock portfolio and cash, using option theory to place a floor on the value of the position, as if it included a protective put. Constant Proportion Portfolio Insurance (CPPI) is an option-free variation...... on the theme, originally proposed by Fischer Black. In CPPI, a financial institution guarantees a floor value for the “insured” portfolio and adjusts the stock/bond mix to produce a leveraged exposure to the risky assets, which depends on how far the portfolio value is above the floor. Plain-vanilla portfolio....... Frequent rebalancing limits how badly the position can go off track, but costs more than infrequent rebalancing. Gap risk resulting from a down jump that penetrates the floor adds another hard-to-manage risk. In this article, Jessen comparescommon hedging strategies for CPPI and explores how well each does...

  16. Experimental study on volume calculation accuracy by ultrasonography: a comparison between three dimensional volumetry and two dimensional formulization%三维超声重建法体积计算准确性的实验评价

    Institute of Scientific and Technical Information of China (English)

    杨素国; 章建全; 杨钰

    2012-01-01

    Objective To investigate the difference of volume calculation accuracy between three-dimensional volumetry and two dimensional formulization by using ultrasonography on experimental models. Methods A pare of 19 balloon models were set up in group A and group B. The balloons were filled in 19 different matching scales of amount, with saline in group A and with SonoVue micro-bubbles solution in group B. They were sealed and embedded in ultrasound gel container for ultrasound scanning. For three-dimensional data acquisition, an RAB 2-5-D probe available on Voluson-E8 ultrasound set (GE medical Co. , America) was used. The intrinsic VOCAL technique was applied for processing the volume data in a subtle rotation step of 6 degrees to yield the volume value of each balloon (i. e. 3D-volume) , and meanwhile multi-planar technique was used to produce three perpendicular planes for maximum length determinations. The three lengths for each balloon were citated for volume calculation based on spheroid formula (i. e. 2D-volume). Results 3D-volume and 2D-vol-ume were successfully calculated concomitantly for each balloon. 3D-volume value was highly close to the actual amount of filling liquid in each balloon, with superiority in group A. 2D-volume value was biased in over-estimation to the actual a-mount of filling liquid in each balloon, especially in group B. The bias of 2D volumetry was greater than that of 3D volumetry in a significant statistical difference ( t =5. 4913, P <0. 001). 3D volume values between group A and group B were proved in a mean difference of (12. 33 ± 7. 67) ml ( t =7. 008, P <0. 001) with the values greater in group B. Conclusion 3D-volumetry with VOCAL software can help achieve volumes much closer to the actual volume of object than 2D-volume-try. Proper and precise delineation along the inner border of region of interest is essential and critical while performing VOCAL processing.%目的 探讨三维超声重建法计算体积的

  17. 含掺合料混凝土水化产物体积分数计算及其影响因素%Calculation of concrete with mineral admixture hydration products volume fraction and its influential factors

    Institute of Scientific and Technical Information of China (English)

    吴福飞; 董双快; 宫经伟; 陈亮亮; 李东生; 侍克斌

    2016-01-01

    Powers theory proposes calculation method for the pure volume of cement hydration products, which does not apply to calculate the volume of cementitious materials with mineral admixture. The formula of cementitious materials volume was proposed that based on the basic principles of cement and mineral admixture hydration, and the proposed method of reliability was verified by the results of Powers theoretical model and volume fraction of cement hydration products. On this basis, the factor such as water-cement ratio, the ratio of admixture and types was further researched for the volumes of cementitious materials hydration products. Mixture in test were designed 2 water-cement ratio (0.30 and 0.40, respectively), two content (20% and 60%, respectively) of mineral admixture, and 3 kinds of mineral admixture (lithium slag, fly ash and steel slag, respectively), forming paste that was stirred according with the designed ratio in 5 mL centrifuge tube in a blender and curing to 1, 7, 14, 28, 60 and 90 d in curing room (temperature was (20±1)℃, humidity was not less than 95%), and then testing reaction extent of cement and mineral admixture (such as fly ash, steel slag. lithium slag) according with the chemical bound water and HCl dissolution method. The results showed that hydration extent of lithium slag, fly ash and steel slag at 28d decreased by 46.63%, 69.56% and 74.82% (P<0.05) when mineral admixture content varied from 20% to 60% and water-cement ratio was 0.30. Hydration extent of cement at 28 d was increased by 7.25% when water-cement ratio increased from 0.30 to 0.40. When mineral admixture content varied from 20% to 60%, hydration extent of lithium slag, fly ash and steel slag at 28 d increased by 24.14% 18.56%, 17.61% and 8.84%, 12.21%, and 29.37% (P<0.05), respectively. In contrast, the influence of the mineral admixture content was bigger than water-cement ratio for the hydration extent of composite cementitious materials. In different water-cement ratio

  18. Athermal nonlinear elastic constants of amorphous solids.

    Science.gov (United States)

    Karmakar, Smarajit; Lerner, Edan; Procaccia, Itamar

    2010-08-01

    We derive expressions for the lowest nonlinear elastic constants of amorphous solids in athermal conditions (up to third order), in terms of the interaction potential between the constituent particles. The effect of these constants cannot be disregarded when amorphous solids undergo instabilities such as plastic flow or fracture in the athermal limit; in such situations the elastic response increases enormously, bringing the system much beyond the linear regime. We demonstrate that the existing theory of thermal nonlinear elastic constants converges to our expressions in the limit of zero temperature. We motivate the calculation by discussing two examples in which these nonlinear elastic constants play a crucial role in the context of elastoplasticity of amorphous solids. The first example is the plasticity-induced memory that is typical to amorphous solids (giving rise to the Bauschinger effect). The second example is how to predict the next plastic event from knowledge of the nonlinear elastic constants. Using the results of our calculations we derive a simple differential equation for the lowest eigenvalue of the Hessian matrix in the external strain near mechanical instabilities; this equation predicts how the eigenvalue vanishes at the mechanical instability and the value of the strain where the mechanical instability takes place.

  19. A revised and unified pressure-clamp/relaxation theory for studying plant cell water relations with pressure probes: in-situ determination of cell volume for calculation of volumetric elastic modulus and hydraulic conductivity.

    Science.gov (United States)

    Knipfer, T; Fei, J; Gambetta, G A; Shackel, K A; Matthews, M A

    2014-10-21

    The cell-pressure-probe is a unique tool to study plant water relations in-situ. Inaccuracy in the estimation of cell volume (νo) is the major source of error in the calculation of both cell volumetric elastic modulus (ε) and cell hydraulic conductivity (Lp). Estimates of νo and Lp can be obtained with the pressure-clamp (PC) and pressure-relaxation (PR) methods. In theory, both methods should result in comparable νo and Lp estimates, but this has not been the case. In this study, the existing νo-theories for PC and PR methods were reviewed and clarified. A revised νo-theory was developed that is equally valid for the PC and PR methods. The revised theory was used to determine νo for two extreme scenarios of solute mixing between the experimental cell and sap in the pressure probe microcapillary. Using a fully automated cell-pressure-probe (ACPP) on leaf epidermal cells of Tradescantia virginiana, the validity of the revised theory was tested with experimental data. Calculated νo values from both methods were in the range of optically determined νo (=1.1-5.0nL) for T. virginiana. However, the PC method produced a systematically lower (21%) calculated νo compared to the PR method. Effects of solute mixing could only explain a potential error in calculated νo of cell turgor) of 19%, which is a fundamental parameter in calculating νo. It followed from the revised theory that the ratio of ΔV/ΔP was inversely related to the solute reflection coefficient. This highlighted that treating the experimental cell as an ideal osmometer in both methods is potentially not correct. Effects of non-ideal osmotic behavior by transmembrane solute movement may be minimized in the PR as compared to the PC method.

  20. 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.

  1. Large Capacity Constant Spring Support Hanger Design Optimization

    Institute of Scientific and Technical Information of China (English)

    HU Xian-wei

    2012-01-01

    This article discussed how to improve constant force performance of the large capacity constant spring support hangers. Large deviations have been found between product testing results and theoretical calculations after years of research and testing. The deviations mainly are caused by internal frictions inside the constant spring support hangers. By reducing or properly using internal frictions, consistent results between testing and theoretical calculation have been achieved. Based on product performance testing results recently, constant force performance of hangers has been improved greatly by adopting new methodology.

  2. Optical properties of fly ash. Volume 2, Final report

    Energy Technology Data Exchange (ETDEWEB)

    Self, S.A.

    1994-12-01

    Research performed under this contract was divided into four tasks under the following headings: Task 1, Characterization of fly ash; Task 2, Measurements of the optical constants of slags; Task 3, Calculations of the radiant properties of fly ash dispersions; and Task 4, Measurements of the radiant properties of fly ash dispersions. Tasks 1 and 4 constituted the Ph.D. research topic of Sarbajit Ghosal, while Tasks 2 and 3 constituted the Ph.D. research topic of Jon Ebert. Together their doctoral dissertations give a complete account of the work performed. This final report, issued in two volumes consists of an executive summary of the whole program followed by the dissertation of Ghosal and Ebert. Volume 2 contains the dissertation of Ebert which covers the measurements of the optical constants of slags, and calculations of the radiant properties of fly ash dispersions. A list of publications and conference presentations resulting from the work is also included.

  3. The Interacting and Non-constant Cosmological Constant

    CERN Document Server

    Verma, Murli Manohar

    2009-01-01

    We propose a time-varying cosmological constant with a fixed equation of state, which evolves mainly through its interaction with the background during most of the long history of the universe. However, such interaction does not exist in the very early and the late-time universe and produces the acceleration during these eras when it becomes very nearly a constant. It is found that after the initial inflationary phase, the cosmological constant, that we call as lambda parameter, rolls down from a large constant value to another but very small constant value and further dominates the present epoch showing up in form of the dark energy driving the acceleration.

  4. Quantum Theory without Planck's Constant

    CERN Document Server

    Ralston, John P

    2012-01-01

    Planck's constant was introduced as a fundamental scale in the early history of quantum mechanics. We find a modern approach where Planck's constant is absent: it is unobservable except as a constant of human convention. Despite long reference to experiment, review shows that Planck's constant cannot be obtained from the data of Ryberg, Davisson and Germer, Compton, or that used by Planck himself. In the new approach Planck's constant is tied to macroscopic conventions of Newtonian origin, which are dispensable. The precision of other fundamental constants is substantially improved by eliminating Planck's constant. The electron mass is determined about 67 times more precisely, and the unit of electric charge determined 139 times more precisely. Improvement in the experimental value of the fine structure constant allows new types of experiment to be compared towards finding "new physics." The long-standing goal of eliminating reliance on the artifact known as the International Prototype Kilogram can be accompl...

  5. Calculations in apheresis.

    Science.gov (United States)

    Neyrinck, Marleen M; Vrielink, Hans

    2015-02-01

    It's important to work smoothly with your apheresis equipment when you are an apheresis nurse. Attention should be paid to your donor/patient and the product you're collecting. It gives additional value to your work when you are able to calculate the efficiency of your procedures. You must be capable to obtain an optimal product without putting your donor/patient at risk. Not only the total blood volume (TBV) of the donor/patient plays an important role, but also specific blood values influence the apheresis procedure. Therefore, not all donors/patients should be addressed in the same way. Calculation of TBV, extracorporeal volume, and total plasma volume is needed. Many issues determine your procedure time. By knowing the collection efficiency (CE) of your apheresis machine, you can calculate the number of blood volumes to be processed to obtain specific results. You can calculate whether you need one procedure to obtain specific results or more. It's not always needed to process 3× the TBV. In this way, it can be avoided that the donor/patient is needless long connected to the apheresis device. By calculating the CE of each device, you can also compare the various devices for quality control reasons, but also nurses/operators.

  6. Combustion characteristics of stratified mixture. 1st Report. Measurement of mixture distribution in a constant-volume combustion chamber using laser-induced NO2 fluorescence; Sojo kongoki no nensho tokusei ni kansuru kenkyu. 1. Laser reiki NO2 keikoho ni yoru teiyo nenshokinai kongoki bunpu no keisoku

    Energy Technology Data Exchange (ETDEWEB)

    Fujimoto, M.; Nishida, K.; Hiroyasu, H. [Hiroshima University, Hiroshima (Japan). Faculty of Engineering; Tabata, M. [Mazda Motor Corp., Hiroshima (Japan)

    1996-06-25

    Laser-induced fluorescence from nitrogen dioxide (NO2) as gas fuel tracer was applied to determine mixture stratification in a pancake-type constant-volume combustion chamber using propane and hydrogen fuels. The second-harmonic output of a pulsed Nd: YAG laser was used as a light source for fluorescence excitation. The fluorescence images were corrected by a gated image-intensified CCD camera. The quantitative analysis of fuel concentration was made possible by the application of linearity between fluorescence intensity and NO2 concentration at a low trace level. The stratified mixture (center-rich or center-lean) was concentrically formed in the central region of the chamber by a jet flow from a tangentially oriented port. The concentration difference in the radial direction of the chamber decreased with time from the start of injection. The rate of decrease was faster for hydrogen than for propane. After 300 ms from start of injection, however, the time histories of the concentration difference were nearly constant for both fuels regardless of overall concentration. 10 refs., 16 figs., 1 tab.

  7. The research of surface measurement in calculating chest volume of pectus excavatum rats%体表测量计算漏斗胸大鼠胸腔容积的研究

    Institute of Scientific and Technical Information of China (English)

    朱健; 李俊; 吴学东; 张杉杉; 王宁

    2015-01-01

    Objective To calculate the chest volume for an evaluation of lung development ,the degree of thorax narrowing and pectus excavatum deformity by the surface measurements .Methods Ninety normal Sprague Dawley (4 weeks) rats were ran‐domly divided into experimental and control groups .Experimental group had 70 rats and control group had 20 rats .Cutting off the lower three cartilage from parasternal of rats to produce Pectus excavatum model in experimental groups .We measured many chest radial lines before surgery ,2 ,4 ,8 and 12 weeks after surgery respectively ,then made comparison between parallel group .Thoracic volume size was calculated by a mathematical formula ,Archimedes measurement and the CT three dimensional reconstruction ,and the t test and linear regression were analyzed by SPSS17 .0 .Results this experiment used multiple radial lines to get measurement results ,and through mathematical calculations ,Archimedes measurement and CT reconstruction ,we found there were significant differences between the experimental group and the control group (P<0 .05) .Conclusion It is practicable of surface measurement to calculate chest volume .This method could replace the CT examination to evaluate the change of the chest volume along the process of pectus excavatum formation .%目的:通过体表测量计算胸腔容积评价肺发育、胸廓缩小程度及漏斗胸畸形程度。方法将90只健康4周龄SD大鼠分成实验组和对照组,实验组70只,对照组20只。实验组从胸骨旁切断下位3对肋软骨制作漏斗胸大鼠模型。分别于术前,术后2、4、8、12周测量胸部多条径线,并进行组间比较。胸腔容积大小用数学公式计算,利用阿基米德原理测量及C T三维重建所得,采用SPSS17.0进行 t检验及直线回归分析。结果实验采用多条径线测量结果,经过数学计算,阿基米德原理测量,以及CT三维重建所得结果实验组与对照组比较,

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

    Energy Technology Data Exchange (ETDEWEB)

    Freour, S.; Gloaguen, D.; Guillen, R. [Laboratoire d' Applications des Materiaux a la Mecanique (L.A.M.M.), L.A.M.M.-C.R.T.T., Boulevard de L' Universite, BP 406, 44602 Saint Nazaire Cedex (France); Francois, M. [Laboratoire des Systemes Mecaniques et d' Ingenierie Simultanee (L.A.S.M.I.S.), Universite de Technologie de Troyes, 12 Rue Marie Curie, BP 2060, 10010 Troyes (France)

    2003-10-01

    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.)

  9. The Cosmological Constant in the Quantum Multiverse

    CERN Document Server

    Larsen, Grant; Roberts, H 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.

  10. String coupling constant seems to be 1

    CERN Document Server

    Yoon, Youngsub

    2016-01-01

    We present a reasoning that the string coupling constant should be 1 from the assumption that the area spectrum derived from loop quantum gravity must be equal to the area spectrum calculated from "stringy differential geometry." To this end, we will use the loop quantum gravity area spectrum constructions proposed by Brian Kong and us, and stringy differential geometry based on double field theory recently proposed by Imtak Jeon, Kanghoon Lee and Jeong-Hyuck Park.

  11. Computing the dielectric constant of liquid water at constant dielectric displacement

    CERN Document Server

    Zhang, Chao

    2015-01-01

    The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature classical variant of the constant-D method developed by Stengel, Spaldin and Vanderbilt (Nat. Phys. 2009, 5: 304). There is also a modification of this scheme imposing fixed values of the macroscopic field E. The method is applied to the popular SPC/E model of liquid water. We compare four different estimates of the dielectric constant, two obtained from fluctuations of the polarization at D = 0 and E = 0 and two from the variation of polarization with finite D and E. It is found that all four estimates agree when properly converged. The computational effort to achieve convergence varies however, with constant D calculations being substantially more efficient. We attribute this difference to the much shorter relaxation time of longitudinal polarization compared to transverse polar...

  12. Pseudoscalar mesons in a finite cubic volume with twisted boundary conditions

    CERN Document Server

    Colangelo, Gilberto

    2016-01-01

    We study the effects of a finite cubic volume with twisted boundary conditions on pseudoscalar mesons. We first apply chiral perturbation theory in the p-regime and calculate the corrections for masses, decay constants, pseudoscalar coupling constants and form factors at next-to-leading order. We show that the Feynman-Hellmann theorem and the relevant Ward-Takahashi identity are satisfied. We then derive asymptotic formulae a la Luscher for twisted boundary conditions. We show that chiral Ward identities for masses and decay constants are satisfied by the asymptotic formulae in finite volume as a consequence of infinite-volume Ward identities. Applying asymptotic formulae in combination with chiral perturbation theory we estimate corrections beyond next-to-leading order for twisted boundary conditions.

  13. Pseudoscalar mesons in a finite cubic volume with twisted boundary conditions

    Science.gov (United States)

    Colangelo, Gilberto; Vaghi, Alessio

    2016-07-01

    We study the effects of a finite cubic volume with twisted boundary conditions on pseudoscalar mesons. We first apply chiral perturbation theory in the p-regime and calculate the corrections for masses, decay constants, pseudoscalar coupling constants and form factors at next-to-leading order. We show that the Feynman-Hellmann theorem and the relevant Ward-Takahashi identity are satisfied. We then derive asymptotic formulae à la Lüscher for twisted boundary conditions. We show that chiral Ward identities for masses and decay constants are satisfied by the asymptotic formulae in finite volume as a consequence of infinite-volume Ward identities. Applying asymptotic formulae in combination with chiral perturbation theory we estimate corrections beyond next-to-leading order for twisted boundary conditions.

  14. Constant Volume Combustion Engine for Planetary Ascent Vehicles Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The Mars Sample Return mission is being planned to return samples of Martian rock, regolith, and atmosphere to Earth for scientific analysis. The Martian sample size...

  15. High Duty Cycle, Extended Operation Constant Volume Combustion Engine Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The Science Mission Directorate is chartered with answering fundamental questions requiring the view from and into space. Its future direction will be moving away...

  16. Decay constants of p and d wave heavy light mesons

    Energy Technology Data Exchange (ETDEWEB)

    Veseli, Sinisa; Dunietz, Isard

    1996-07-01

    We investigate decay constants of P- and D-wave heavy-light mesons within the mock-meson approach. Numerical estimates are obtained using the relativistic quark model. We also comment on recent calculations of heavy-light pseudo-scalar and vector decay constants.

  17. Analysis of the Medium Resistance for Constant Pressure Filtration

    Institute of Scientific and Technical Information of China (English)

    吴燕翔; 王碧玉

    2004-01-01

    A mathematical model for constant pressure filtration is established. The distribution of hydraulic pressure within the cake and the medium resistance are measured. The medium resistance Rm is calculated from the suppositional filtration time Ore. It is demonstrated that Rm is nearly a constant for a given filter cloth.

  18. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  19. 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.

  20. 高次谐波滤除方法在ADS次临界堆瞬发中子衰减常数计算中的应用%High Order Harmonic Wave Filtering Method Used In Prompt Neutron Attenuation Constant Calculation Of ADS Sub-Critical Reactor

    Institute of Scientific and Technical Information of China (English)

    谢金森; 于涛; 左国平; 何丽华; 李小华

    2013-01-01

    MUSE (Multiplication with an external source) seres experiments carried out by the EU show that the Pulsed Neutron Source (PNS) method is appropriate for keff measurement in deep sub-critical conditions.In PNS method,the accuracy of prompt neutron attenuation constant α plays a key role for accuratelykeffr measurement.In this paper,the analysis of α constant measurement on fast-thermal coupled subcritical facility Venus-1# is performed.By using high order harmonic wave filtering technique,the time interval for α fitting is obtained and the fitted α values are spatially independent with locations of detectors.Furthermore,the comparison of prompt multiplication factorskp,derived from fitted α and calculated by MCNP (Monte Carlo N Particles) is made,which shows a good conformation.Results in this research indicate that,the high order harmonic wave filtering method can effectively avoid the problem that the measured α values depend on the locations of detectors,and the α values obtained from which can be used for keff off-line monitoring in ADS sub-critical reactors.%欧盟开展的外源倍增(MUSE)系列实验表明:脉冲中子源(PNS)方法是一种适用于深次临界堆中子增殖系数(keff)测量的方法,在PNS方法中,瞬发中子衰减常数α的准确与否是精确测量keff的关键.本文针对“快热”耦合次临界装置——“启明星1#”上的α测量进行分析,采用高次谐波滤除方法,得到拟合α值的时间区间,在该时间区间内得到的α与探测器位置无关.同时将由α计算出的次临界系统的瞬发中子倍增系数kp与蒙特卡罗程序(MCNP)计算结果进行对比分析,两者符合较好.研究表明:高次谐波滤除方法可有效避免α值测量依赖于探测器位置的问题,由该方法得到的α值可用于加速器驱动洁净核能系统(ADS)次临界反应堆keff离线监督.

  1. Spectrophotometric determination of association constant

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    Least-squares 'Systematic Trial-and-Error Procedure' (STEP) for spectrophotometric evaluation of association constant (equilibrium constant) K and molar absorption coefficient E for a 1:1 molecular complex, A + B = C, with error analysis according to Conrow et al. (1964). An analysis of the Charge...

  2. Constant-Pressure Hydraulic Pump

    Science.gov (United States)

    Galloway, C. W.

    1982-01-01

    Constant output pressure in gas-driven hydraulic pump would be assured in new design for gas-to-hydraulic power converter. With a force-multiplying ring attached to gas piston, expanding gas would apply constant force on hydraulic piston even though gas pressure drops. As a result, pressure of hydraulic fluid remains steady, and power output of the pump does not vary.

  3. Non-perturbative running of renormalization constants from correlators in coordinate space using step scaling

    Science.gov (United States)

    Cichy, Krzysztof; Jansen, Karl; Korcyl, Piotr

    2016-12-01

    Working in a quenched setup with Wilson twisted mass valence fermions, we explore the possibility to compute non-perturbatively the step scaling function using the coordinate (X-space) renormalization scheme. This scheme has the advantage of being on-shell and gauge invariant. The step scaling method allows us to calculate the running of the renormalization constants of quark bilinear operators. We describe here the details of this calculation. The aim of this exploratory study is to identify the feasibility of the X-space scheme when used in small volume simulations required by the step scaling technique. Eventually, we translate our final results to the continuum MS ‾ scheme and compare against four-loop analytic formulae finding satisfactory agreement.

  4. Non-perturbative running of renormalization constants from correlators in coordinate space using step scaling

    CERN Document Server

    Cichy, Krzysztof; Korcyl, Piotr

    2016-01-01

    Working in a quenched setup with Wilson twisted mass valence fermions, we explore the possibility to compute non-perturbatively the step scaling function using the coordinate (X-space) renormalization scheme. This scheme has the advantage of being on-shell and gauge invariant. The step scaling method allows us to calculate the running of the renormalization constants of quark bilinear operators. We describe here the details of this calculation. The aim of this exploratory study is to identify the feasibility of the X-space scheme when used in small volume simulations required by the step scaling technique. Eventually, we translate our final results to the continuum MSbar scheme and compare against four-loop analytic formulae finding satisfactory agreement.

  5. Chiral Perturbation Theory at Finite Volume and/or with Twisted Boundary Conditions

    CERN Document Server

    Bijnens, Johan

    2016-01-01

    In this talk we discuss a number of ChPT calculations relevant for lattice QCD. These include the finite volume corrections at two-loop order for masses and decay constants. The second part is about hadronic vacuum polarization where we present the two-loop ChPT estimate for the disconnected and strange quark contributions. We also present the finite volume corrections at two-loop order. The final part is the one-loop finite volume with twisted boundary conditions contribution to $f_+(q^2)$ and the full $K_{\\ell3}$ amplitude

  6. Tunneling in $\\Lambda$ Decaying Cosmologies and the Cosmological Constant Problem

    CERN Document Server

    Jafarizadeh, M A; Rezaei-Aghdam, A; Rastegar, A R

    1999-01-01

    The tunneling rate, with exact prefactor, is calculated to first order in decaying cosmological constant \\Lambda \\sim R^{-m} (R is the scale factor and m is a parameter 0\\leq m \\leq 2). The calculations are performed by applying the dilute-instanton approximation on the corresponding Duru-Kleinert path integral. It is shown that the highest tunneling rate occurs for m \\to 2. Thus, the obtained most probable value of the cosmological constant, like one obtained by Strominger, accounts for a possible solution to the cosmological constant problem.

  7. Experimental determination of the effective strong coupling constant

    Energy Technology Data Exchange (ETDEWEB)

    Alexandre Deur; Volker Burkert; Jian-Ping Chen; Wolfgang Korsch

    2007-07-01

    We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.

  8. 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...... required days-weeks, both reactions probably being diffusion controlled. Applying the values for specific surface area and site densities for ferrihydrite used by Dzombak & Morel (1990) (600 m2 g-1, 3.4 mumole m-2) the constants pK(al)intr 6.93 +/- 0.12, pK(a2)intr = 8.72 +/- 0.17 and log K(Si) = 3.62 were...

  9. Pion decay constants in dense skyrmion matter

    Directory of Open Access Journals (Sweden)

    Lee H.-J.

    2010-10-01

    Full Text Available According to the QCD, the hadronic matter can have various phases with matter density and temperature. In general, when there is phase transition in a matter, it is known that a symmetry in the matter changes. In case of the hadronic matter, the chiral symmetry in the matter is expected to be restored when the matter density (or temperature increases. The actual order parameter with respect to the chiral symmetry in the hadronic matter is known as the quark condensate from the QCD, but the pion decay constant, corresponding to the radius of the chiral circle, plays the role of the order parameter in an effective field theoretical approach to the QCD. In this paper, by using the skyrmion model which is an effective theory to the QCD, we construct the skyrmion matter as a model of the hadronic matter (nuclear matter and calculate the pion decay constant in the matter. Because of presence of the matter, the pion decay constant is split into the two components, the temporal component and the spatial component. We discuss the phase transition in the skyrmion matter and behavior of the two components of the decay constant for massless pion with density of the skyrmion matter.

  10. Variation of the fine structure constant

    CERN Document Server

    Lipovka, Anton A

    2016-01-01

    In present paper we evaluate the fine structure constant variation which should take place as the Universe is expanded and its curvature is changed adiabatically. This changing of the fine structure constant is attributed to the energy lost by physical system (consist of baryonic component and electromagnetic field) due to expansion of our Universe. Obtained ratio (d alpha)/alpha = 1. 10{-18} (per second) is only five times smaller than actually reported experimental limit on this value. For this reason this variation can probably be measured within a couple of years. To argue the correctness of our approach we calculate the Planck constant as adiabatic invariant of electromagnetic field, from geometry of our Universe in the framework of the pseudo- Riemannian geometry. Finally we discuss the double clock experiment based on Al+ and Hg+ clocks carried out by T. Rosenband et al. (Science 2008). We show that in this particular case there is an error in method and this way the fine structure constant variation c...

  11. The Elastic Constants for Wrought Aluminum Alloys

    Science.gov (United States)

    Templin, R L; Hartmann, E C

    1945-01-01

    There are several constants which have been devised as numerical representations of the behavior of metals under the action of loadings which stress the metal within the range of elastic action. Some of these constants, such as Young's modulus of elasticity in tension and compression, shearing modulus of elasticity, and Poisson's ratio, are regularly used in engineering calculations. Precise tests and experience indicate that these elastic constants are practically unaffected by many of the factors which influence the other mechanical properties of materials and that a few careful determinations under properly controlled conditions are more useful and reliable than many determinations made under less favorable conditions. It is the purpose of this paper to outline the methods employed by the Aluminum Research Laboratories for the determination of some of these elastic constants, to list the values that have been determined for some of the wrought aluminum alloys, and to indicate the variations in the values that may be expected for some of the commercial products of these alloys.

  12. 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 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 , 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 r 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 hyperbolicity constant in time O (n2:688). We also provide an exact algorithm to compute the hyperbolicity constant 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.

  13. Calculation and analysis of hydrogen volume concentrations in the vent pipe rigid proposed for NPP-L V; Calculo y analisis de concentraciones volumetricas de hidrogeno en el tubo de venteo rigido propuesto para la CNLV

    Energy Technology Data Exchange (ETDEWEB)

    Gomez T, A. M.; Xolocostli M, V. [ININ, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico); Lopez M, R.; Filio L, C. [Comision Nacional de Seguridad Nuclear y Salvaguardias, Dr. Jose Ma. Barragan No. 779, Col. Narvarte, 03020 Mexico D. F. (Mexico); Royl, P., E-mail: armando.gomez@inin.gob.mx [Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz I, D-76344 Eggenstein-Leopoldshafen (Germany)

    2014-10-15

    In 2012 was modeled of primary and secondary container of the nuclear power plant of Laguna Verde (NPP-L V) for the CFD Gas-Flow code. These models were used to calculate hydrogen volume concentrations run release the reactor building in case of a severe accident. The results showed that the venting would produce detonation conditions in the venting level (level 33) and flammability at ground level of reload. One of the solutions to avoid reaching critical concentrations (flammable or detonable) inside the reactor building and thus safeguard the contentions is to make a rigid venting. The rigid vent is a pipe connected to the primary container could go to the level 33 of the secondary container and style fireplace climb to the top of the reactor building. The analysis of hydrogen transport inside the vent pipe can be influenced by various environmental criteria and factors vent, so a logical consequence of the 2012 analysis is the analysis of the gases transport within said pipe to define vent ideal conditions. For these evaluations the vent pipe was modeled with a fine mesh of 32 radial interior nodes and a coarse mesh of 4 radial interior nodes. With three-dimensional models were realized calculations that allow observing the influence of heat transfer in the long term, i.e. a complete analysis of exhaust (approx. 700 seconds). However, the most interesting results focus on the first milliseconds, when the H{sub 2} coming from the atmosphere of the primary container faces the air in the vent pipe. These first milliseconds besides allowing evaluating the detonation criteria in great detail in the different tubular sections similarly allow evaluating the pressure wave that occurs in the pipe and that at some point slows to the fluid on the last tubular section and could produce a detonation inside the pipe. Results are presented for venting fixed conditions, showing possible detonations into the pipe. (Author)

  14. Planck intermediate results XXIV. Constraints on variations in fundamental constants

    DEFF Research Database (Denmark)

    Ade, P. A. R.; Aghanim, N.; Arnaud, M.;

    2015-01-01

    allow one to improve the constraint on the time variation of the fine structure constant at redshift z - 10(3) by about a factor of 5 compared to WMAP data, as well as to break the degeneracy with the Hubble constant, H0. In addition to a, we can set a constraint on the variation in the mass...... structure constant. The relative amplitude of a dipolar spatial variation in a (corresponding to a gradient across our Hubble volume) is constrained to be Δ Α/Α = (-2.4±3.7) x 10-2....

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

    Science.gov (United States)

    Álvarez-Asencio, R; Thormann, E; Rutland, M W

    2013-09-01

    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 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.

  16. Ruzsa's Constant on Additive Functions

    Institute of Scientific and Technical Information of China (English)

    Jin Hui FANG; Yong Gao CHEN

    2013-01-01

    A function f:N → R is called additive if f(mn) =f(m)+f(n) for all m,n with (m,n) =1.Let μ(x) =maxn≤x(f(n)-f(n + 1)) and v(x) =maxn≤x(f(n + 1)-f(n)).In 1979,Ruzsa proved that there exists a constant c such that for any additive function f,μ(x) ≤ cv(x2) + cf,where cf is a constant depending only on f.Denote by Raf the least such constant c.We call Raf Ruzsa's constant on additive functions.In this paper,we prove that Raf ≤ 20.

  17. Naturally Time Dependent Cosmological Constant

    CERN Document Server

    Gregori, A

    2004-01-01

    In the light of the proposal of hep-th/0207195, we discuss in detail the issue of the cosmological constant, explaining how can string theory naturally predict the value which is experimentally observed, without low-energy supersymmetry.

  18. Varying constants, Gravitation and Cosmology

    CERN Document Server

    Uzan, Jean-Philippe

    2010-01-01

    Fundamental constants are a cornerstone of our physical laws. Any constant varying in space and/or time would reflect the existence of an almost massless field that couples to matter. This will induce a violation of the universality of free fall. It is thus of utmost importance for our understanding of gravity and of the domain of validity of general relativity to test for their constancy. We thus detail the relations between the constants, the tests of the local position invariance and of the universality of free fall. We then review the main experimental and observational constraints that have been obtained from atomic clocks, the Oklo phenomenon, Solar system observations, meteorites dating, quasar absorption spectra, stellar physics, pulsar timing, the cosmic microwave background and big bang nucleosynthesis. At each step we describe the basics of each system, its dependence with respect to the constants, the known systematic effects and the most recent constraints that have been obtained. We then describ...

  19. Inflation and the cosmological constant

    Directory of Open Access Journals (Sweden)

    FENG Chaojun

    2014-08-01

    Full Text Available By assuming the cosmological “constant” is no longer a constant during the inflation epoch,it is found that the cosmological constant fine-tuning problem is solved.In the meanwhile,inflation models could predict a large tensor-to-scalar ratio,correct power spectral index and a larger running of it.Furthermore,the e-folding number is large enough to overcome the horizon,flatness problems in the Big Bang cosmology.

  20. Varying Constants, Gravitation and Cosmology

    Directory of Open Access Journals (Sweden)

    Jean-Philippe Uzan

    2011-03-01

    Full Text Available Fundamental constants are a cornerstone of our physical laws. Any constant varying in space and/or time would reflect the existence of an almost massless field that couples to matter. This will induce a violation of the universality of free fall. Thus, it is of utmost importance for our understanding of gravity and of the domain of validity of general relativity to test for their constancy. We detail the relations between the constants, the tests of the local position invariance and of the universality of free fall. We then review the main experimental and observational constraints that have been obtained from atomic clocks, the Oklo phenomenon, solar system observations, meteorite dating, quasar absorption spectra, stellar physics, pulsar timing, the cosmic microwave background and big bang nucleosynthesis. At each step we describe the basics of each system, its dependence with respect to the constants, the known systematic effects and the most recent constraints that have been obtained. We then describe the main theoretical frameworks in which the low-energy constants may actually be varying and we focus on the unification mechanisms and the relations between the variation of different constants. To finish, we discuss the more speculative possibility of understanding their numerical values and the apparent fine-tuning that they confront us with.

  1. Varying Constants, Gravitation and Cosmology

    Science.gov (United States)

    Uzan, Jean-Philippe

    2011-12-01

    Fundamental constants are a cornerstone of our physical laws. Any constant varying in space and/or time would reflect the existence of an almost massless field that couples to matter. This will induce a violation of the universality of free fall. Thus, it is of utmost importance for our understanding of gravity and of the domain of validity of general relativity to test for their constancy. We detail the relations between the constants, the tests of the local position invariance and of the universality of free fall. We then review the main experimental and observational constraints that have been obtained from atomic clocks, the Oklo phenomenon, solar system observations, meteorite dating, quasar absorption spectra, stellar physics, pulsar timing, the cosmic microwave background and big bang nucleosynthesis. At each step we describe the basics of each system, its dependence with respect to the constants, the known systematic effects and the most recent constraints that have been obtained. We then describe the main theoretical frameworks in which the low-energy constants may actually be varying and we focus on the unification mechanisms and the relations between the variation of different constants. To finish, we discuss the more speculative possibility of understanding their numerical values and the apparent fine-tuning that they confront us with.

  2. MEMS Calculator

    Science.gov (United States)

    SRD 166 MEMS Calculator (Web, free access)   This MEMS Calculator determines the following thin film properties from data taken with an optical interferometer or comparable instrument: a) residual strain from fixed-fixed beams, b) strain gradient from cantilevers, c) step heights or thicknesses from step-height test structures, and d) in-plane lengths or deflections. Then, residual stress and stress gradient calculations can be made after an optical vibrometer or comparable instrument is used to obtain Young's modulus from resonating cantilevers or fixed-fixed beams. In addition, wafer bond strength is determined from micro-chevron test structures using a material test machine.

  3. Effective cosmological constant induced by stochastic fluctuations of Newton's constant

    CERN Document Server

    de Cesare, Marco; Sakellariadou, Mairi

    2016-01-01

    We consider implications of the microscopic dynamics of spacetime for the evolution of cosmological models. We argue that quantum geometry effects may lead to stochastic fluctuations of the gravitational constant, which is thus considered as a macroscopic effective dynamical quantity. Consistency with Riemannian geometry entails the presence of a time-dependent dark energy term in the modified field equations, which can be expressed in terms of the dynamical gravitational constant. We suggest that the late-time accelerated expansion of the Universe may be ascribed to quantum fluctuations in the geometry of spacetime rather than the vacuum energy from the matter sector.

  4. Effective cosmological constant induced by stochastic fluctuations of Newton's constant

    Science.gov (United States)

    de Cesare, Marco; Lizzi, Fedele; Sakellariadou, Mairi

    2016-09-01

    We consider implications of the microscopic dynamics of spacetime for the evolution of cosmological models. We argue that quantum geometry effects may lead to stochastic fluctuations of the gravitational constant, which is thus considered as a macroscopic effective dynamical quantity. Consistency with Riemannian geometry entails the presence of a time-dependent dark energy term in the modified field equations, which can be expressed in terms of the dynamical gravitational constant. We suggest that the late-time accelerated expansion of the Universe may be ascribed to quantum fluctuations in the geometry of spacetime rather than the vacuum energy from the matter sector.

  5. Learning Read-constant Polynomials of Constant Degree modulo Composites

    DEFF Research Database (Denmark)

    Chattopadhyay, Arkadev; Gavaldá, Richard; Hansen, Kristoffer Arnsfelt;

    2011-01-01

    Boolean functions that have constant degree polynomial representation over a fixed finite ring form a natural and strict subclass of the complexity class \\textACC0ACC0. They are also precisely the functions computable efficiently by programs over fixed and finite nilpotent groups. This class...... is not known to be learnable in any reasonable learning model. In this paper, we provide a deterministic polynomial time algorithm for learning Boolean functions represented by polynomials of constant degree over arbitrary finite rings from membership queries, with the additional constraint that each variable...

  6. First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide

    Institute of Scientific and Technical Information of China (English)

    ZHU Zun-Lue; FU Hong-Zhi; SUN Jin-Feng; LIU Yu-Fang; SHI De-Heng; XU Guo-Liang

    2009-01-01

    The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters,six independent elastic constants,bulk moduli,thermal expansions and heat capacities of MoSi2.The quasi-harmonic Debye model,using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method,is applied to the study of the elastic properties,thermodynamic properties and vibrational effects.The calculated zero pressure elastic constants are in overall good agreement with the experimental data.The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others.The results show that the temperature has hardly any effect under high pressure.

  7. Evaluation of potential severe accidents during low power and shutdown operations at Grand Gulf, Unit 1: Evaluation of severe accident risks for plant operational state 5 during a refueling outage. Supporting MELCOR calculations, Volume 6, Part 2

    Energy Technology Data Exchange (ETDEWEB)

    Kmetyk, L.N.; Brown, T.D. [Sandia National Labs., Albuquerque, NM (United States)

    1995-03-01

    To gain a better understanding of the risk significance of low power and shutdown modes of operation, the Office of Nuclear Regulatory Research at the NRC established programs to investigate the likelihood and severity of postulated accidents that could occur during low power and shutdown (LP&S) modes of operation at commercial nuclear power plants. To investigate the likelihood of severe core damage accidents during off power conditions, probabilistic risk assessments (PRAs) were performed for two nuclear plants: Unit 1 of the Grand Gulf Nuclear Station, which is a BWR-6 Mark III boiling water reactor (BWR), and Unit 1 of the Surry Power Station, which is a three-loop, subatmospheric, pressurized water reactor (PWR). The analysis of the BWR was conducted at Sandia National Laboratories while the analysis of the PWR was performed at Brookhaven National Laboratory. This multi-volume report presents and discusses the results of the BWR analysis. The subject of this part presents the deterministic code calculations, performed with the MELCOR code, that were used to support the development and quantification of the PRA models. The background for the work documented in this report is summarized, including how deterministic codes are used in PRAS, why the MELCOR code is used, what the capabilities and features of MELCOR are, and how the code has been used by others in the past. Brief descriptions of the Grand Gulf plant and its configuration during LP&S operation and of the MELCOR input model developed for the Grand Gulf plant in its LP&S configuration are given.

  8. Explosion Calculations of SN1087

    Science.gov (United States)

    Wooden, Diane H.; Morrison, David (Technical Monitor)

    1994-01-01

    Explosion calculations of SNT1987A generate pictures of Rayleigh-Taylor fingers of radioactive Ni-56 which are boosted to velocities of several thousand km/s. From the KAO observations of the mid-IR iron lines, a picture of the iron in the ejecta emerges which is consistent with the "frothy iron fingers" having expanded to fill about 50% of the metal-rich volume of the ejecta. The ratio of the nickel line intensities yields a high ionization fraction of greater than or equal to 0.9 in the volume associated with the iron-group elements at day 415, before dust condenses in the ejecta. From the KAO observations of the dust's thermal emission, it is deduced that when the grains condense their infrared radiation is trapped, their apparent opacity is gray, and they have a surface area filling factor of about 50%. The dust emission from SN1987A is featureless: no 9.7 micrometer silicate feature, nor PAH features, nor dust emission features of any kind are seen at any time. The total dust opacity increases with time even though the surface area filling factor and the dust/gas ratio remain constant. This suggests that the dust forms along coherent structures which can maintain their radial line-of-sight opacities, i.e., along fat fingers. The coincidence of the filling factor of the dust and the filling factor of the iron strongly suggests that the dust condenses within the iron, and therefore the dust is iron-rich. It only takes approximately 4 x 10(exp -4) solar mass of dust for the ejecta to be optically thick out to approximately 100 micrometers; a lower limit of 4 x 10(exp -4) solar mass of condensed grains exists in the metal-rich volume, but much more dust could be present. The episode of dust formation started at about 530 days and proceeded rapidly, so that by 600 days 45% of the bolometric luminosity was being emitted in the IR; by 775 days, 86% of the bolometric luminosity was being reradiated by the dust. Measurements of the bolometric luminosity of SN1987A from

  9. From the Rydberg constant to the fundamental constants metrology; De la constante de Rydberg a la metrologie des constantes fondamentales

    Energy Technology Data Exchange (ETDEWEB)

    Nez, F

    2005-06-15

    This document reviews the theoretical and experimental achievements of the author since the beginning of his scientific career. This document is dedicated to the spectroscopy of hydrogen, deuterium and helium atoms. The first part is divided into 6 sub-sections: 1) the principles of hydrogen spectroscopy, 2) the measurement of the 2S-nS/nD transitions, 3) other optical frequency measurements, 4) our contribution to the determination of the Rydberg constant, 5) our current experiment on the 1S-3S transition, 6) the spectroscopy of the muonic hydrogen. Our experiments have improved the accuracy of the Rydberg Constant by a factor 25 in 15 years and we have achieved the first absolute optical frequency measurement of a transition in hydrogen. The second part is dedicated to the measurement of the fine structure constant and the last part deals with helium spectroscopy and the search for optical references in the near infrared range. (A.C.)

  10. Tunelling with a negative cosmological constant

    CERN Document Server

    Gibbons, G W

    1996-01-01

    The point of this paper is see what light new results in hyperbolic geometry may throw on gravitational entropy and whether gravitational entropy is relevant for the quantum origin of the univeres. We introduce some new gravitational instantons which mediate the birth from nothing of closed universes containing wormholes and suggest that they may contribute to the density matrix of the universe. We also discuss the connection between their gravitational action and the topological and volumetric entropies introduced in hyperbolic geometry. These coincide for hyperbolic 4-manifolds, and increase with increasing topological complexity of the four manifold. We raise the questions of whether the action also increases with the topological complexity of the initial 3-geometry, measured either by its three volume or its Matveev complexity. We point out, in distinction to the non-supergravity case, that universes with domains of negative cosmological constant separated by supergravity domain walls cannot be born from ...

  11. Bouncing universes with varying constants

    Energy Technology Data Exchange (ETDEWEB)

    Barrow, John D [DAMTP, Centre for Mathematical Sciences, Cambridge University, Wilberforce Road, Cambridge CB3 0WA (United Kingdom); Kimberly, Dagny [Theoretical Physics, Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ (United Kingdom); Magueijo, Joao [Theoretical Physics, Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ (United Kingdom)

    2004-09-21

    We investigate the behaviour of exact closed bouncing Friedmann universes in theories with varying constants. We show that the simplest BSBM varying alpha theory leads to a bouncing universe. The value of alpha increases monotonically, remaining approximately constant during most of each cycle, but increasing significantly around each bounce. When dissipation is introduced we show that in each new cycle the universe expands for longer and to a larger size. We find a similar effect for closed bouncing universes in Brans-Dicke theory, where G also varies monotonically in time from cycle to cycle. Similar behaviour occurs also in varying speed of light theories.

  12. Bouncing Universes with Varying Constants

    CERN Document Server

    Barrow, J D; Magueijo, J; Barrow, John D.; Kimberly, Dagny; Magueijo, Joao

    2004-01-01

    We investigate the behaviour of exact closed bouncing Friedmann universes in theories with varying constants. We show that the simplest BSBM varying-alpha theory leads to a bouncing universe. The value of alpha increases monotonically, remaining approximately constant during most of each cycle, but increasing significantly around each bounce. When dissipation is introduced we show that in each new cycle the universe expands for longer and to a larger size. We find a similar effect for closed bouncing universes in Brans-Dicke theory, where $G$ also varies monotonically in time from cycle to cycle. Similar behaviour occurs also in varying speed of light theories.

  13. Spatial Variations of Fundamental Constants

    CERN Document Server

    Barrow, John D; Barrow, John D.; Toole, Chris O'

    1999-01-01

    We show that observational limits on the possible time variation of constants of Nature are significantly affected by allowing for both space and time variation. Bekenstein's generalisation of Maxwell's equations to allow for cosmological variation of $alpha$ is investigated in a universe containing spherically symmetric inhomogeneities. The time variation of $alpha$ is determined by the local matter density and hence limits obtained in high-density geophysical enviroments are far more constraining than those obtained at high redshift. This new feature is expected to be a property of a wide class of theories for the variation of constants.

  14. Mirror QCD and Cosmological Constant

    CERN Document Server

    Pasechnik, Roman; Teryaev, Oleg

    2016-01-01

    An analog of Quantum Chromo Dynamics (QCD) sector known as mirror QCD (mQCD) can affect the cosmological evolution and help in resolving the Cosmological Constant problem. In this work, we explore an intriguing possibility for a compensation of the negative QCD vacuum contribution to the ground state energy density of the universe by means of a positive contribution from the chromomagnetic gluon condensate in mQCD. The trace anomaly compensation condition and the form of the mQCD coupling constant in the infrared limit have been proposed by analysing a partial non-perturbative solution of the Einstein--Yang-Mills equations of motion.

  15. LDA+ U calculation of structural and thermodynamic properties of Ce2O3

    Science.gov (United States)

    Zhu, Bo; Cheng, Yan; Niu, Zhen-Wei; Zhou, Meng; Gong, Min

    2014-08-01

    We investigated the structure and thermodynamic properties of the hexagonal Ce2O3 by using LDA+ U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2O3. When U = 6 eV the calculated volume (538 Bohr3) at 300 K agrees well with the experimental value (536 Bohr3). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.

  16. 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.

  17. 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)

  18. Decay Constants of Vector Mesons

    Institute of Scientific and Technical Information of China (English)

    LI Heng-Mei; WAN Shao-Long

    2008-01-01

    @@ The light vector mesons are studied within the framework of the Bethe-Salpeter equation with the vector-vectortype flat-bottom potential The Bethe-Salpeter wavefunctions and the decay constants of the vector mesons are obtained. All the obtained results, fρ, fφ, and fΚ* , are in agreement with the experimental values, respectively.

  19. Ab initio calculations of phonon dispersion and lattice dynamics in TlGaTe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Jafarova, Vusala; Orudzhev, Guseyn; Alekperov, Oktay; Mamedov, Nazim; Abdullayev, Nadir; Najafov, Arzu [Institute of Physics (Innovation Sector), 33 H. Javid ave, Baku 1143 (Azerbaijan); Paucar, Raul [Institute of Physics (Innovation Sector), 33 H. Javid ave, Baku 1143 (Azerbaijan); Chiba Institute of Technology, 2-17-1 Tsudanuma, Narashino, Chiba 275-0016 (Japan); Shim, YongGu [Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531 (Japan); Wakita, Kazuki [Chiba Institute of Technology, 2-17-1 Tsudanuma, Narashino, Chiba 275-0016 (Japan)

    2015-06-15

    This work reports the results of DFT-based calculations of phonon spectra of TlGaTe{sub 2}. The dispersion of phonon bands was calculated along the directions of Brillouin zone (BZ) that include symmetry points. The calculated phonon frequencies at the centre of BZ were compared with those obtained by Raman spectroscopy with the aid of a confocal laser microscopy system. A fairly good agreement between the calculated and experimental data was found. Complimentary, molar heat capacity at constant volume and Debye temperature were calculated in the range 5/500 K on the base of the obtained phonon density of states. The obtained temperature dependencies were compared with available experimental data.The results of comparison were satisfactory. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Renormalized Volumes with Boundary

    CERN Document Server

    Gover, A Rod

    2016-01-01

    We develop a general regulated volume expansion for the volume of a manifold with boundary whose measure is suitably singular along a separating hypersurface. The expansion is shown to have a regulator independent anomaly term and a renormalized volume term given by the primitive of an associated anomaly operator. These results apply to a wide range of structures. We detail applications in the setting of measures derived from a conformally singular metric. In particular, we show that the anomaly generates invariant (Q-curvature, transgression)-type pairs for hypersurfaces with boundary. For the special case of anomalies coming from the volume enclosed by a minimal hypersurface ending on the boundary of a Poincare--Einstein structure, this result recovers Branson's Q-curvature and corresponding transgression. When the singular metric solves a boundary version of the constant scalar curvature Yamabe problem, the anomaly gives generalized Willmore energy functionals for hypersurfaces with boundary. Our approach ...

  1. Constant-bandwidth constant-temperature hot-wire anemometer.

    Science.gov (United States)

    Ligeza, P

    2007-07-01

    A constant-temperature anemometer (CTA) enables the measurement of fast-changing velocity fluctuations. In the classical solution of CTA, the transmission band is a function of flow velocity. This is a minor drawback when the mean flow velocity does not significantly change, though it might lead to dynamic errors when flow velocity varies over a considerable range. A modification is outlined, whereby an adaptive controller is incorporated in the CTA system such that the anemometer's transmission band remains constant in the function of flow velocity. For that purpose, a second feedback loop is provided, and the output signal from the anemometer will regulate the controller's parameters such that the transmission bandwidth remains constant. The mathematical model of a CTA that has been developed and model testing data allow a through evaluation of the proposed solution. A modified anemometer can be used in measurements of high-frequency variable flows in a wide range of velocities. The proposed modification allows the minimization of dynamic measurement errors.

  2. 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.

  3. Leptonic decay-constant ratio $f_K/f_\\pi$ from clover-improved $N_f=2+1$ QCD

    CERN Document Server

    Scholz, Enno E

    2016-01-01

    The leptonic decay-constant ratio $f_K/f_\\pi$ is calculated from lattice-QCD simulations using $N_f=2+1$ dynamical fermion flavors in the clover-improved formulation and 2-HEX smearing. The simulations were performed for a range of mass-degenerate light quarks including the physical point and at various lattice couplings and volumes, allowing to quantify all relevant sources of systematic uncertainties for our final number of the decay-constant ratio. Utilizing input from chiral perturbation theory, we also quote the charged decay-constant ratio $f_{K^\\pm}/f_{\\pi^\\pm}$. With further input from super-allowed nuclear $\\beta$-decays, eventually we obtain an estimate for the CKM-matrix element $V_{\\rm us}$.

  4. Volume Entropy

    CERN Document Server

    Astuti, Valerio; Rovelli, Carlo

    2016-01-01

    Building on a technical result by Brunnemann and Rideout on the spectrum of the Volume operator in Loop Quantum Gravity, we show that the dimension of the space of the quadrivalent states --with finite-volume individual nodes-- describing a region with total volume smaller than $V$, has \\emph{finite} dimension, bounded by $V \\log V$. This allows us to introduce the notion of "volume entropy": the von Neumann entropy associated to the measurement of volume.

  5. Three pion nucleon coupling constants

    CERN Document Server

    Arriola, E Ruiz; Perez, R Navarro

    2016-01-01

    There exist four pion nucleon coupling constants, $f_{\\pi^0, pp}$, $-f_{\\pi^0, nn}$, $f_{\\pi^+, pn} /\\sqrt{2}$ and $ f_{\\pi^-, np} /\\sqrt{2}$ which coincide when up and down quark masses are identical and the electron charge is zero. While there is no reason why the pion-nucleon-nucleon coupling constants should be identical in the real world, one expects that the small differences might be pinned down from a sufficiently large number of independent and mutually consistent data. Our discussion provides a rationale for our recent determination $$f_p^2 = 0.0759(4) \\, , \\quad f_{0}^2 = 0.079(1) \\,, \\quad f_{c}^2 = 0.0763(6) \\, , $$ based on a partial wave analysis of the $3\\sigma$ self-consistent nucleon-nucleon Granada-2013 database comprising 6713 published data in the period 1950-2013.

  6. Time-Varying Fundamental Constants

    Science.gov (United States)

    Olive, Keith

    2003-04-01

    Recent data from quasar absorption systems can be interpreted as arising from a time variation in the fine-structure constant. However, there are numerous cosmological, astro-physical, and terrestrial bounds on any such variation. These includes bounds from Big Bang Nucleosynthesis (from the ^4He abundance), the Oklo reactor (from the resonant neutron capture cross-section of Sm), and from meteoretic lifetimes of heavy radioactive isotopes. The bounds on the variation of the fine-structure constant are significantly strengthened in models where all gauge and Yukawa couplings vary in a dependent manner, as would be expected in unified theories. Models which are consistent with all data are severly challenged when Equivalence Principle constraints are imposed.

  7. Third order finite volume evolution Galerkin (FVEG) methods for two-dimensional wave equation system

    OpenAIRE

    Lukácová-Medvid'ová, Maria; Warnecke, Gerald; Zahaykah, Yousef

    2003-01-01

    The subject of the paper is the derivation and analysis of third order finite volume evolution Galerkin schemes for the two-dimensional wave equation system. To achieve this the first order approximate evolution operator is considered. A recovery stage is carried out at each level to generate a piecewise polynomial approximation from the piecewise constants, to feed into the calculation of the fluxes. We estimate the truncation error and give numerical examples to demonstrate the higher order...

  8. Computational study on Kerr constants of neutral and ionized gases

    Science.gov (United States)

    Sato, M.; Kumada, A.; Hidaka, K.

    2015-08-01

    In order to quantitatively examine the measurement capability of Poisson's field using electro-optic Kerr-effect (EOKE), Kerr constants of neutral molecules and ions are examined by means of first principle calculations. We have systematically computed Kerr constants of neutral molecules and ions of several molecular symmetry groups, with consistent theory level and basis sets. Computed Kerr constants of neutral molecules (N2, CO2, SF6, and CF3I) ranging across two orders of magnitudes are within 50% error of the experimental values, which are comparable to the scattering between experimental values itself. The results show that SF6 has smaller Kerr constant due to its high molecular symmetry compared to those of N2 and CO2. In contrast, CF3I has large Kerr constant due to its permanent dipole. Computed Kerr constants for anions are larger by two orders of magnitude than those of neutral molecules, probably due to the shielding effect. For cations, the opposite holds true; however, due to anisotropic polarizability, computed Kerr constants for some cations are comparable to neutral molecules, while others show smaller values. The ratio of Kerr constants of ions to those of neutral molecules are at most 102; EOKE is valid for measuring electric field in weakly ionized gas whose ionization degree is smaller than 10-3.

  9. 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.

  10. 离心泵叶轮全流道非定常数值计算及粒子图像测速试验%Unsteady constant value calculation and particle image velocimetry experiment in full passages of centrifugal pump impeller

    Institute of Scientific and Technical Information of China (English)

    代翠; 董亮; 刘厚林; 孔繁余; 王凯

    2013-01-01

    goal, mainly due to the limitation of the test conditions. So, there was improving space in flow measurement for all flow passages of a centrifugal pump impeller. On the other hand, most of numerical results were usually validated by performance test, which was worth further verification through the PIV test. In this study, a special PIV system and a shrouded centrifugal pump impeller were designed and then the flow performance inside six rotating passages of the pump was detailedly measured using the PIV. The absolute velocity and relative velocity fields of six passages in an impeller were successfully measured under different working conditions. Relative velocity fields were also computed with the standard k-εturbulence model of three-dimensional Reynolds-averaged Navier-Stokes equations and a commercial solver fluent software was used to divide grids. The unsteady constant value calculation results were confirmed by the performance experiment, the maximum error of head was only 4.62% with allowable acceptance. From the velocity and relative velocity measurements, the different flow patterns in the two passages near the tongue and the other passages were revealed. At the flow passage close to the tongue, the absolute velocity was reduced with the increasing of the flow rate since vortex, or backflow appeared at the zone. At larger flow rate, the relative velocity at the passage close to tongue was significantly larger than that at the other passages. The flow field distribution showed more obvious differences apart from design conditions. And there existed dead zone whose relative velocity was small at the two passages near the tongue, and its area was increased with the increase of flow rate. The results showed that relative velocity distribution trend of numerical calculation and experimental results under design conditions was in agreement, and relative velocity value of that was different. The study demonstrates that the PIV technique is efficient method to

  11. 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.

  12. Why isn't the solar constant a constant?

    CERN Document Server

    Li, K J; Xu, J C; Gao, P X; Yang, L H; Liang, H F; Zhan, L S

    2012-01-01

    In order to probe the mechanism of variations of the Solar Constant on the inter-solar-cycle scale, total solar irradiance (TSI, the so-called Solar Constant) in the time interval of 7 November 1978 to 20 September 2010 is decomposed into three components through the empirical mode decomposition and time-frequency analyses. The first component is the rotation signal, counting up to 42.31% of the total variation of TSI, which is understood to be mainly caused by large magnetic structures, including sunspot groups. The second is an annual-variation signal, counting up to 15.17% of the total variation, the origin of which is not known at this point in time. Finally, the third is the inter-solar-cycle signal, counting up to 42.52%, which are inferred to be caused by the network magnetic elements in quiet regions, whose magnetic flux ranges from $(4.27-38.01)\\times10^{19}$ Mx.

  13. Fine-structure constant: Is it really a constant?

    Science.gov (United States)

    Bekenstein, Jacob D.

    1982-03-01

    It is often claimed that the fine-structure "constant" α is shown to be strictly constant in time by a variety of astronomical and geophysical results. These constrain its fractional rate of change α˙α to at least some orders of magnitude below the Hubble rate H0. We argue that the conclusion is not as straightforward as claimed since there are good physical reasons to expect α˙α<

  14. 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.

  15. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  16. Low Energy Constants from Kl4 Form-Factors

    CERN Document Server

    Amorós, G; Talavera, P

    2000-01-01

    We have calculated the form-factors F and G in K ---> pi pi e nu decays (Kl4) to two-loop order in Chiral Perturbation Theory (ChPT). Combining this together with earlier two-loop calculations an updated set of values for the L's, the ChPT constants at p^4, is obtained. We discuss the uncertainties in the determination and the changes compared to previous estimates.

  17. Dimensionless constants, cosmology and other dark matters

    CERN Document Server

    Tegmark, M; Rees, M; Wilczek, F; Tegmark, Max; Aguirre, Anthony; Rees, Martin; Wilczek, Frank

    2006-01-01

    We identify 31 dimensionless physical constants required by particle physics and cosmology, and emphasize that both microphysical constraints and selection effects might help elucidate their origin. Axion cosmology provides an instructive example, in which these two kinds of arguments must both be taken into account, and work well together. If a Peccei-Quinn phase transition occurred before or during inflation, then the axion dark matter density will vary from place to place with a probability distribution. By calculating the net dark matter halo formation rate as a function of all four relevant cosmological parameters and assessing other constraints, we find that this probability distribution, computed at stable solar systems, is arguably peaked near the observed dark matter density. If cosmologically relevant WIMP dark matter is discovered, then one naturally expects comparable densities of WIMPs and axions, making it important to follow up with precision measurements to determine whether WIMPs account for ...

  18. Measuring the RC time constant with Arduino

    Science.gov (United States)

    Pereira, N. S. A.

    2016-11-01

    In this work we use the Arduino UNO R3 open source hardware platform to assemble an experimental apparatus for the measurement of the time constant of an RC circuit. With adequate programming, the Arduino is used as a signal generator, a data acquisition system and a basic signal visualisation tool. Theoretical calculations are compared with direct observations from an analogue oscilloscope. Data processing and curve fitting is performed on a spreadsheet. The results obtained for the six RC test circuits are within the expected interval of values defined by the tolerance of the components. The hardware and software prove to be adequate to the proposed measurements and therefore adaptable to a laboratorial teaching and learning context.

  19. String Phenomenology and the Cosmological Constant

    CERN Document Server

    de Alwis, S P

    2007-01-01

    It is argued that classical string solutions should not be fine tuned to have a positive cosmological constant (CC) at the observed size, since even the quantum corrections from standard model effects will completely negate any classical string theory solution with such a CC. In fact it is even possible that there is no need at all for any ad hoc uplifting term in the potential since these quantum effects may well take care of this. Correspondingly any calculation of the parameters of the MSSM has to be rethought to take into account the evolution of the CC. This considerably complicates the issue since the initial conditions for RG evolution of these parameters are determined by the final condition on the CC! The Anthropic Principle is of no help in addressing these issues.

  20. Calculation of live tree timber volume based on particle swarm optimization and support vector regression%基于支持向量机优化粒子群算法的活立木材积测算

    Institute of Scientific and Technical Information of China (English)

    焦有权; 赵礼曦; 邓欧; 徐伟恒; 冯仲科

    2013-01-01

    材积模型是编制立木材积表的关键,通常用经验材积方程来预测材积量。由于树木生长具有不确定性,传统的材积方程很难有效地对模型的复杂性和多样性做出测算,导致目前活立木材积测算的准确率较低。为了提高活立木材积的测算准确率,将粒子群(particle swarm optimization,PSO)算法引入到活立木材积模型中,并用支持向量回归机(support vector machine,SVM)优化参数。PSO-SVM将活立木胸径和树高数据输入到SVM中学习,将SVM参数作为PSO中的粒子,把活立木实测材积值作为PSO的目标函数,然后通过粒子之间相互协作得到 SVM 最优参数,对活立木测算材积值进行模型测算并采用实测材积值验证。论文应用电子经纬仪与人工量测立木地径、胸径相结合的方法,通过软件计算求得400组树高、树干材积值;然后对300组数据集以活立木胸径和树高作为输入数据,材积为输出数据,采用粒子群耦合支持向量机(PSO-SVM)算法训练得到模型,并用100组数据进行预测;最后引用经典Spurr材积模型算法、BP神经网络算法和PSO-SVM算法进行了对比,其结果表明,PSO-SVM算法预测准确率最高,预测值与实测值间复相关系数达0.91,平均误差率为0.58%。%Establishment of each tree species volume table is an important research subject in forest management. Accurate tree tables were used to determine the forest reserves. Moreover, these tree tables were applied to provide precise forest management decision making references for the forestry center and local forestry authorities. However, because of the difference of increment between different tree species, live tree tables must be revised every 10 years in China. Previously, to establish tree tables, sample trees were selected in the local area according the corresponding rules, and these sample trees were cut down and divided into

  1. Cryptography in constant parallel time

    CERN Document Server

    Applebaum, Benny

    2013-01-01

    Locally computable (NC0) functions are 'simple' functions for which every bit of the output can be computed by reading a small number of bits of their input. The study of locally computable cryptography attempts to construct cryptographic functions that achieve this strong notion of simplicity and simultaneously provide a high level of security. Such constructions are highly parallelizable and they can be realized by Boolean circuits of constant depth.This book establishes, for the first time, the possibility of local implementations for many basic cryptographic primitives such as one-way func

  2. Henry's law constants of polyols

    Directory of Open Access Journals (Sweden)

    S. Compernolle

    2014-05-01

    Full Text Available Henry's law constants (HLC are derived for several polyols bearing between 2 and 6 hydroxyl groups, based on literature data for water activity, vapour pressure and/or solubility. Depending on the case, infinite dilution activity coefficients (IDACs, solid state pressures or activity coefficient ratios are obtained as intermediary results. For most compounds, these are the first values reported, while others compare favourably with literature data in most cases. Using these values and those from a previous work (Compernolle and Müller, 2014, an assessment is made on the partitioning of polyols, diacids and hydroxy acids to droplet and aqueous aerosol.

  3. Exact constants in approximation theory

    CERN Document Server

    Korneichuk, N

    1991-01-01

    This book is intended as a self-contained introduction for non-specialists, or as a reference work for experts, to the particular area of approximation theory that is concerned with exact constants. The results apply mainly to extremal problems in approximation theory, which in turn are closely related to numerical analysis and optimization. The book encompasses a wide range of questions and problems: best approximation by polynomials and splines; linear approximation methods, such as spline-approximation; optimal reconstruction of functions and linear functionals. Many of the results are base

  4. Some Debye temperatures from single-crystal elastic constant data

    Science.gov (United States)

    Robie, R.A.; Edwards, J.L.

    1966-01-01

    The mean velocity of sound has been calculated for 14 crystalline solids by using the best recent values of their single-crystal elastic stiffness constants. These mean sound velocities have been used to obtain the elastic Debye temperatures ??De for these materials. Models of the three wave velocity surfaces for calcite are illustrated. ?? 1966 The American Institute of Physics.

  5. Decay constants in soft wall AdS/QCD revisited

    Directory of Open Access Journals (Sweden)

    Nelson R.F. Braga

    2016-12-01

    We show here that a modified framework of soft wall AdS/QCD involving an additional dimensionfull parameter, associated with an ultraviolet energy scale, provides decay constants decreasing with radial excitation level. In this version of the soft wall model the two point function of gauge theory operators is calculated at a finite position of the anti-de Sitter space radial coordinate.

  6. String field theory solution corresponding to constant background magnetic field

    CERN Document Server

    Ishibashi, Nobuyuki; Takahashi, Tomohiko

    2016-01-01

    Following the method recently proposed by Erler and Maccaferri, we construct solutions to the equation of motion of Witten's cubic string field theory, which describe constant magnetic field background. We study the boundary condition changing operators relevant to such background and calculate the operator product expansions of them. We obtain solutions whose classical action coincide with the Born-Infeld action.

  7. Temperature and size-dependent Hamaker constants for metal nanoparticles

    Science.gov (United States)

    Jiang, K.; Pinchuk, P.

    2016-08-01

    Theoretical values of the Hamaker constant have been calculated for metal nanoparticles using Lifshitz theory. The theory describes the Hamaker constant in terms of the permittivity of the interacting bodies. Metal nanoparticles exhibit an internal size effect that alters the dielectric permittivity of the particle when its size falls below the mean free path of the conducting electrons. This size dependence of the permittivity leads to size-dependence of the Hamaker constant for metal nanoparticles. Additionally, the electron damping and the plasma frequency used to model the permittivity of the particle exhibit temperature-dependence, which lead to temperature dependence of the Hamaker constant. In this work, both the size and temperature dependence for gold, silver, copper, and aluminum nanoparticles is demonstrated. The results of this study might be of interest for studying the colloidal stability of nanoparticles in solution.

  8. Cosmological constant and curved 5D geometry

    CERN Document Server

    Ito, M

    2002-01-01

    We study the value of cosmological constant in de Sitter brane embedded in five dimensions with positive, vanishing and negative bulk cosmological constant. In the case of negative bulk cosmological constant, we show that not zero but tiny four-dimensional cosmological constant can be realized by tiny deviation from bulk curvature of the Randall-Sundrum model.

  9. Determination of Optical Constants of Polystyrene Films from IR Reflection-Absorption Spectra

    Directory of Open Access Journals (Sweden)

    Simion Jitian

    2010-09-01

    Full Text Available Determination of The transmittance values measured in IR reflectionabsorption (RA spectra were used to determine the optical constants of dielectric films laid on solid substrates. In order to obtain the optical constants of polystyrene films laid on steel we used dispersion analysis. In this case, the optical constants are obtained from IR spectrum recorded at a single incidence angle. The use of dispersion analysis offers the advantage of processing a large volume of data.

  10. The fundamental constants a mystery of physics

    CERN Document Server

    Fritzsch, Harald

    2009-01-01

    The speed of light, the fine structure constant, and Newton's constant of gravity — these are just three among the many physical constants that define our picture of the world. Where do they come from? Are they constant in time and across space? In this book, physicist and author Harald Fritzsch invites the reader to explore the mystery of the fundamental constants of physics in the company of Isaac Newton, Albert Einstein, and a modern-day physicist

  11. A general formalism for phase space calculations

    Science.gov (United States)

    Norbury, John W.; Deutchman, Philip A.; Townsend, Lawrence W.; Cucinotta, Francis A.

    1988-01-01

    General formulas for calculating the interactions of galactic cosmic rays with target nuclei are presented. Methods for calculating the appropriate normalization volume elements and phase space factors are presented. Particular emphasis is placed on obtaining correct phase space factors for 2-, and 3-body final states. Calculations for both Lorentz-invariant and noninvariant phase space are presented.

  12. Determination of the Hubble Constant Using Cepheids

    CERN Document Server

    Abdel-Sabour, Mohamed; Issa, Issa Ali; El-Nawawy, Mohamed Saleh; Kordi, Ayman; Almostafa, Zaki; El-Said, Ahmad Essam; Ali, Gamal Bakr

    2014-01-01

    This paper introduces a statistical treatment to use Cepheid variable stars as distance indicators. The expansion rate of the Universe is also studied here through deriving the value of the Hubble constant H0. A Gaussian function approximation is proposed to fit the absolute magnitude and period of Cepheid variables in our galaxy. The calculations are carried out on samples of Cepheids observed in 23 galaxies to derive the distance modulus (DM) of these galaxies based on the frequency distributions of their periods and intrinsic apparent magnitudes. The DM is the difference between the apparent magnitude for extragalactic Cepheids and the absolute magnitude of the galactic Cepheids at maximum number. It is calculated by using the comparison of the period distribution of Cepheids in our galaxy and in other galaxies. This method is preferred due to its simplicity to use and its efficiency in providing reliable DM. A linear fit with correlation coefficient of 99.68% has been found between the published distance ...

  13. Coupling constant in dispersive model

    Indian Academy of Sciences (India)

    R Saleh-Moghaddam; M E Zomorrodian

    2013-11-01

    The average of the moments for event shapes in + - → hadrons within the context of next-to-leading order (NLO) perturbative QCD prediction in dispersive model is studied. Moments used in this article are $\\langle 1 - T \\rangle, \\langle ρ \\rangle, \\langle B_{T} \\rangle$ and $\\langle B_{W} \\rangle$. We extract , the coupling constant in perturbative theory and α0 in the non-perturbative theory using the dispersive model. By fitting the experimental data, the values of $(M_{Z^{°}})$ = 0.1171 ± 0.00229 and 0 ($_{I} = 2{\\text{GeV}}$) = 0.5068 ± 0.0440 are found. Our results are consistent with the above model. Our results are also consistent with those obtained from other experiments at different energies. All these features are explained in this paper.

  14. Constant Proportion Debt Obligations (CPDOs)

    DEFF Research Database (Denmark)

    Cont, Rama; Jessen, Cathrine

    2012-01-01

    be made arbitrarily small—and thus the credit rating arbitrarily high—by increasing leverage, but the ratings obtained strongly depend on assumptions on the credit environment (high spread or low spread). More importantly, CPDO loss distributions are found to exhibit a wide range of tail risk measures......Constant Proportion Debt Obligations (CPDOs) are structured credit derivatives that generate high coupon payments by dynamically leveraging a position in an underlying portfolio of investment-grade index default swaps. CPDO coupons and principal notes received high initial credit ratings from...... the major rating agencies, based on complex models for the joint transition of ratings and spreads for all names in the underlying portfolio. We propose a parsimonious model for analysing the performance of CPDO strategies using a top-down approach that captures the essential risk factors of the CPDO. Our...

  15. Henry's law constants of polyols

    Directory of Open Access Journals (Sweden)

    S. Compernolle

    2014-12-01

    Full Text Available Henry's law constants (HLC are derived for several polyols bearing between 2 and 6 hydroxyl groups, based on literature data for water activity, vapour pressure and/or solubility. While deriving HLC and depending on the case, also infinite dilution activity coefficients (IDACs, solid state vapour pressures or activity coefficient ratios are obtained as intermediate results. An error analysis on the intermediate quantities and the obtained HLC is included. For most compounds, these are the first values reported, while others compare favourably with literature data in most cases. Using these values and those from a previous work (Compernolle and Müller, 2014, an assessment is made on the partitioning of polyols, diacids and hydroxy acids to droplet and aqueous aerosol.

  16. Omnidirectional antenna having constant phase

    Energy Technology Data Exchange (ETDEWEB)

    Sena, Matthew

    2017-04-04

    Various technologies presented herein relate to constructing and/or operating an antenna having an omnidirectional electrical field of constant phase. The antenna comprises an upper plate made up of multiple conductive rings, a lower ground-plane plate, a plurality of grounding posts, a conical feed, and a radio frequency (RF) feed connector. The upper plate has a multi-ring configuration comprising a large outer ring and several smaller rings of equal size located within the outer ring. The large outer ring and the four smaller rings have the same cross-section. The grounding posts ground the upper plate to the lower plate while maintaining a required spacing/parallelism therebetween.

  17. 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

  18. Making use of the mixing-volume-equivalent-pipe concept for estimating transmix in complex batch transfers

    Energy Technology Data Exchange (ETDEWEB)

    Melo, Simone Rodrigues de [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Dept. de Engenharia Mecanica; Rachid, Felipe Bastos de Freitas [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Lab. de Transporte de Liquido e Gas

    2009-07-01

    This paper presents a new concept - the mixing-volume-equivalent-pipe concept (MVEPC) - which is used to compute transmix volumes in complex batch transfers in an easy, quickly and very simple way. By taking advantage of the MVEPC, the mixing volume of a transfer carried out with varying flow rate can be calculated as if it had a unique constant flow rate. To illustrate the applicability of the proposed methodology, a numerical example is presented for a transfer of typical products. The transmix volumes predicted by the MVEPC are compared with those obtained by solving the non-linear initial-value problem for the dispersion of matter parabolic equation. The excellent agreement observed between these two methods, with relative error up to a maximum of 3.57%, enables the use of the MVEPC as a promising tool for estimating transmix volumes in real world batch transfer operations. (author)

  19. Tunnelling with a negative cosmological constant

    Science.gov (United States)

    Gibbons, G. W.

    1996-02-01

    The point of this paper is to see what light new results in hyperbolic geometry may throw on gravitational entropy and whether gravitational entropy is relevant for the quantum origin of the universe. We introduce some new gravitational instantons which mediate the birth from nothing of closed universes containing wormholes and suggest that they may contribute to the density matrix of the universe. We also discuss the connection between their gravitational action and the topological and volumetric entropies introduced in hyperbolic geometry. These coincide for hyperbolic 4-manifolds, and increase with increasing topological complexity of the 4-manifold. We raise the question of whether the action also increases with the topological complexity of the initial 3-geometry, measured either by its 3-volume or its Matveev complexity. We point out, in distinction to the non-supergravity case, that universes with domains of negative cosmological constant separated by supergravity domain walls cannot be born from nothing. Finally we point out that our wormholes provide examples of the type of Perpetual Motion machines envisaged by Frolov and Novikov.

  20. Some reservoir engineering calculations for the vapor-dominated system at Larderello, Italy

    Science.gov (United States)

    Nathenson, Manuel

    1975-01-01

    Various reservoir properties are calculated for the Larderello vapor-dominated system using available published data. Bottom-hole flowing properties are calculated from measured wellhead data. Whereas wellhead temperatures measured at a particular time tend to change systematically with changes in flow and pressure, calculated bottom-hole temperatures tend to be constant for two sample wells; while for a third, bottom-hole temperatures decrease with increasing flow. Bottom-hole temperatures calculated from wellhead data taken over several years can be constant, increase, or decrease for particular wells. A steady-state model for steam flow to a well is used with calculated bottom-hole data to show that the effect of non-Darcy flow is important. The initial mass of fluid in place for the northeast zone of Larderello (56 km2) is estimated, using data on shut-in pressures and total mass production. Reservoir thickness needed to store this mass of fluid is calculated as a function of porosity and initial fraction of water in pores. Representative values are 19 km of thickness, assuming 5% porosity with steam alone, and 832 m, assuming 20% porosity and 10% of pore volume as liquid water.

  1. Higgs inflation and the cosmological constant

    Energy Technology Data Exchange (ETDEWEB)

    Jegerlehner, Fred [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

    2014-02-15

    The Higgs not only induces the masses of all SM particles, the Higgs, given its special mass value, is the natural candidate for the inflaton and in fact is ruling the evolution of the early universe, by providing the necessary dark energy which remains the dominant energy density. SM running couplings not only allow us to extrapolate SM physics up to the Planck scale, but equally important they are triggering the Higgs mechanism. This is possible by the fact that the bare mass term in the Higgs potential changes sign at about μ{sub 0}≅1.40 x 10{sup 16} GeV and in the symmetric phase is enhanced by quadratic terms in the Planck mass. Such a huge Higgs mass term is able to play a key role in triggering inflation in the early universe. In this article we extend our previous investigation by working out the details of a Higgs inflation scenario. We show how different terms contributing to the Higgs Lagrangian are affecting inflation. Given the SM and its extrapolation to scales μ>μ{sub 0} we find a calculable cosmological constant V(0) which is weakly scale dependent and actually remains large during inflation. This is different to the Higgs fluctuation field dependent ΔV(φ), which decays exponentially during inflation, and actually would not provide a sufficient amount of inflation. The fluctuation field has a different effective mass which shifts the bare Higgs transition point to a lower value μ'{sub 0} ≅7.7 x 10{sup 14} GeV. The vacuum energy V(0) being proportional to M{sub Pl}{sup 4} has a coefficient which vanishes near the Higgs transition point, such that the bare and the renormalized cosmological constant match at this point. The role of the Higgs in reheating and baryogenesis is emphasized.

  2. A Variant of Davenport's Constant

    Indian Academy of Sciences (India)

    R Thangadurai

    2007-05-01

    Let be a prime number. Let be a finite abelian -group of exponent (written additively) and be a non-empty subset of $]n[:=\\{1,2,\\ldots,n\\}$ such that elements of are incongruent modulo and non-zero modulo . Let $k ≥ D(G)/|A|$ be any integer where () denotes the well-known Davenport’s constant. In this article, we prove that for any sequence $g_1,g_2,\\ldots,g_k$ (not necessarily distinct) in , one can always extract a subsequence $g_{i_1},g_{i_2},\\ldots,g_{i_l}$ with $1 ≤ l ≤ k$ such that $$\\sum\\limits_{j=1}^l a_j g_{i_j}=0 \\text{in} G,$$ where $a_j\\in A$ for all . We provide examples where this bound cannot be improved. Furthermore, for the cyclic groups, we prove some sharp results in this direction. In the last section, we explore the relation between this problem and a similar problem with prescribed length. The proof of Theorem 1 uses group-algebra techniques, while for the other theorems, we use elementary number theory techniques.

  3. Statistical Modelling of the Soil Dielectric Constant

    Science.gov (United States)

    Usowicz, Boguslaw; Marczewski, Wojciech; Bogdan Usowicz, Jerzy; Lipiec, Jerzy

    2010-05-01

    The dielectric constant of soil is the physical property being very sensitive on water content. It funds several electrical measurement techniques for determining the water content by means of direct (TDR, FDR, and others related to effects of electrical conductance and/or capacitance) and indirect RS (Remote Sensing) methods. The work is devoted to a particular statistical manner of modelling the dielectric constant as the property accounting a wide range of specific soil composition, porosity, and mass density, within the unsaturated water content. Usually, similar models are determined for few particular soil types, and changing the soil type one needs switching the model on another type or to adjust it by parametrization of soil compounds. Therefore, it is difficult comparing and referring results between models. The presented model was developed for a generic representation of soil being a hypothetical mixture of spheres, each representing a soil fraction, in its proper phase state. The model generates a serial-parallel mesh of conductive and capacitive paths, which is analysed for a total conductive or capacitive property. The model was firstly developed to determine the thermal conductivity property, and now it is extended on the dielectric constant by analysing the capacitive mesh. The analysis is provided by statistical means obeying physical laws related to the serial-parallel branching of the representative electrical mesh. Physical relevance of the analysis is established electrically, but the definition of the electrical mesh is controlled statistically by parametrization of compound fractions, by determining the number of representative spheres per unitary volume per fraction, and by determining the number of fractions. That way the model is capable covering properties of nearly all possible soil types, all phase states within recognition of the Lorenz and Knudsen conditions. In effect the model allows on generating a hypothetical representative of

  4. Ultrasonic Pulse Propagation in Constant-Group-Velocity Media.

    Science.gov (United States)

    1982-06-01

    Results are presented of calculations made of distortion experienced by ultrasonic pulses in transmission through dispersive constant-group-velocity media, and the effects that it may have on velocity measurements. Three types of pulses were considered; a pulsed sine wave of constant amplitude, a pulsed sine wave with amplitude varying as sine-squared, and a rectangular pulse. It is shown that the individual waves in the pulsed sine waves move with the phase velocity of a continuous wave, and the envelope moves with the group velocity

  5. 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.

  6. Capacitive Cells for Dielectric Constant Measurement

    Science.gov (United States)

    Aguilar, Horacio Munguía; Maldonado, Rigoberto Franco

    2015-01-01

    A simple capacitive cell for dielectric constant measurement in liquids is presented. As an illustrative application, the cell is used for measuring the degradation of overheated edible oil through the evaluation of their dielectric constant.

  7. Temporal variation of coupling constants and nucleosynthesis

    CERN Document Server

    Oberhummer, Heinz; Fairbairn, M; Schlattl, H; Sharma, M M

    2003-01-01

    We investigate the triple-alpha process and the Oklo phenomenon to obtain constraints on possible cosmological time variations of fundamental constants. Specifically we study cosmological temporal constraints for the fine structure constant and nucleon and meson masses.

  8. Temporal variation of coupling constants and nucleosynthesis

    Science.gov (United States)

    Oberhummer, H.; Csótó, A.; Fairbairn, M.; Schlattl, H.; Sharma, M. M.

    2003-05-01

    We investigate the triple-alpha process and the Oklo phenomenon to obtain constraints on possible cosmological time variations of fundamental constants. Specifically we study cosmological temporal constraints for the fine structure constant and nucleon and meson masses.

  9. 基于C#编译研究温度对水处理出水量影响计算软件的开发%Development of a Program for Calculation of the Inlfuence of Temperature on Water Treatment Discharge Volume Based on C#

    Institute of Scientific and Technical Information of China (English)

    王历历

    2015-01-01

    This study focused on development of a program for calculation of the impact of temperature on water treatment discharge volume. Through collection and record of data, the statistical regression method was utilized to obtain the correlation function curve between the reverse-osmosis membrane temperature and water discharge volume of the water treatment system. Then, the program was compiled for calculation of the water treatment discharge volume under different temperature by using C# advanced programming language. The program could provide the necessary basis for the hospital to procure water treatment equipment and evaluate the replacement time of reverse-osmosis membrane.%本研究设计一个程序软件,用于计算血液透析中温度对水处理出水量的影响。通过数据采集与记录,使用统计回归方法得出水处理系统反渗透膜温度与出水量的几种函数关系曲线,利用C#高级程序编译语言,编写不同温度下水处理出水量的计算程序软件。该软件为医院采购水处理设备与评估反渗膜的更换时间提供必要的数据支持。

  10. Anodic aluminum oxide films formed in mixed electrolytes of oxalic and sulfuric acid and their optical constants

    Science.gov (United States)

    Zhao, Li-Rong; Wang, Jian; Li, Yan; Wang, Cheng-Wei; Zhou, Feng; Liu, Wei-Min

    2010-01-01

    Porous anodic aluminum oxide (AAO) films were fabricated electrochemically in the mixed electrolytes with various volume ratios of 0.3 M C 2H 2O 4 and 0.3 M H 2SO 4. The transmission spectra with the interference fringes were measured and the modified Swanepoel method was used to determine the optical constants of the free standing AAO films. The calculated thickness agrees well with the measured thickness from the FE-SEM images of the cross section, which indicates that the modified Swanepoel method is very fit for the determination of the optical constants of the free standing AAO films. Meantime, with the decrease of the volume ratio of C 2H 2O 4 and H 2SO 4, the refractive index and thickness of AAO films increase, but the extinction coefficient decreases. The optical band gap is appropriately fitted to the direct transition model proposed by Tauc in the strong-absorption region of investigated films, and is derived from Tauc's extrapolation. The reasons were investigated.

  11. Archives of ALGA. Volume 2

    OpenAIRE

    2005-01-01

    Volume 2 contains 3 articles: Ilir Berisha, Translation of Bäcklunds paper ”Surfaces of constant negative curvature”; Johan Erlandsson, "Survey of mathematical models in biology from point of view of Lie group analysis"; Niklas Säfström, "Group analysis of a tumour growth model"

  12. Vascular refilling is independent of volume overload in hemodialysis with moderate ultrafiltration requirements.

    Science.gov (United States)

    Kron, Susanne; Schneditz, Daniel; Leimbach, Til; Aign, Sabine; Kron, Joachim

    2016-07-01

    Introduction Blood volume changes and vascular refilling during hemodialysis (HD) and ultrafiltration (UF) have been assumed to depend on volume overload (Vo ). It was the aim to study the magnitude of vascular refilling in stable HD patients with moderate volume expansion in everyday dialysis using novel technical approaches. Methods Patients were studied during routine dialysis and UF based on clinical dry weight assessment. Pre-dialysis Vo was independently measured by bioimpedance spectroscopy. Vascular refilling volume (Vref ) was calculated as: Vref  = Vuf  - ΔV, where ΔV is the absolute blood volume change determined by on-line dialysate dilution using a commercial on-line hemodiafiltration machine incorporating a relative blood volume monitor, and where Vuf is the prescribed UF volume. Findings Thirty patients (dry weight: 81.0 ± 17.8 kg) were studied. Pre-dialysis Vo was 2.46 ± 1.45 L. Vuf was 2.27 ± 0.71 L, specific UF rate was 6.45 ± 2.43 mL/kg/h, and since ΔV was 0.66 ± 0.31 L, Vref was determined as 1.61 ± 0.58 L, corresponding to a constant refilling fraction (Fref ) of 70.6 ± 10.6%. Vref strongly correlated with Vuf (r(2)  = 0.82) but was independent of Vo and other volumes. Fref was also independent of Vo and other volumes normalized for various measures of body size. Discussion While vascular refilling and Fref is independent of Vo in treatments with moderate UF requirements, intravascular volume depletion increases with increasing UF requirements. The relationship between blood volume and Vo needs to be more closely examined in further studies to optimize volume control in everyday dialysis.

  13. Untangling Fixed Effects and Constant Regressors

    NARCIS (Netherlands)

    Klaassen, F.; Teulings, R.

    2015-01-01

    Fixed effects (FE) in panel data models overlap each other and prohibit the identification of the impact of "constant" regressors. Think of regressors that are constant across countries in a country-time panel with time FE. The traditional approach is to drop some FE and constant regressors by norma

  14. Searching for Kaprekar's constants: algorithms and results

    Directory of Open Access Journals (Sweden)

    Byron L. Walden

    2005-01-01

    Full Text Available We examine some new results on Kaprekar's constants, specifically establishing the unique 7-digit (in base 4 and 9-digit (in base 5 Kaprekar's constants and showing that there are no 15-, 21-, 27-, or 33-digit Kaprekar's constants.

  15. The photochemical time constants of minor constituents and their families in the middle atmosphere

    Science.gov (United States)

    Shimazaki, T.

    1984-01-01

    A comprehensive formula is worked out for the photochemical time constant of minor constituents in the middle atmosphere. The formula is particularly useful for evaluating the time constants for families of some chemical species that are strongly coupled by rapid exchange reactions. Height profiles of photochemical time constants are calculated for individual species and their families based on the chemical reaction rate constants recommended in the recent WMO and JPL reports. Potential exchange reactions among various family members are discussed, and the effects of the choice of family membership on the time constant are evaluated.

  16. Ground-penetrating radar studies in Svalbard aimed to the calculation of the ice volume of its glaciers:Estudios de georradar en Svalbard orientados al cálculo del volumen de hielo de sus glaciares

    OpenAIRE

    Navarro, Francisco; Lapazaran, Javier; Martin Espanol, Alba; Otero, Jaime

    2016-01-01

    During the period 1999-2014, the Group of Numerical Simulation in Sciences and Engineering of Universidad Politécnica de Madrid carried out many ground-penetrating radar campaigns in Svalbard, aimed to the study of glacier ice-thickness and the physical properties of glacier ice. The regions covered were Nordenskiöld Land, Wedel Jarlsberg Land, Sabine Land and Nordaustlandet. We here present a review of these works, focused on the aspects related to the estimate of the volume of individual gl...

  17. Calculating "g" from Acoustic Doppler Data

    Science.gov (United States)

    Torres, Sebastian; Gonzalez-Espada, Wilson J.

    2006-01-01

    Traditionally, the Doppler effect for sound is introduced in high school and college physics courses. Students calculate the perceived frequency for several scenarios relating a stationary or moving observer and a stationary or moving sound source. These calculations assume a constant velocity of the observer and/or source. Although seldom…

  18. Elastic and thermodynamic properties of c-BN from first-principles calculations

    Institute of Scientific and Technical Information of China (English)

    Hao Yan-Jun; Cheng Yan; Wang Yan-Ju; Chen Xiang-Rong

    2007-01-01

    The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity CV on pressure P and temperature T are also successfully obtained.

  19. TARGET DETECTION USING MULTI-RESOLUTION ANALYSIS AND HOLDER CONSTANT

    Institute of Scientific and Technical Information of China (English)

    Liu Wenyu; Li Hua; Zhu Guangxi

    2001-01-01

    Through analyzing the different height parameter of 3D surface between the artificial target and complex background based on the description of average Holder constant of fractional Brownian motion, a novel method of target detection based on wavelet transformation and Holder constant is proposed. The wavelet Holder constants are calculated and linearly interpolated in a series of images, the target is detected by testing the linearity errof The more accurate localization can be achieved using two images of the same region but with difIerent scaling parameters.The application results of this algorithm for target detection are also given, and show that this method has good performance of noise immunity. This method is also suitable for identifying specific targets in complex background.

  20. Regular Black Hole Metric with Three Constants of Motion

    CERN Document Server

    Johannsen, Tim

    2015-01-01

    According to the no-hair theorem, astrophysical black holes are uniquely characterized by their masses and spins and are described by the Kerr metric. Several parametric spacetimes which deviate from the Kerr metric have been proposed in order to test this theorem with observations of black holes in both the electromagnetic and gravitational-wave spectra. Such metrics often contain naked singularities or closed timelike curves in the vicinity of the compact objects that can limit the applicability of the metrics to compact objects that do not spin rapidly, and generally admit only two constants of motion. The existence of a third constant, however, can facilitate the calculation of observables, because the equations of motion can be written in first-order form. In this paper, I design a Kerr-like black hole metric which is regular everywhere outside of the event horizon, possesses three independent constants of motion, and depends nonlinearly on four free functions that parameterize potential deviations from ...

  1. Surface-active ionic liquids in micellar catalysis: impact of anion selection on reaction rates in nucleophilic substitutions† †Electronic supplementary information (ESI) available: Formulae for calculating aggregation parameters and fitting of kinetic constants and copies of NMR spectra. See DOI: 10.1039/c6cp00493h Click here for additional data file.

    Science.gov (United States)

    Cognigni, Alice; Gaertner, Peter; Zirbs, Ronald; Peterlik, Herwig; Prochazka, Katharina; Schröder, Christian

    2016-01-01

    A series of surface-active ionic liquids based on the 1-dodecyl-3-methylimidazolium cation and different anions such as halides and alkylsulfates was synthesized. The aggregation behavior of these ionic liquids in water was characterized by surface tension, conductivity measurements and UV-Vis spectroscopy in order to determine the critical micelle concentration (CMC) and to provide aggregation parameters. The determination of surface activity and aggregation properties of amphiphilic ionic liquids was accompanied by SAXS studies on selected surface-active ionic liquids. The application of these surface-active ionic liquids with different anions was tested in nucleophilic substitution reactions for the degradation of organophosphorus compounds. Kinetic studies via UV-Vis spectrophotometry showed a strong acceleration of the reaction in the micellar system compared to pure water. In addition, an influence of the anion was observed, resulting in a correlation between the anion binding to the micelle and the reaction rate constants, indicating that the careful choice of the surface-active ionic liquid can considerably affect the outcome of reactions. PMID:27121134

  2. Simulation of the Melting Volume in Thin Molybdenum Films as a Function of the Laser Pulse Duration

    Science.gov (United States)

    Sotrop, J.; Domke, M.; Kersch, A.; Huber, H. P.

    The interaction of a laser pulse with molybdenum is studied over a wide range of pulse durations from 5 fs to 100 ps using the two-temperature-model (TTM) at constant energy density. The TTM is used to calculate the electron and lattice temperature dynamics and the resulting melting volume. The results show, the maximum melting volume is reached at a pulse duration of 10 ps. The electron heat transfer is dominant for the ultra-short pulse regime below 10 ps, while the lattice heat transfer is influenced by longer pulse durations.

  3. Dielectric constant of NiO and LDA+U

    Science.gov (United States)

    Ye, Lin-Hui; Luo, Ning; Peng, Lian-Mao; Weinert, M.; Freeman, A. J.

    2013-02-01

    The local density approximation (LDA) and generalized gradient approximations (GGA) of density functional theory systematically overestimate the electronic polarizability of materials. We calculate the dielectric constant of NiO by the direct method and find, contrary to previous suggestions, that the LDA+U method reduces the polarization such that ɛ∞ decreases monotonically with increasing U. We illustrate the existence of a linear term in the effective exchange-correlation potential that counteracts the external electric field, thus demonstrating that the decrease of ɛ∞ is intrinsic to the LDA+U correction. The reduction of the polarization is due mostly to reduced orbital mixing between the unoccupied eg states and the occupied 2p states. Our work establishes LDA+U as a viable method for calculating the dielectric constants of correlated materials.

  4. A hypersonic aeroheating calculation method based on inviscid outer edge of boundary layer parameters

    Science.gov (United States)

    Meng, ZhuXuan; Fan, Hu; Peng, Ke; Zhang, WeiHua; Yang, HuiXin

    2016-12-01

    This article presents a rapid and accurate aeroheating calculation method for hypersonic vehicles. The main innovation is combining accurate of numerical method with efficient of engineering method, which makes aeroheating simulation more precise and faster. Based on the Prandtl boundary layer theory, the entire flow field is divided into inviscid and viscid flow at the outer edge of the boundary layer. The parameters at the outer edge of the boundary layer are numerically calculated from assuming inviscid flow. The thermodynamic parameters of constant-volume specific heat, constant-pressure specific heat and the specific heat ratio are calculated, the streamlines on the vehicle surface are derived and the heat flux is then obtained. The results of the double cone show that at the 0° and 10° angle of attack, the method of aeroheating calculation based on inviscid outer edge of boundary layer parameters reproduces the experimental data better than the engineering method. Also the proposed simulation results of the flight vehicle reproduce the viscid numerical results well. Hence, this method provides a promising way to overcome the high cost of numerical calculation and improves the precision.

  5. Determination of the dissociation constants of polyepoxysuccinic acid

    Institute of Scientific and Technical Information of China (English)

    Lihua ZHANG; Zhiliang ZHU; Yanling QIU; Ronghua ZHANG; Jianfu ZHAO

    2008-01-01

    The dissociation constants of polyepoxysucci-nic acid (PESA) were investigated in this study. Based on the potentiometric titration and the BEST program, the dissociation constants of PESA were determined. Considering the complexity of the dissociation of PESA in aqueous solution, several models were constructed to simulate the dissociation process of PESA. By compar-ison, the dissociation constants of PESA were obtained with model 4. The species distribution of PESA in aque-ous solution as a function of pH was also presented according to the experimental and calculation results. It showed that the H2L model with five basic structure units to describe the dissociation of PESA was reasonable, and the relevant constants had less error and better matching between the experimental and calculation data. The cor-responding values of pKai were 4.68 and 4.92, respectively, for H2L at 35℃ with ionic strength of 0.1 mol/L.

  6. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy; Draper, Terrence [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan that "understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, πNN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs, the strangeness and charmness, the meson mass

  7. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei; Draper, Terrence

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan [1] that \\understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out rst-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large scale computer simulation. We started out by calculating the nucleon form factors { electromagnetic [2], axial-vector [3], NN [4], and scalar [5] form factors, the quark spin contribution [6] to the proton spin, the strangeness magnetic moment [7], the quark orbital angular momentum [8], the quark momentum fraction [9], and the quark and glue decomposition of the proton momentum and angular momentum [10]. These rst round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical e ects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge con gurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations [11, 12]. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at 300 MeV and obtained the strange form factors [13], charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs [14], the strangeness and charmness [15], the

  8. The dissociation constant of water at extreme conditions

    Science.gov (United States)

    Gonzalez-Vazquez, Otto; Giacomazzi, Luigi; Pinilla, C.; Scandolo, Sandro

    2013-06-01

    Only one out of 107 water molecules is dissociated in liquid water at ambient conditions, but the concentration of dissociated molecules increases with pressure ad temperature, and water eventually reaches a fully dissociated state when pressure exceeds 50-100 GPa and temperature reaches a few thousand Kelvin. The behavior of the dissociation constant of water (pKa) at conditions intermediate between ambient and the fully dissociated state is poorly known. Yet, the water pKa is a parameter of primary importance in the aqueous geochemistry as it controls the solubility of ions in geological fluids. We present results of molecular dynamics calculations of the pKa water at extreme conditions. Free-energy differences between the undissociated and the dissociated state are calculated by thermodynamic integration along the dissociation path. The calculations are based on a recently developed all-atom polarizable force-field for water, parametrized on density-functional theory calculations.

  9. Light hadron spectrum and decay constants in quenched lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Allton, C.R.; Lellouch, L.; Sachrajda, C.T.; Wittig, H. (Physics Department, The University, Southampton SO9 5NH (United Kingdom)); Baxter, R.M.; Booth, S.P.; Bowler, K.C.; Henty, D.S.; Kenway, R.D.; McNeile, C.; Pendleton, B.J.; Richards, D.G.; Simone, J.N.; Simpson, A.D. (Department of Physics, The University of Edinburgh, Edinburgh EH9 3JZ (United Kingdom)); (UKQCD Collaboration)

    1994-01-01

    We present results for light hadrons composed of both degenerate and nondegenerate quarks in quenched lattice QCD. We calculate masses and decay constants using 60 gauge configurations with an [ital O]([ital a])-improved fermion action at [beta]=6.2. Using the [rho] mass to set the scale we find hadron masses within two to three standard deviations of the experimental values (given in parentheses): [ital m][sub [ital K

  10. $\\bar{\\psi} \\psi$-condensate in constant magnetic fields

    CERN Document Server

    Anguiano-Galicia, M de J; Raya, A

    2007-01-01

    We solve Dirac equation in the presence of a constant magnetic field in (3+1)- and (2+1)-dimensions. Quantizing the fermion field, we calculate $\\bar{\\psi} \\psi$-condensate from first principles for parity conserving and violating Lagrangians for arbitrary field strength. We make comparison with the results already known in the literature for some particular cases and point out the relevance of our work for possible physical applications.

  11. Theoretical calculations on structural and electronic properties of BGaAsBi alloys

    Science.gov (United States)

    Aslan, Metin; Yalcin, Battal G.; Ustundag, Mehmet; Bagci, Sadik

    2015-11-01

    The structural and electronic properties of cubic B x Ga1- x As1- y Bi y alloys with bismuth (Bi) concentration of 0.0625, 0.125, 0.1875 and 0.25 are studied with various boron (B) compositions by means of density functional theory (DFT) within the Wu-Cohen (WC) exchange correlation potential based on generalized gradient approximation (GGA). For all studied alloy structures, we have implemented geometric optimization before the volume optimization calculations. The obtained equilibrium lattice constants and band gap of studied quaternary alloys are investigated for the first time in literature. While the lattice constant behavior changes linearly with boron concentration, increasing small amount of bismuth concentration alter the lattice constant nonlinearly. The present calculation shows that the band gap decreases with increasing bismuth concentration and direct band gap semiconductor alloy became an indirect band gap with increasing boron concentration. From the band offset calculation we have shown that increasing B and Bi concentration in host GaAs reduced the valance band offset in a heterostructure formed by GaAs and studied alloys.

  12. 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.

  13. Average and equilibrium structures of methyl flouride studied by electron diffraction. A joint analysis with rotational constants and cubic force constants

    Science.gov (United States)

    Egawa, Toru; Yamamoto, Satoshi; Nakata, Munetaka; Kuchitsu, Kozo

    1987-02-01

    Electron diffraction intensity of methyl fluoride was measured and analyzed jointly with the rotational constants, Ao and Bo, of the normal species. The following structure was derived: rg(CF) = 1.391(1) Å, rg(CH) = 1.108(1) Å and β z(FCH) = 108.7(2)°, where the numbers in parentheses represent estimated limits of error. The effective anharmonic constants were derived using the rotational constants and the l-type doubling constants; the cubic force constants calculated by Kondo using a 6-311G** (MP2) basis set were also incorporated in the analysis. The following equilibrium structure was derived from the rz structure and the effective anharmonic constants: re(CF) = 1.383(1) Å, re(CH) = 1.086(2) Å and β e(FCH) = 108.8(3)°.

  14. Volumes of chain links

    CERN Document Server

    Kaiser, James; Rollins, Clint

    2011-01-01

    Agol has conjectured that minimally twisted n-chain links are the smallest volume hyperbolic manifolds with n cusps, for n at most 10. In his thesis, Venzke mentions that these cannot be smallest volume for n at least 11, but does not provide a proof. In this paper, we give a proof of Venzke's statement. The proof for n at least 60 is completely rigorous. The proof for n between 11 and 59 uses a computer calculation, and can be made rigorous for manifolds of small enough complexity, using methods of Moser and Milley. Finally, we prove that the n-chain link with 2m or 2m+1 half-twists cannot be the minimal volume hyperbolic manifold with n cusps, provided n is at least 60 or |m| is at least 8, and we give computational data indicating this remains true for smaller n and |m|.

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

    CERN Document Server

    Lott, B; Larsson, S; Ballet, J

    2012-01-01

    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. 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. The absence of major caveats associated with this method has been established by means of Monte-Carlo simulations. We present the performance of this method in determining duty cycles as well as power-density spectra relative to the traditional fixed-binning method.

  16. Does the measured value of the Planck constant depend on the energy of measurements?

    CERN Document Server

    Massa, Enrico; Jentschel, Michael

    2011-01-01

    The measurement of the Avogadro constant opened the way to a comparison of the watt-balance measurements of the Planck constant with the values calculated from the quotients of the Planck constant and the mass of a particle or an atom. Since the energy scales of these measurements span nine energy decades, these data provide insight into the consistency of our understanding of physics.

  17. Measurement of enzyme kinetics and inhibitor constants using enthalpy arrays.

    Science.gov (United States)

    Recht, Michael I; Torres, Frank E; De Bruyker, Dirk; Bell, Alan G; Klumpp, Martin; Bruce, Richard H

    2009-05-15

    Enthalpy arrays enable label-free, solution-based calorimetric detection of molecular interactions in a 96-detector array format. Compared with conventional calorimetry, enthalpy arrays achieve a significant reduction of sample volume and measurement time through the combination of the small size of the detectors and ability to perform measurements in parallel. The current capabilities of the technology for studying enzyme-catalyzed reactions are demonstrated by determining the kinetic parameters for reactions with three model enzymes. In addition, the technology has been used with two classes of enzymes to determine accurate inhibitor constants for competitive inhibitors from measurements at a single inhibitor concentration.

  18. New high-pressure phase of MgH2: An ab initio constant-pressure study

    Science.gov (United States)

    Durandurdu, Murat

    2014-02-01

    The stability of magnesium hydride (MgH2) at high pressure is studied using a constant-pressure ab initio technique. Two phase transformations are successfully observed through the simulations. The rutile structure undergoes a phase transformation into a CaCl2-type phase. Further increase in pressure results into a first-order phase transition into an orthorhombic state within Pbcm symmetry. This phase can be considered as a distorted CaF2-type crystal and does not correspond to the previously proposed MgH2 phases. The transformation mechanism of the CaCl2-Pbcm phase change at the atomistic level is successfully characterized and it is found that the CaCl2-to-Pbcm phase change proceeds via an ideal CaF2-type intermediate phase. These phase transformations are also analyzed using total energy-volume calculations.

  19. 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.

  20. Decay constants of P and D-wave heavy-light mesons

    CERN Document Server

    Veseli, S

    1996-01-01

    We investigate decay constants of P and D-wave heavy-light mesons within the mock-meson approach. Numerical estimates are obtained using the relativistic quark model. We also comment on recent calculations of heavy-light pseudo-scalar and vector decay constants.