Dielectronic recombination rate coefficients to the excited states of CI from CII

Energy Technology Data Exchange (ETDEWEB)

Dubau, J. [Observatoire of Paris, 92 MEUDON (France); Kato, T.; Safronova, U.I.

1998-01-01

The dielectronic recombination rate coefficients to the excited states for n=2-6 are calculated including 1s{sup 2}2l{sub 1}2l{sub 2}2l{sub 3}nl (n=2-6, l{<=}(n-1)) states. The values for the excited states higher than n=6 are extrapolated and the total dielectronic recombination rate coefficients are derived. The rate coefficients to the excited states are fitted to an analytical formula and the fit parameters are given. (author)

Improvement of calculation method for temperature coefficient of HTTR by neutronics calculation code based on diffusion theory. Analysis for temperature coefficient by SRAC code system

International Nuclear Information System (INIS)

Goto, Minoru; Takamatsu, Kuniyoshi

2007-03-01

The HTTR temperature coefficients required for the core dynamics calculations had been calculated from the HTTR core calculation results by the diffusion code with which the corrections had been performed using the core calculation results by the Monte-Carlo code MVP. This calculation method for the temperature coefficients was considered to have some issues to be improved. Then, the calculation method was improved to obtain the temperature coefficients in which the corrections by the Monte-Carlo code were not required. Specifically, from the point of view of neutron spectrum calculated by lattice calculations, the lattice model was revised which had been used for the calculations of the temperature coefficients. The HTTR core calculations were performed by the diffusion code with the group constants which were generated by the lattice calculations with the improved lattice model. The core calculations and the lattice calculations were performed by the SRAC code system. The HTTR core dynamics calculation was performed with the temperature coefficient obtained from the core calculation results. In consequence, the core dynamics calculation result showed good agreement with the experimental data and the valid temperature coefficient could be calculated only by the diffusion code without the corrections by Monte-Carlo code. (author)

Anomaly coefficients: Their calculation and congruences

International Nuclear Information System (INIS)

Braden, H.W.

1988-01-01

A new method for the calculation of anomaly coefficients is presented. For su(n) some explicit and general expressions are given for these. In particular, certain congruences are discovered and investigated among the leading anomaly coefficients. As an application of these congruences, the absence of global six-dimensional gauge anomalies is shown

Dielectronic recombination rate coefficients to excited states of Be-like oxygen

Energy Technology Data Exchange (ETDEWEB)

Murakami, Izumi; Safronova, Ulyana I.; Kato, Takako

2001-05-01

We have calculated energy levels, radiative transition probabilities, and autoionization rates for Be-like oxygen (O{sup 4+}) including ls{sup 2}2lnl' (n=2 - 8, l {<=} n - 1) and 1s{sup 2}3l'nl (n=3 - 6, l {<=} n - l) states by multi-configurational Hartree-Fock method (Cowan code) and perturbation theory Z-expansion method (MZ code). The state selective dielectronic recombination rate coefficients to excited states of Be-like O ions are obtained. Configuration mixing plays an important role for the principal quantum number n distribution of the dielectronic recombination rate coefficients for 2snl (n {<=} 5) levels at low electron temperature. The orbital angular momentum quantum number l distribution of the rate coefficients shows a peak at l = 4. The total dielectronic recombination rate coefficient is derived as a function of electron temperature. (author)

Electron-impact excitation rate-coefficients and polarization of subsequent emission for Ar"+ ion

International Nuclear Information System (INIS)

Dipti; Srivastava, Rajesh

2016-01-01

Electron impact excitation in Ar"+ ions has been studied by using fully relativistic distorted wave theory. Calculations are performed to obtain the excitation cross-sections and rate-coefficients for the transitions from the ground state 3p"5 (J=3/2) to fine-structure levels of excited states 3p"44s, 3p"44p, 3p"45s, 3p"45p, 3p"43d and 3p"44d. Polarization of the radiation following the excitation has been calculated using the obtained magnetic sub-level cross-sections. Comparison of the present rate-coefficients is also done with the previously reported theoretical results for some unresolved fine structure transitions. - Highlights: • Fully relativistic distorted wave theory has been used to study the excitation of fine-structure states of Ar"+. • We have calculated electron-impact excitation cross-sections for the wide range of incident electron energies. • Electron impact excitation rate-coefficients are calculated as a function of electron temperature. • Polarization of photons emitted following the decay of the excited fine-structure states are also reported.

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment.

Science.gov (United States)

Zuo, Junxiang; Xie, Changjian; Guo, Hua; Xie, Daiqian

2017-07-20

The thermal rate coefficients of a prototypical bimolecular reaction are determined on an accurate ab initio potential energy surface (PES) using ring polymer molecular dynamics (RPMD). It is shown that quantum effects such as tunneling and zero-point energy (ZPE) are of critical importance for the HCl + OH reaction at low temperatures, while the heavier deuterium substitution renders tunneling less facile in the DCl + OH reaction. The calculated RPMD rate coefficients are in excellent agreement with experimental data for the HCl + OH reaction in the entire temperature range of 200-1000 K, confirming the accuracy of the PES. On the other hand, the RPMD rate coefficients for the DCl + OH reaction agree with some, but not all, experimental values. The self-consistency of the theoretical results thus allows a quality assessment of the experimental data.

Analytical scheme calculations of angular momentum coupling and recoupling coefficients

Science.gov (United States)

Deveikis, A.; Kuznecovas, A.

2007-03-01

We investigate the Scheme programming language opportunities to analytically calculate the Clebsch-Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The considered coefficients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were compared with analogous calculations with FORTRAN and Java programming languages.

Analytical scheme calculations of angular momentum coupling and recoupling coefficients

International Nuclear Information System (INIS)

Deveikis, A.; Kuznecovas, A.

2007-01-01

We investigate the Scheme programming language opportunities to analytically calculate the Clebsch-Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The considered coefficients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were compared with analogous calculations with FORTRAN and Java programming languages

Mass: Fortran program for calculating mass-absorption coefficients

International Nuclear Information System (INIS)

Nielsen, Aa.; Svane Petersen, T.

1980-01-01

Determinations of mass-absorption coefficients in the x-ray analysis of trace elements are an important and time consuming part of the arithmetic calculation. In the course of time different metods have been used. The program MASS calculates the mass-absorption coefficients from a given major element analysis at the x-ray wavelengths normally used in trace element determinations and lists the chemical analysis and the mass-absorption coefficients. The program is coded in FORTRAN IV, and is operational on the IBM 370/165 computer, on the UNIVAC 1110 and on PDP 11/05. (author)

The rate coefficients of unimolecular reactions in the systems with power-law distributions

Science.gov (United States)

Yin, Cangtao; Guo, Ran; Du, Jiulin

2014-08-01

The rate coefficient formulae of unimolecular reactions are generalized to the systems with the power-law distributions based on nonextensive statistics, and the power-law rate coefficients are derived in the high and low pressure limits, respectively. The numerical analyses are made of the rate coefficients as functions of the ν-parameter, the threshold energy, the temperature and the number of degrees of freedom. We show that the new rate coefficients depend strongly on the ν-parameter different from one (thus from a Boltzmann-Gibbs distribution). Two unimolecular reactions, CH3CO→CH3+CO and CH3NC→CH3CN, are taken as application examples to calculate their power-law rate coefficients, which obtained with the ν-parameters slightly different from one can be exactly in agreement with all the experimental studies on these two reactions in the given temperature ranges.

Void coefficient of reactivity calculation for AP-600 core

International Nuclear Information System (INIS)

Suparlina, L.; Budiono, T.A.; Mardha, A.; Tukiran

1998-01-01

Void coefficient of reactivity as one of reactor kinetics parameters has been carried out. The calculation was done into two steps which is cell calculation using WIMSD/4 and core calculation using Batan-2DIFF code programs with the condition of beginning of cycle with all fresh fuels elements and all control rods withdrawn. The one dimension transport program in four neutron energy groups is used to calculate the cell generation of various core materials cell has been calculated in 1/4 fuel element with cluster model and square pitch arrange. Moderator density have been reduced until 20% for the void coefficient of reactivity calculation. Macroscopic cross-section as the out put of WIMSD/4 is being used as the input at the diffusion neutron program for core calculation. The void coefficient of reactivity of the AP-600 core can be determined with regular neutron flux and adjoint in four energy groups and X-Y geometry. The results is shown that the K eff calculation value is different 5.2% from the design data

Extensions to the coupling coefficient calculations for muon telescopes

International Nuclear Information System (INIS)

Baker, C.P.; Humble, J.E.; Duldig, M.L.

1989-01-01

The calculation of coupling coefficients for muon telescopes has previously used interpolation from a limited set of asymptotic directions of arrival of primary particles. Furthermore, these calculations have not incorporated curvature of the atmosphere and thus diverge from the true response at zenith angles greater than about 75 degrees. The necessary extensions to calculate coupling coefficients at arbitrary zenith angles are given, including an improved method of incorporating the asymptotic directions of the primary particles. It is shown, using this method, that certain coupling coefficients are highly sensitive to small changes in asymptotic directions for some telescope configurations. 10 refs., 1 fig., 3 tabs

Extensions to the coupling coefficient calculations for muon telescopes

Energy Technology Data Exchange (ETDEWEB)

Baker, C P; Humble, J E [Tasmania Univ., Sandy Bay (Australia). Dept. of Physics; Duldig, M L [Dept. of the Arts, Sport, the Environment, Tourism and Territories, Hobart (Australia). Antarctic Div.

1989-01-01

The calculation of coupling coefficients for muon telescopes has previously used interpolation from a limited set of asymptotic directions of arrival of primary particles. Furthermore, these calculations have not incorporated curvature of the atmosphere and thus diverge from the true response at zenith angles greater than about 75 degrees. The necessary extensions to calculate coupling coefficients at arbitrary zenith angles are given, including an improved method of incorporating the asymptotic directions of the primary particles. It is shown, using this method, that certain coupling coefficients are highly sensitive to small changes in asymptotic directions for some telescope configurations. 10 refs., 1 fig., 3 tabs.

Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients

Science.gov (United States)

Schwenke, David W.; Jaffe, Richard L.; Chaban, Galina M.

2016-01-01

We have generated accurate global potential energy surfaces for CO+Ar and CO+O that correlate with atom-diatom pairs in their ground electronic states based on extensive ab initio electronic structure calculations and used these potentials in quasi-classical trajectory nuclear dynamics calculations to predict the thermal dissociation rate coefficients over 5000- 35000 K. Our results are not compatible with the 20-45 year old experimental results. For CO + Ar we obtain fairly good agreement with the experimental rate coefficients of Appleton et al. (1970) and Mick and Roth (1993), but our computed rate coefficients exhibit a stronger temperature dependence. For CO + O our dissociation rate coefficient is in close agreement with the value from the Park model, which is an empirical adjustment of older experimental results. However, we find the rate coefficient for CO + O is only 1.5 to 3.3 times larger than CO + Ar over the temperature range of the shock tube experiments (8000-15,000 K). The previously accepted value for this rate coefficient ratio is 15, independent of temperature. We also computed the rate coefficient for the CO + O ex- change reaction which forms C + O2. We find this reaction is much faster than previously believed and is the dominant process in the removal of CO at temperatures up to 16,000 K. As a result, the dissociation of CO is accomplished in two steps (react to form C+O2 and then O2 dissociates) that are endothermic by 6.1 and 5.1 eV, instead of one step that requires 11.2 eV to break the CO bond.

Semiempirical method of determining flow coefficients for pitot rake mass flow rate measurements

Science.gov (United States)

Trefny, C. J.

1985-01-01

Flow coefficients applicable to area-weighted pitot rake mass flow rate measurements are presented for fully developed, turbulent flow in an annulus. A turbulent velocity profile is generated semiempirically for a given annulus hub-to-tip radius ratio and integrated numerically to determine the ideal mass flow rate. The calculated velocities at each probe location are then summed, and the flow rate as indicated by the rake is obtained. The flow coefficient to be used with the particular rake geometry is subsequently obtained by dividing the ideal flow rate by the rake-indicated flow rate. Flow coefficients ranged from 0.903 for one probe placed at a radius dividing two equal areas to 0.984 for a 10-probe area-weighted rake. Flow coefficients were not a strong function of annulus hub-to-tip radius ratio for rakes with three or more probes. The semiempirical method used to generate the turbulent velocity profiles is described in detail.

Calculation results and experimental testing of doppler feedback coefficients

International Nuclear Information System (INIS)

Yang Shunhai

1989-01-01

The Doppler feedback coefficients are calculated by the interpolation and group collapsing method from multigroup self-shielding factors and infinite dilution cross sections rather than effective resonance integrals by using resonance data base. Since many updated sets of multigroup data are in existence to be selected, the calculation process can be simplified. The heterogeneous effects are taken into account by equivalence relation. The computer code of Doppler feedback coefficients is created on computer CYBER-825 and PDP-11. The results calculated are in good agreement with the experiments

An Analytical-empirical Calculation of Linear Attenuation Coefficient of Megavoltage Photon Beams.

Science.gov (United States)

Seif, F; Tahmasebi-Birgani, M J; Bayatiani, M R

2017-09-01

In this study, a method for linear attenuation coefficient calculation was introduced. Linear attenuation coefficient was calculated with a new method that base on the physics of interaction of photon with matter, mathematical calculation and x-ray spectrum consideration. The calculation was done for Cerrobend as a common radiotherapy modifier and Mercury. The values of calculated linear attenuation coefficient with this new method are in acceptable range. Also, the linear attenuation coefficient decreases slightly as the thickness of attenuating filter (Cerrobend or mercury) increased, so the procedure of linear attenuation coefficient variation is in agreement with other documents. The results showed that the attenuation ability of mercury was about 1.44 times more than Cerrobend. The method that was introduced in this study for linear attenuation coefficient calculation is general enough to treat beam modifiers with any shape or material by using the same formalism; however, calculating was made only for mercury and Cerrobend attenuator. On the other hand, it seems that this method is suitable for high energy shields or protector designing.

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

Science.gov (United States)

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-01

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s-1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

Reactivity Coefficient Calculation for AP1000 Reactor Using the NODAL3 Code

Science.gov (United States)

Pinem, Surian; Malem Sembiring, Tagor; Tukiran; Deswandri; Sunaryo, Geni Rina

2018-02-01

The reactivity coefficient is a very important parameter for inherent safety and stability of nuclear reactors operation. To provide the safety analysis of the reactor, the calculation of changes in reactivity caused by temperature is necessary because it is related to the reactor operation. In this paper, the temperature reactivity coefficients of fuel and moderator of the AP1000 core are calculated, as well as the moderator density and boron concentration. All of these coefficients are calculated at the hot full power condition (HFP). All neutron diffusion constant as a function of temperature, water density and boron concentration were generated by the SRAC2006 code. The core calculations for determination of the reactivity coefficient parameter are done by using NODAL3 code. The calculation results show that the fuel temperature, moderator temperature and boron reactivity coefficients are in the range between -2.613 pcm/°C to -4.657pcm/°C, -1.00518 pcm/°C to 1.00649 pcm/°C and -9.11361 pcm/ppm to -8.0751 pcm/ppm, respectively. For the water density reactivity coefficients, the positive reactivity occurs at the water temperature less than 190 °C. The calculation results show that the reactivity coefficients are accurate because the results have a very good agreement with the design value.

The HD+ dissociative recombination rate coefficient at low temperature

Directory of Open Access Journals (Sweden)

Wolf A.

2015-01-01

Full Text Available The effect of the rotational temperature of the ions is considered for low-energy dissociative recombination (DR of HD+. Merged beams measurements with HD+ ions of a rotational temperature near 300 K are compared to multichannel quantum defect theory calculations. The thermal DR rate coefficient for a Maxwellian electron velocity distribution is derived from the merged-beams data and compared to theoretical results for a range of rotational temperatures. Good agreement is found for the theory with 300 K rotational temperature. For a low-temperature plasma environment where also the rotational temperature assumes 10 K, theory predicts a considerably higher thermal DR rate coefficient. The origin of this is traced to predicted resonant structures of the collision-energy dependent DR cross section at few-meV collision energies for the particular case of HD+ ions in the rotational ground state.

Graphical comparison of calculated internal conversion coefficients

International Nuclear Information System (INIS)

Ewbank, W.B.

1980-11-01

Calculated values of the coefficients of internal conversion of gamma rays in the K shell and L 1 , L 2 , L 3 subshells from published tabulations by Band and Trzhaskovskaya and by Roesel et al. at Data Nucl. Data Tables, 21, 92-514(1978) are compared with values obtained by computer interpolation among tabulated values of Hager and Seltzer Nucl. Data, A4, 1-235(1968). In some cases, agreement among the three calculations is remarkably good, and differences are generally less than 5%. In a few cases, there are differences as large as 20 to 50%, corresponding to the threshold effect described by Roesel et al. The Z-dependent resonance minimum described by Roesel et al. is also observed in the comparison of E1-E4 conversion in the L 1 subshell. In several cases (notably M1-M4 conversion in the K shell and L 1 subshell), the Band and Roesel calculations show dramatically different dependence on gamma energy and atomic number. For Z = 100, the Band calculation for E4 conversion in the L 3 subshell shows irregular behavior at energies below the K-shell binding energy. A few high-quality measurements of internal conversion coefficients (+-5%) would help greatly to establish a basis for choice among the theoretical calculations. 32 figures

Collisional excitation rate coefficients for lithium-like ions

International Nuclear Information System (INIS)

Cochrane, D.M.; McWhirter, R.W.P.

1982-11-01

This report takes all the available good quality quantal calculations of excitation cross-sections by electron collision for lithium-like ions and intercompares them. There is a comparison also with the small amount of experimental data of 2s 2 S - 2p 2 P cross-sections. On the basis of all of these data, a choice is made of the best cross-sections and these are integrated over Maxwellians to give excitation rate coefficients. In general data are available for up to seven transitions in five or six ions. When the results are compared along the iso-electronic sequence, trends are established which allow estimates to be made of the rate coefficients for these seven transitions for any lithium-like ion of nuclear charge greater than boron. The results are presented graphically and as simple formulae. The formulae reproduce the source data at various levels of accuracy from about +-1% for individual ions to universal formulae of accuracy better than +-15% in the relevant temperature ranges. (author)

State-to-state quantum mechanical calculations of rate coefficients for the D+ + H2 → HD + H+ reaction at low temperature.

Science.gov (United States)

Honvault, P; Scribano, Y

2013-10-03

The dynamics of the D(+) + H2 → HD + H(+) reaction on a recent ab initio potential energy surface (Velilla, L.; Lepetit, B.; Aguado, A.; Beswick, J. A.; Paniagua, M. J. Chem. Phys. 2008, 129, 084307) has been investigated by means of a time-independent quantum mechanical approach. Cross-sections and rate coefficients are calculated, respectively, for collision energies below 0.1 eV and temperatures up to 100 K for astrophysical application. An excellent accord is found for collision energy above 5 meV, while a disagreement between theory and experiment is observed below this energy. We show that the rate coefficients reveal a slightly temperature-dependent behavior in the upper part of the temperature range considered here. This is in agreement with the experimental data above 80 K, which give a temperature independent value. However, a significant decrease is found at temperatures below 20 K. This decrease can be related to quantum effects and the decay back to the reactant channel, which are not considered by simple statistical approaches, such as the Langevin model. Our results have been fitted to appropriate analytical expressions in order to be used in astrochemical and cosmological models.

Criticality coefficient calculation for a small PWR using Monte Carlo Transport Code

Energy Technology Data Exchange (ETDEWEB)

Trombetta, Debora M.; Su, Jian, E-mail: dtrombetta@nuclear.ufrj.br, E-mail: sujian@nuclear.ufrj.br [Coordenacao dos Programas de Pos-Graduacao em Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil); Chirayath, Sunil S., E-mail: sunilsc@tamu.edu [Department of Nuclear Engineering and Nuclear Security Science and Policy Institute, Texas A and M University, TX (United States)

2015-07-01

Computational models of reactors are increasingly used to predict nuclear reactor physics parameters responsible for reactivity changes which could lead to accidents and losses. In this work, preliminary results for criticality coefficient calculation using the Monte Carlo transport code MCNPX were presented for a small PWR. The computational modeling developed consists of the core with fuel elements, radial reflectors, and control rods inside a pressure vessel. Three different geometries were simulated, a single fuel pin, a fuel assembly and the core, with the aim to compare the criticality coefficients among themselves.The criticality coefficients calculated were: Doppler Temperature Coefficient, Coolant Temperature Coefficient, Coolant Void Coefficient, Power Coefficient, and Control Rod Worth. The coefficient values calculated by the MCNP code were compared with literature results, showing good agreement with reference data, which validate the computational model developed and allow it to be used to perform more complex studies. Criticality Coefficient values for the three simulations done had little discrepancy for almost all coefficients investigated, the only exception was the Power Coefficient. Preliminary results presented show that simple modelling as a fuel assembly can describe changes at almost all the criticality coefficients, avoiding the need of a complex core simulation. (author)

Overview of models allowing calculation of activity coefficients

Energy Technology Data Exchange (ETDEWEB)

Jaussaud, C.; Sorel, C

2004-07-01

Activity coefficients must be estimated to accurately quantify the extraction equilibrium involved in spent fuel reprocessing. For these calculations, binary data are required for each electrolyte over a concentration range sometimes exceeding the maximum solubility. The activity coefficients must be extrapolated to model the behavior of binary supersaturated aqueous solution. According to the bibliography, the most suitable models are based on the local composition concept. (authors)

Diffusion coefficient calculations for cylindrical cells

International Nuclear Information System (INIS)

Lam-Hime, M.

1983-03-01

An accurate and general diffusion coefficient calculation for cylindrical cells is described using isotropic scattering integral transport theory. This method has been particularly applied to large regular lattices of graphite-moderated reactors with annular coolant channels. The cells are divided into homogeneous zones, and a zone-wise flux expansion is used to formulate a collision probability problem. The reflection of neutrons at the cell boundary is accounted for by the conservation of the neutron momentum. The uncorrected diffusion coefficient Benoist's definition is used, and the described formulation does not neglect any effect. Angular correlation terms, energy coupling non-uniformity and anisotropy of the classical flux are exactly taken into account. Results for gas-graphite typical cells are given showing the importance of these approximations

Rate coefficients for the reaction of OH radicals with cis-3-hexene: an experimental and theoretical study.

Science.gov (United States)

Barbosa, Thaís da Silva; Peirone, Silvina; Barrera, Javier A; Abrate, Juan P A; Lane, Silvia I; Arbilla, Graciela; Bauerfeldt, Glauco Favilla

2015-04-14

The kinetics of the cis-3-hexene + OH reaction were investigated by an experimental relative rate method and at the density functional theory level. The experimental set-up consisted of a 200 L Teflon bag, operated at atmospheric pressure and 298 K. OH radicals were produced by the photolysis of H2O2 at 254 nm. Relative rate coefficients were determined by comparing the decays of the cis-3-hexene and reference compounds (cyclohexene, 2-buten-1-ol and allyl ether). The mean second-order rate coefficient value found was (6.27 ± 0.66) × 10(-11) cm(3) molecule(-1) s(-1), the uncertainty being estimated by propagation of errors. Theoretical calculations for the addition reaction of OH to cis-3-hexene have also been performed, at the BHandHLYP/aug-cc-pVDZ level, in order to investigate the reaction mechanism, to clarify the experimental observations and to model the reaction kinetics. Different conformations of the reactants, pre-barrier complexes and saddle points were considered in our calculations. The individual rate coefficients, calculated for each conformer of the reactant, at 298 K, using a microcanonical variational transition state method, are 4.19 × 10(-11) and 1.23 × 10(-10) cm(3) molecule(-1) s(-1). The global rate coefficient was estimated from the Boltzmann distribution of the conformers to be 8.10 × 10(-11) cm(3) molecule(-1) s(-1), which is in agreement with the experimental value. Rate coefficients calculated over the temperature range from 200-500 K are also given. Our results suggest that the complex mechanism, explicitly considering different conformations for the stationary points, must be taken into account for a proper description of the reaction kinetics.

Calculation of self-diffusion coefficients in iron

Directory of Open Access Journals (Sweden)

Baohua Zhang

2014-01-01

Full Text Available On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ɛ phases have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature range (500-2500 K and pressure range (0-100 GPa, compare favorably well with experimental or theoretical ones when the uncertainties are considered.

Rate Coefficients for the OH + (CHO)2 (Glyoxal) Reaction Between 240 and 400 K

Science.gov (United States)

Feierabend, K. J.; Talukdar, R. K.; Zhu, L.; Ravishankara, A. R.; Burkholder, J. B.

2006-12-01

Glyoxal (CHO)2, the simplest dialdehyde, is an end product formed in the atmospheric oxidation of biogenic hydrocarbons, for example, isoprene. As such, glyoxal plays a role in regional air quality and ozone production in certain locations. Glyoxal is lost in the atmosphere via UV photolysis and reaction with OH. However, the currently available rate coefficient data for the OH + glyoxal reaction is limited to a single room- temperature measurement made using the relative rate method. A determination of the rate coefficient temperature dependence is therefore needed for a more complete interpretation of the atmospheric processing of glyoxal. This study reports the rate coefficient for the OH + (CHO)2 reaction measured under pseudo- first-order conditions in OH ([(CHO)2] > 1000 [OH]0). OH radicals were produced using 248 nm pulsed laser photolysis of H2O2 or HNO3 and detected by pulsed laser induced fluorescence. The concentration of glyoxal in the reactor was determined using three independent techniques; gas flow rates as well as in situ UV and IR absorption. The total pressure in the reactor was varied from 40 to 300 Torr (He), and the rate coefficient was found to be independent of pressure over the temperature range studied. The rate coefficient exhibits a negative temperature dependence between 240 and 400 K consistent with the dependence previously observed for many other aldehydes. Our room-temperature rate coefficient is smaller than the relative rate value that is currently recommended for use in atmospheric model calculations. Our measured rate coefficients are discussed with respect to those for other aldehydes. The atmospheric implications of our work will also be discussed.

Rate coefficient for the reaction N + NO

Science.gov (United States)

Fox, J. L.

1994-01-01

Evidence has been advanced that the rate coefficient for the reaction N + NO right arrow N2 + O has a small positive temperature dependence at the high temperatures (900 to 1500 K) that prevail in the terrestrial middle and upper thermosphere by Siskind and Rusch (1992), and at the low temperatures (100 to 200 K) of the Martian lower thermosphere by Fox (1993). Assuming that the rate coefficient recommended by the Jet Propulsion Laboratory evaluation (DeMore et al., 1992) is accurate at 300 K, we derive here the low temperature value of the activation energy for this reaction and thus the rate coefficient that best fits the Viking 1 measured NO densities. We find that the fit is acceptable for a rate coefficient of about 1.3 x 10(exp -10)(T/300)(exp 0.5)exp(-400/T) and better for a value of about 2.5 x 10(exp -10)(T/300)(exp 0.5)exp(-600/T)cu cm/s.

APUAMA: a software tool for reaction rate calculations.

Science.gov (United States)

Euclides, Henrique O; P Barreto, Patricia R

2017-06-01

APUAMA is a free software designed to determine the reaction rate and thermodynamic properties of chemical species of a reagent system. With data from electronic structure calculations, the APUAMA determine the rate constant with tunneling correction, such as Wigner, Eckart and small curvature, and also, include the rovibrational level of diatomic molecules. The results are presented in the form of Arrhenius-Kooij form, for the reaction rate, and the thermodynamic properties are written down in the polynomial form. The word APUAMA means "fast" in Tupi-Guarani Brazilian language, then the code calculates the reaction rate on a simple and intuitive graphic interface, the form fast and practical. As program output, there are several ASCII files with tabulated information for rate constant, rovibrational levels, energy barriers and enthalpy of reaction, Arrhenius-Kooij coefficient, and also, the option to the User save all graphics in BMP format.

Calculation of noise attenuation coefficient for leaks in the system sodium-water

International Nuclear Information System (INIS)

Yugaj, V.S.; Kozlov, F.A.; Sorokina, T.G.

1986-01-01

In this report the authors present the calculation results for sound attenuation coefficient on hydrogen bubbles in sodium and show a calculation method of attenuation coefficient for different temperatures of sodium in the 1-200 kHz range frequencies [fr

OLIFE: Tight Binding Code for Transmission Coefficient Calculation

Science.gov (United States)

Mijbil, Zainelabideen Yousif

2018-05-01

A new and human friendly transport calculation code has been developed. It requires a simple tight binding Hamiltonian as the only input file and uses a convenient graphical user interface to control calculations. The effect of magnetic field on junction has also been included. Furthermore the transmission coefficient can be calculated between any two points on the scatterer which ensures high flexibility to check the system. Therefore Olife can highly be recommended as an essential tool for pretesting studying and teaching electron transport in molecular devices that saves a lot of time and effort.

Calculation of conversion coefficients for radiological protection against external radiation exposures

International Nuclear Information System (INIS)

Zankl, M.

2001-01-01

Calculations are essential for radiation protection practice because organ doses and effective doses cannot be measured directly. Conversion coefficients describe the numerical relationships of protection quantities and operational quantities. The latter can be measured in practical situations using suitable dosimeters. The conversion coefficients are calculated using radiation transport codes - usually based on Monte Carlo methods - that simulate the interactions of radiation with matter in computational models of the human body. A new generation of human body models, the so-called voxel models, are constructed from image data of real persons using suitable image processing systems, consequently, they represent the human anatomy more realistically than the so-called mathematical models. The numerical effects of realistic body anatomy on the calculated conversion coefficients can amount to 70% and more for external exposures. (orig.) [de

A combination between the differential and the perturbation theory methods for calculating sensitivity coefficients

International Nuclear Information System (INIS)

Borges, Antonio Andrade

1998-01-01

A new method for the calculation of sensitivity coefficients is developed. The new method is a combination of two methodologies used for calculating theses coefficients, which are the differential and the generalized perturbation theory methods. The method utilizes as integral parameter the average flux in an arbitrary region of the system. Thus, the sensitivity coefficient contains only the component corresponding to the neutron flux. To obtain the new sensitivity coefficient, the derivatives of the integral parameter, Φ, with respect to σ are calculated using the perturbation method and the functional derivatives of this generic integral parameter with respect to σ and Φ are calculated using the differential method. (author)

Calculating the heat transfer coefficient of frame profiles with internal cavities

DEFF Research Database (Denmark)

Noyé, Peter Anders; Laustsen, Jacob Birck; Svendsen, Svend

2004-01-01

. The heat transfer coefficient is determined by two-dimensional numerical calculations and by measurements. Calculations are performed in Therm (LBNL (2001)), which is developed at Lawrence Berkeley National Laboratory, USA. The calculations are performed in accordance with the future European standards...... correspondence between measured and calculated values. Hence, when determining the heat transfer coefficient of frame profiles with internal cavities by calculations, it is necessary to apply a more detailed radiation exchange model than described in the prEN ISO 10077-2 standard. The ISO-standard offers......Determining the energy performance of windows requires detailed knowledge of the thermal properties of their different elements. A series of standards and guidelines exist in this area. The thermal properties of the frame can be determined either by detailed two-dimensional numerical methods...

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

Science.gov (United States)

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

1991-01-01

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

Microscopic calculation of friction coefficients for use in heavy-ion reaction

International Nuclear Information System (INIS)

Iwamoto, A.; Harada, K.; Yoshida, S.

1981-01-01

A microscopic calculation has been done for the friction coefficient for use in the deep-inelastic collision of heavy nuclei. We adopted the formalism of the linear response theory as a basis and used the adiabatic base of the two-center shell model. Several reaction channels with the total mass numbers of 236 and 260 systems were investigated. The friction coefficients for the radial and deforming motions including the coupling term were calculated as a function of the distance between two nuclei and deformation of the two nuclei for each channel. The general feature of the friction coefficient, its strength and form factor, was clarified in this model and comparison with the results of other models were done. It was found that our model gives a physically plausible value for the friction coefficient as a whole. (orig.)

Towards a nonperturbative calculation of weak Hamiltonian Wilson coefficients

Science.gov (United States)

Bruno, Mattia; Lehner, Christoph; Soni, Amarjit; Rbc; Ukqcd Collaborations

2018-04-01

We propose a method to compute the Wilson coefficients of the weak effective Hamiltonian to all orders in the strong coupling constant using Lattice QCD simulations. We perform our calculations adopting an unphysically light weak boson mass of around 2 GeV. We demonstrate that systematic errors for the Wilson coefficients C1 and C2 , related to the current-current four-quark operators, can be controlled and present a path towards precise determinations in subsequent works.

Critically evaluated rate coefficients for free-radical polymerization, 5. Propagation rate coefficient for butyl acrylate

NARCIS (Netherlands)

Asua, J.M.; Beuermann, S.; Buback, M.; Castignolles, P.; Charleux, B.; Gilbert, R.G.; Hutchinson, R.A.; Leiza, J.R.; Nikitin, A.N.; Vairon, J.P.; Herk, van A.M.

2004-01-01

Propagation rate coefficients, kp, for free-radical polymerization of butyl acrylate (BA) previously reported by several groups are critically evaluated. All data were determined by the combination of pulsed-laser polymerization (PLP) and subsequent polymer analysis by size exclusion (SEC)

The general formulation and practical calculation of the diffusion coefficient in a lattice containing cavities; Formulation generale et calcul pratique du coefficient de diffusion dans un reseau comportant des cavites

Energy Technology Data Exchange (ETDEWEB)

Benoist, P [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1959-07-01

The calculation of diffusion coefficients in a lattice necessitates the knowledge of a correct method of weighting the free paths of the different constituents. An unambiguous definition of this weighting method is given here, based on the calculation of leakages from a zone of a reactor. The formulation obtained, which is both simple and general, reduces the calculation of diffusion coefficients to that of collision probabilities in the different media; it reveals in the expression for the radial coefficient the series of the terms of angular correlation (cross terms) recently shown by several authors. This formulation is then used to calculate the practical case of a classical type of lattice composed of a moderator and a fuel element surrounded by an empty space. Analytical and numerical comparison of the expressions obtained with those inferred from the theory of BEHRENS shows up the importance of several new terms some of which are linked with the transparency of the fuel element. Cross terms up to the second order are evaluated. A practical formulary is given at the end of the paper. (author) [French] Le calcul des coefficients de diffusion dans un reseau suppose la connaissance d'un mode de ponderation correct des libres parcours des differents constituants. On definit ici sans ambiguite ce mode de ponderation a partir du calcul des fuites hors d'une zone de reacteur. La formulation obtenue, simple et generale, ramene le calcul des coefficients de diffusion a celui des probabilites de collision dans les differents milieux; elle fait apparaitre dans l'expression du coefficient radial la serie des termes de correlation angulaire (termes rectangles), mis en evidence recemment par plusieurs auteurs. Cette formulation est ensuite appliquee au calcul pratique d'un reseau classique, compose d'un moderateur et d'un element combustible entoure d'une cavite; la comparaison analytique et numerique des expressions obtenues avec celles deduites de la theorie de BEHRENS

THIDA: code system for calculation of the exposure dose rate around a fusion device

International Nuclear Information System (INIS)

Iida, Hiromasa; Igarashi, Masahito.

1978-12-01

A code system THIDA has been developed for calculation of the exposure dose rates around a fusion device. It consists of the following: one- and two-dimensional discrete ordinate transport codes; induced activity calculation code; activation chain, activation cross section, radionuclide gamma-ray energy/intensity and gamma-ray group constant files; and gamma ray flux to exposure dose rate conversion coefficients. (author)

A combination of differential method and perturbation theory for the calculation of sensitivity coefficients

International Nuclear Information System (INIS)

Santos, Adimir dos; Borges, A.A.

2000-01-01

A new method for the calculation of sensitivity coefficients is developed. The new method is a combination of two methodologies used for calculating these coefficients, which are the differential and the generalized perturbation theory methods. The proposed method utilizes as integral parameter the average flux in an arbitrary region of the system. Thus, the sensitivity coefficient contains only the component corresponding to the neutron flux. To obtain the new sensitivity coefficient, the derivates of the integral parameter, φ(ξ), with respect to σ are calculated using the perturbation method and the functional derivates of this generic integral parameter with respect to σ and φ are calculated using the differential method. The new method merges the advantages of the differential and generalized perturbation theory methods and eliminates their disadvantages. (author)

Conversion coefficients for individual monitoring calculated with integrated tiger series, ITS3, Monte Carlo code

International Nuclear Information System (INIS)

Devine, R.T.; Hsu, Hsiao-Hua

1994-01-01

The current basis for conversion coefficients for calibrating individual photon dosimeters in terms of dose equivalents is found in the series of papers by Grosswent. In his calculation the collision kerma inside the phantom is determined by calculation of the energy fluence at the point of interest and the use of the mass energy absorption coefficient. This approximates the local absorbed dose. Other Monte Carlo methods can be sued to provide calculations of the conversion coefficients. Rogers has calculated fluence-to-dose equivalent conversion factors with the Electron-Gamma Shower Version 3, EGS3, Monte Carlo program and produced results similar to Grosswent's calculations. This paper will report on calculations using the Integrated TIGER Series Version 3, ITS3, code to calculate the conversion coefficients in ICRU Tissue and in PMMA. A complete description of the input parameters to the program is given and comparison to previous results is included

Accurate reactivity void coefficient calculation for the fast spectrum reactor FBR-IME

Energy Technology Data Exchange (ETDEWEB)

Lima, Fabiano P.C.; Vellozo, Sergio de O.; Velozo, Marta J., E-mail: fabianopetruceli@outlook.com, E-mail: vellozo@cbpf.br, E-mail: martajann@gmail.com [Instituto Militar de Engenharia (IME), Rio de Janeiro, RJ (Brazil). Secao de Engenharia Militar

2017-07-01

This paper aims to present an accurate calculation of the void reactivity coefficient for the FBR-IME, a fast spectrum reactor in development at the Engineering Military Institute (IME). The main design peculiarity lies in using mixed oxide [MOX - PuO{sub 2} + U(natural uranium)O{sub 2}] as fuel core. For this task, SCALE system was used to calculate the reactivity for several voids distributions generated by bubbles in the sodium beyond its boiling point. The results show that although the void reactivity coefficient is positive and location dependent, they are offset by other feedback effects, resulting in a negative overall coefficient. (author)

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

International Nuclear Information System (INIS)

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

1983-01-01

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

Disalignment rate coefficient of neon excited atoms due to helium atom collisions at low temperatures

International Nuclear Information System (INIS)

Seo, M; Shimamura, T; Furutani, T; Hasuo, M; Bahrim, C; Fujimoto, T

2003-01-01

Disalignment of neon excited atoms in the fine-structure 2p i levels (in Paschen notation) of the 2p 5 3p configuration is investigated in a helium-neon glow discharge at temperatures between 15 and 77 K. At several temperatures, we plot the disalignment rate as a function of the helium atom density for Ne* (2p 2 or 2p 7 ) + He(1s 2 ) collisions. The slope of this dependence gives the disalignment rate coefficient. For both collisions, the experimental data for the disalignment rate coefficient show a more rapid decrease with the decrease in temperature below 40 K than our quantum close-coupling calculations based on the model potential of Hennecart and Masnou-Seeuws (1985 J. Phys. B: At. Mol. Phys. 18 657). This finding suggests that the disalignment cross section rapidly decreases below a few millielectronvolts, in disagreement with our theoretical quantum calculations which predict a strong increase below 1 meV. The disagreement suggests that the long-range electrostatic potentials are significantly more repulsive than in the aforementioned model

Temperature-Dependent Rate Coefficients for the Reaction of CH2OO with Hydrogen Sulfide.

Science.gov (United States)

Smith, Mica C; Chao, Wen; Kumar, Manoj; Francisco, Joseph S; Takahashi, Kaito; Lin, Jim Jr-Min

2017-02-09

The reaction of the simplest Criegee intermediate CH 2 OO with hydrogen sulfide was measured with transient UV absorption spectroscopy in a temperature-controlled flow reactor, and bimolecular rate coefficients were obtained from 278 to 318 K and from 100 to 500 Torr. The average rate coefficient at 298 K and 100 Torr was (1.7 ± 0.2) × 10 -13 cm 3 s -1 . The reaction was found to be independent of pressure and exhibited a weak negative temperature dependence. Ab initio quantum chemistry calculations of the temperature-dependent reaction rate coefficient at the QCISD(T)/CBS level are in reasonable agreement with the experiment. The reaction of CH 2 OO with H 2 S is 2-3 orders of magnitude faster than the reaction with H 2 O monomer. Though rates of CH 2 OO scavenging by water vapor under atmospheric conditions are primarily controlled by the reaction with water dimer, the H 2 S loss pathway will be dominated by the reaction with monomer. The agreement between experiment and theory for the CH 2 OO + H 2 S reaction lends credence to theoretical descriptions of other Criegee intermediate reactions that cannot easily be probed experimentally.

Calculation of heat-kernel coefficients and usage of computer algebra

International Nuclear Information System (INIS)

Bel'kov, A.A.; Lanev, A.V.; Schaale, A.

1995-01-01

The calculation of heat-kernel coefficients with the classical De Witt algorithm has been discussed. We present the explicit form of the coefficients up to h 5 in the general case and up to h 7 min for the minimal parts. The results are compared with the expressions in other papers. A method to optimize the usage of memory for working with large expressions on universal computer algebra systems has been proposed. 20 refs

FORTRAN program for calculating liquid-phase and gas-phase thermal diffusion column coefficients

International Nuclear Information System (INIS)

Rutherford, W.M.

1980-01-01

A computer program (COLCO) was developed for calculating thermal diffusion column coefficients from theory. The program, which is written in FORTRAN IV, can be used for both liquid-phase and gas-phase thermal diffusion columns. Column coefficients for the gas phase can be based on gas properties calculated from kinetic theory using tables of omega integrals or on tables of compiled physical properties as functions of temperature. Column coefficients for the liquid phase can be based on compiled physical property tables. Program listings, test data, sample output, and users manual are supplied for appendices

Rate coefficients for dissociative attachment and resonant electron-impact dissociation involving vibrationally excited O{sub 2} molecules

Energy Technology Data Exchange (ETDEWEB)

Laporta, V. [Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari, Italy and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Celiberto, R. [Dipartimento di Ingegneria Civile, Ambientale, del Territorio, Edile e di Chimica, Politecnico di Bari, Italy and Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari (Italy); Tennyson, J. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

2014-12-09

Rate coefficients for dissociative electron attachment and electron-impact dissociation processes, involving vibrationally excited molecular oxygen, are presented. Analytical fits of the calculated numerical data, useful in the applications, are also provided.

ppcor: An R Package for a Fast Calculation to Semi-partial Correlation Coefficients.

Science.gov (United States)

Kim, Seongho

2015-11-01

Lack of a general matrix formula hampers implementation of the semi-partial correlation, also known as part correlation, to the higher-order coefficient. This is because the higher-order semi-partial correlation calculation using a recursive formula requires an enormous number of recursive calculations to obtain the correlation coefficients. To resolve this difficulty, we derive a general matrix formula of the semi-partial correlation for fast computation. The semi-partial correlations are then implemented on an R package ppcor along with the partial correlation. Owing to the general matrix formulas, users can readily calculate the coefficients of both partial and semi-partial correlations without computational burden. The package ppcor further provides users with the level of the statistical significance with its test statistic.

Procedure for obtaining neutron diffusion coefficients from neutron transport Monte Carlo calculations (AWBA Development Program)

International Nuclear Information System (INIS)

Gast, R.C.

1981-08-01

A procedure for defining diffusion coefficients from Monte Carlo calculations that results in suitable ones for use in neutron diffusion theory calculations is not readily obtained. This study provides a survey of the methods used to define diffusion coefficients from deterministic calculations and provides a discussion as to why such traditional methods cannot be used in Monte Carlo. This study further provides the empirical procedure used for defining diffusion coefficients from the RCP01 Monte Carlo program

Cross sections and rate coefficients for charge exchange reactions of protons with hydrocarbon molecules

International Nuclear Information System (INIS)

Janev, R.K.; Kato, T.; Wang, J.G.

2001-05-01

The available experimental and theoretical cross section data on charge exchange processes in collisions of protons with hydrocarbon molecules have been collected and critically assessed. Using well established scaling relationships for the charge exchange cross sections at low and high collision energies, as well as the known rate coefficients for these reactions in the thermal energy region, a complete cross section database is constructed for proton-C x H y charge exchange reactions from thermal energies up to several hundreds keV for all C x H y molecules with x=1, 2, 3 and 1 ≤ y ≤ 2x + 2. Rate coefficients for these charge exchange reactions have also been calculated in the temperature range from 0.1 eV to 20 keV. (author)

Measurement of secondary cosmic radiation and calculation of associated dose conversion coefficients for humans

International Nuclear Information System (INIS)

Simmer, Gregor

2012-01-01

Due to secondary cosmic radiation (SCR), pilots and flight attendants receive elevated effective doses at flight altitudes. For this reason, since 2003 aircrew members are considered as occupationally exposed, in Germany. This work deals with the calculation of dose conversion coefficients (DCC) for protons, neutrons, electrons, positrons, photons and myons, which are crucial for estimation of effective dose from SCR. For the first time, calculations were performed combining Geant4 - a Monte Carlo code developed at CERN - with the voxel phantoms for the reference female and male published in 2008 by ICRP and ICRU. Furthermore, measurements of neutron fluence spectra - which contribute the major part to the effective dose of SCR - were carried out at the Environmental Research Station Schneefernerhaus (UFS) located at 2650 m above sea level nearby the Zugspitze mountain, Germany. These measured neutron spectra, and additionally available calculated spectra, were then folded with the DCC calculated in this work, and effective dose rates for different heights were calculated.

A calculation of the surface recombination rate constant for hydrogen isotopes on metals

International Nuclear Information System (INIS)

Baskes, M.J.

1980-01-01

The surface recombination rate constant for hydrogen isotopes on a metal has been calculated using a simple model whose parameters may be determined by direct experimental measurements. Using the experimental values for hydrogen diffusivity, solubility, and sticking coefficient at zero surface coverage a reasonable prediction of the surface recombination constant may be made. The calculated recombination constant is in excellent agreement with experiment for bcc iron. A heuristic argument is developed which, along with the rate constant calculation, shows that surface recombination is important in those metals in which hydrogen has an exothermic heat of solution. (orig.)

Dose Rate and Mass Attenuation Coefficients of Gamma Ray for Concretes

CERN Document Server

Abdel-Latif, A A; Kansouh, W A; El-Sayed, F H

2003-01-01

This work is concerned with the study of the leakage gamma ray dose and mass attenuation coefficients for ordinary, basalt and dolomite concretes made from local ores. Concretes under investigation were constructed from gravel, basalt and dolomite ores, and then reconstructed with the addition of 3% steel fibers by weight. Measurements were carried out using a collimated beam from sup 6 sup 0 Co gamma ray source and sodium iodide (3x3) crystal with the genie 2000 gamma spectrometer. The obtained fluxes were transformed to gamma ray doses and displayed in the form of gamma ray dose rates distribution. The displayed curves were used to estimate the linear attenuation coefficients (mu), the relaxation lengths (lambda), half value layer (t sub 1 /2) and tenth value layer (t sub 1 /10). Also, The total mass attenuation coefficients of gamma ray have been calculated to the concerned concretes using XCOM (version 3.1) program and database elements cross sections from Z=1 to 100 at energies from 10 keV to 100 MeV. In...

Low temperature rate coefficients of the H + CH(+) → C(+) + H2 reaction: New potential energy surface and time-independent quantum scattering.

Science.gov (United States)

Werfelli, Ghofran; Halvick, Philippe; Honvault, Pascal; Kerkeni, Boutheïna; Stoecklin, Thierry

2015-09-21

The observed abundances of the methylidyne cation, CH(+), in diffuse molecular clouds can be two orders of magnitude higher than the prediction of the standard gas-phase models which, in turn, predict rather well the abundances of neutral CH. It is therefore necessary to investigate all the possible formation and destruction processes of CH(+) in the interstellar medium with the most abundant species H, H2, and e(-). In this work, we address the destruction process of CH(+) by hydrogen abstraction. We report a new calculation of the low temperature rate coefficients for the abstraction reaction, using accurate time-independent quantum scattering and a new high-level ab initio global potential energy surface including a realistic model of the long-range interaction between the reactants H and CH(+). The calculated thermal rate coefficient is in good agreement with the experimental data in the range 50 K-800 K. However, at lower temperatures, the experimental rate coefficient takes exceedingly small values which are not reproduced by the calculated rate coefficient. Instead, the latter rate coefficient is close to the one given by the Langevin capture model, as expected for a reaction involving an ion and a neutral species. Several recent theoretical works have reported a seemingly good agreement with the experiment below 50 K, but an analysis of these works show that they are based on potential energy surfaces with incorrect long-range behavior. The experimental results were explained by a loss of reactivity of the lowest rotational states of the reactant; however, the quantum scattering calculations show the opposite, namely, a reactivity enhancement with rotational excitation.

Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

Directory of Open Access Journals (Sweden)

Koji Ogata

2018-02-01

Full Text Available The octanol–water partition coefficient (logPow is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆Gwater values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of logPow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted logPow values.

Extracting rate coefficients from single-molecule photon trajectories and FRET efficiency histograms for a fast-folding protein.

Science.gov (United States)

Chung, Hoi Sung; Gopich, Irina V; McHale, Kevin; Cellmer, Troy; Louis, John M; Eaton, William A

2011-04-28

Recently developed statistical methods by Gopich and Szabo were used to extract folding and unfolding rate coefficients from single-molecule Förster resonance energy transfer (FRET) data for proteins with kinetics too fast to measure waiting time distributions. Two types of experiments and two different analyses were performed. In one experiment bursts of photons were collected from donor and acceptor fluorophores attached to a 73-residue protein, α(3)D, freely diffusing through the illuminated volume of a confocal microscope system. In the second, the protein was immobilized by linkage to a surface, and photons were collected until one of the fluorophores bleached. Folding and unfolding rate coefficients and mean FRET efficiencies for the folded and unfolded subpopulations were obtained from a photon by photon analysis of the trajectories using a maximum likelihood method. The ability of the method to describe the data in terms of a two-state model was checked by recoloring the photon trajectories with the extracted parameters and comparing the calculated FRET efficiency histograms with the measured histograms. The sum of the rate coefficients for the two-state model agreed to within 30% with the relaxation rate obtained from the decay of the donor-acceptor cross-correlation function, confirming the high accuracy of the method. Interestingly, apparently reliable rate coefficients could be extracted using the maximum likelihood method, even at low (rate coefficients and mean FRET efficiencies were also obtained in an approximate procedure by simply fitting the FRET efficiency histograms, calculated by binning the donor and acceptor photons, with a sum of three-Gaussian functions. The kinetics are exposed in these histograms by the growth of a FRET efficiency peak at values intermediate between the folded and unfolded peaks as the bin size increases, a phenomenon with similarities to NMR exchange broadening. When comparable populations of folded and unfolded

Coupling between the differential and perturbation theory methods for calculating sensitivity coefficients in nuclear transmutation problems

International Nuclear Information System (INIS)

Rossi, Lubianka Ferrari Russo

2014-01-01

The main target of this study is to introduce a new method for calculating the coefficients of sensibility through the union of differential method and generalized perturbation theory, which are the two methods generally used in reactor physics to obtain such variables. These two methods, separated, have some issues turning the sensibility coefficients calculation slower or computationally exhaustive. However, putting them together, it is possible to repair these issues and build a new equation for the coefficient of sensibility. The method introduced in this study was applied in a PWR reactor, where it was performed the sensibility analysis for the production and 239 Pu conversion rate during 120 days (1 cycle) of burnup. The computational code used for both burnup and sensibility analysis, the CINEW, was developed in this study and all the results were compared with codes widely used in reactor physics, such as CINDER and SERPENT. The new mathematical method for calculating the sensibility coefficients and the code CINEW provide good numerical agility and also good efficiency and security, once the new method, when compared with traditional ones, provide satisfactory results, even when the other methods use different mathematical approaches. The burnup analysis, performed using the code CINEW, was compared with the code CINDER, showing an acceptable variation, though CINDER presents some computational issues due to the period it was built. The originality of this study is the application of such method in problems involving temporal dependence and, not least, the elaboration of the first national code for burnup and sensitivity analysis. (author)

Cross sections and rate coefficients for charge exchange reactions of protons with hydrocarbon molecules

Energy Technology Data Exchange (ETDEWEB)

Janev, R.K.; Kato, T. [National Inst. for Fusion Science, Toki, Gifu (Japan); Wang, J.G. [Department of Physics and Astronomy, University of Georgia, Athens (United States)

2001-05-01

The available experimental and theoretical cross section data on charge exchange processes in collisions of protons with hydrocarbon molecules have been collected and critically assessed. Using well established scaling relationships for the charge exchange cross sections at low and high collision energies, as well as the known rate coefficients for these reactions in the thermal energy region, a complete cross section database is constructed for proton-C{sub x}H{sub y} charge exchange reactions from thermal energies up to several hundreds keV for all C{sub x}H{sub y} molecules with x=1, 2, 3 and 1 {<=} y {<=} 2x + 2. Rate coefficients for these charge exchange reactions have also been calculated in the temperature range from 0.1 eV to 20 keV. (author)

Calculation of conversion coefficients for clinical photon spectra using the MCNP code.

Science.gov (United States)

Lima, M A F; Silva, A X; Crispim, V R

2004-01-01

In this work, the MCNP4B code has been employed to calculate conversion coefficients from air kerma to the ambient dose equivalent, H*(10)/Ka, for monoenergetic photon energies from 10 keV to 50 MeV, assuming the kerma approximation. Also estimated are the H*(10)/Ka for photon beams produced by linear accelerators, such as Clinac-4 and Clinac-2500, after transmission through primary barriers of radiotherapy treatment rooms. The results for the conversion coefficients for monoenergetic photon energies, with statistical uncertainty <2%, are compared with those in ICRP publication 74 and good agreements were obtained. The conversion coefficients calculated for real clinic spectra transmitted through walls of concrete of 1, 1.5 and 2 m thick, are in the range of 1.06-1.12 Sv Gy(-1).

A theoretical study of the mechanism of the atmospherically relevant reaction of chlorine atoms with methyl nitrate, and calculation of the reaction rate coefficients at temperatures relevant to the troposphere.

Science.gov (United States)

Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

2015-03-21

The reaction between atomic chlorine (Cl) and methyl nitrate (CH3ONO2) is significant in the atmosphere, as Cl is a key oxidant, especially in the marine boundary layer, and alkyl nitrates are important nitrogen-containing organic compounds, which are temporary reservoirs of the reactive nitrogen oxides NO, NO2 and NO3 (NOx). Four reaction channels HCl + CH2ONO2, CH3OCl + NO2, CH3Cl + NO3 and CH3O + ClNO2 were considered. The major channel is found to be the H abstraction channel, to give the products HCl + CH2ONO2. For all channels, geometry optimization and frequency calculations were carried out at the M06-2X/6-31+G** level, while relative electronic energies were improved to the UCCSD(T*)-F12/CBS level. The reaction barrier (ΔE(‡)0K) and reaction enthalpy (ΔH(RX)298K) of the H abstraction channel were computed to be 0.61 and -2.30 kcal mol(-1), respectively, at the UCCSD(T*)-F12/CBS//M06-2X/6-31+G** level. Reaction barriers (ΔE(‡)0K) for the other channels are more positive and these pathways do not contribute to the overall reaction rate coefficient in the temperature range considered (200-400 K). Rate coefficients were calculated for the H-abstraction channel at various levels of variational transition state theory (VTST) including tunnelling. Recommended ICVT/SCT rate coefficients in the temperature range 200-400 K are presented for the first time for this reaction. The values obtained in the 200-300 K region are particularly important as they will be valuable for atmospheric modelling calculations involving reactions with methyl nitrate. The implications of the results to atmospheric chemistry are discussed. Also, the enthalpies of formation, ΔHf,298K, of CH3ONO2 and CH2ONO2 were computed to be -29.7 and 19.3 kcal mol(-1), respectively, at the UCCSD(T*)-F12/CBS level.

Monte Carlo calculation of the nuclear temperature coefficient in fast reactors

Energy Technology Data Exchange (ETDEWEB)

Matthes, W.

1974-04-15

A Monte Carlo program for the calculation of the nuclear temperature coefficient for fast reactors is described. The special difficulties for this problem are the energy and space dependence of the cross sections and the calculation of differential eifects. These difficulties are discussed in detail and the way for their solution chosen in this program is described. (auth)

Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

Science.gov (United States)

Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

2013-03-15

The minimum energy path (MEP) of the reaction, CF(3)CHFCF(3) + H → transition state (TS) → CF(3)CFCF(3) + H(2), has been computed at different ab initio levels and with density functional theory (DFT) using different functionals. The computed B3LYP/6-31++G**, BH&HLYP/cc-pVDZ, BMK/6-31++G**, M05/6-31+G**, M05-2X/6-31+G**, UMP2/6-31++G**, PUMP2/6-31++G**//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVDZ//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVTZ(spd,sp)//UMP2//6-31++G**, RCCSD(T)/CBS//M05/6-31+G**, and RCCSD(T)/CBS//UMP2/6-31++G** MEPs, and associated gradients and Hessians, were used in reaction rate coefficient calculations based on the transition state theory (TST). Reaction rate coefficients were computed between 300 and 1500 K at various levels of TST, which include conventional TST, canonical variational TST (CVT) and improved CVT (ICVT), and with different tunneling corrections, namely, Wigner, zero-curvature, and small-curvature (SCT). The computed rate coefficients obtained at different ab initio, DFT and TST levels are compared with experimental values available in the 1000-1200 K temperature range. Based on the rate coefficients computed at the ICVT/SCT level, the highest TST level used in this study, the BH&HLYP functional performs best among all the functionals used, while the RCCSD(T)/CBS//MP2/6-31++G** level is the best among all the ab initio levels used. Comparing computed reaction rate coefficients obtained at different levels of theory shows that, the computed barrier height has the strongest effect on the computed reaction rate coefficients as expected. Variational effects on the computed rate coefficients are found to be negligibly small. Although tunneling effects are relatively small at high temperatures (~1500 K), SCT corrections are significant at low temperatures (~300 K), and both barrier heights and the magnitudes of the imaginary frequencies affect SCT corrections. Copyright © 2012 Wiley Periodicals, Inc.

Calculation of high-order virial coefficients for the square-well potential.

Science.gov (United States)

Do, Hainam; Feng, Chao; Schultz, Andrew J; Kofke, David A; Wheatley, Richard J

2016-07-01

Accurate virial coefficients B_{N}(λ,ɛ) (where ɛ is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N=5-9 and well widths λ=1.1-2.0 using a very fast recursive method. The efficiency of the algorithm is enhanced significantly by exploiting permutation symmetry and by storing integrands for reuse during the calculation. For N=9 the storage requirements become sufficiently large that a parallel algorithm is developed. The methodology is general and is applicable to other discrete potentials. The computed coefficients are precise even near the critical temperature, and thus open up possibilities for analysis of criticality of the system, which is currently not accessible by any other means.

Calculation of neutron fluence to dose equivalent conversion coefficients using GEANT4

International Nuclear Information System (INIS)

Ribeiro, Rosane M.; Santos, Denison de S.; Queiroz Filho, Pedro P. de; Mauricio, CLaudia L.P.; Silva, Livia K. da; Pessanha, Paula R.

2014-01-01

Fluence to dose equivalent conversion coefficients provide the basis for the calculation of area and personal monitors. Recently, the ICRP has started a revision of these coefficients, including new Monte Carlo codes for benchmarking. So far, little information is available about neutron transport below 10 MeV in tissue-equivalent (TE) material performed with Monte Carlo GEANT4 code. The objective of this work is to calculate neutron fluence to personal dose equivalent conversion coefficients, H p (10)/Φ, with GEANT4 code. The incidence of monoenergetic neutrons was simulated as an expanded and aligned field, with energies ranging between thermal neutrons to 10 MeV on the ICRU slab of dimension 30 x 30 x 15 cm 3 , composed of 76.2% of oxygen, 10.1% of hydrogen, 11.1% of carbon and 2.6% of nitrogen. For all incident energy, a cylindrical sensitive volume is placed at a depth of 10 mm, in the largest surface of the slab (30 x 30 cm 2 ). Physic process are included for neutrons, photons and charged particles, and calculations are made for neutrons and secondary particles which reach the sensitive volume. Results obtained are thus compared with values published in ICRP 74. Neutron fluence in the sensitive volume was calculated for benchmarking. The Monte Carlo GEANT4 code was found to be appropriate to calculate neutron doses at energies below 10 MeV correctly. (author)

Improved method for calculating neoclassical transport coefficients in the banana regime

Energy Technology Data Exchange (ETDEWEB)

Taguchi, M., E-mail: taguchi.masayoshi@nihon-u.ac.jp [College of Industrial Technology, Nihon University, Narashino 275-8576 (Japan)

2014-05-15

The conventional neoclassical moment method in the banana regime is improved by increasing the accuracy of approximation to the linearized Fokker-Planck collision operator. This improved method is formulated for a multiple ion plasma in general tokamak equilibria. The explicit computation in a model magnetic field shows that the neoclassical transport coefficients can be accurately calculated in the full range of aspect ratio by the improved method. The some neoclassical transport coefficients for the intermediate aspect ratio are found to appreciably deviate from those obtained by the conventional moment method. The differences between the transport coefficients with these two methods are up to about 20%.

Transmission Loss Calculation using A and B Loss Coefficients in Dynamic Economic Dispatch Problem

Science.gov (United States)

Jethmalani, C. H. Ram; Dumpa, Poornima; Simon, Sishaj P.; Sundareswaran, K.

2016-04-01

This paper analyzes the performance of A-loss coefficients while evaluating transmission losses in a Dynamic Economic Dispatch (DED) Problem. The performance analysis is carried out by comparing the losses computed using nominal A loss coefficients and nominal B loss coefficients in reference with load flow solution obtained by standard Newton-Raphson (NR) method. Density based clustering method based on connected regions with sufficiently high density (DBSCAN) is employed in identifying the best regions of A and B loss coefficients. Based on the results obtained through cluster analysis, a novel approach in improving the accuracy of network loss calculation is proposed. Here, based on the change in per unit load values between the load intervals, loss coefficients are updated for calculating the transmission losses. The proposed algorithm is tested and validated on IEEE 6 bus system, IEEE 14 bus, system IEEE 30 bus system and IEEE 118 bus system. All simulations are carried out using SCILAB 5.4 (www.scilab.org) which is an open source software.

A comparison of measured and calculated values of air kerma rates from 137Cs in soil

Directory of Open Access Journals (Sweden)

V. P. Ramzaev

2015-01-01

Full Text Available In 2010, a study was conducted to determine the air gamma dose rate from 137Cs deposited in soil. The gamma dose rate measurements and soil sampling were performed at 30 reference plots from the south-west districts of the Bryansk region (Russia that had been heavily contaminated as a result of the Chernobyl accident. The 137Cs inventory in the top 20 cm of soil ranged from 260 kBq m–2 to 2800 kBq m–2. Vertical distributions of 137Cs in soil cores (6 samples per a plot were determined after their sectioning into ten horizontal layers of 2 cm thickness. The vertical distributions of 137Cs in soil were employed to calculate air kerma rates, K, using two independent methods proposed by Saito and Jacob [Radiat. Prot. Dosimetry, 1995, Vol. 58, P. 29–45] and Golikov et al. [Contaminated Forests– Recent Developments in Risk Identification and Future Perspective. Kluwer Academic Publishers, 1999. – P. 333–341]. A very good coincidence between the methods was observed (Spearman’s rank coefficient of correlation = 0.952; P<0.01; on average, a difference between the kerma rates calculated with two methods did not exceed 3%. The calculated air kerma rates agreed with the measured dose rates in air very well (Spearman’s coefficient of correlation = 0.952; P<0.01. For large grassland plots (n=19, the measured dose rates were on average 6% less than the calculated kerma rates. The tested methods for calculating the air dose rate from 137Cs in soil can be recommended for practical studies in radiology and radioecology. 

Calculation of generalized secant integral using binomial coefficients

International Nuclear Information System (INIS)

Guseinov, I.I.; Mamedov, B.A.

2004-01-01

A single series expansion relation is derived for the generalized secant (GS) integral in terms of binomial coefficients, exponential integrals and incomplete gamma functions. The convergence of the series is tested by the concrete cases of parameters. The formulas given in this study for the evaluation of GS integral show good rate of convergence and numerical stability

A numerical evaluation of prediction accuracy of CO2 absorber model for various reaction rate coefficients

Directory of Open Access Journals (Sweden)

Shim S.M.

2012-01-01

Full Text Available The performance of the CO2 absorber column using mono-ethanolamine (MEA solution as chemical solvent are predicted by a One-Dimensional (1-D rate based model in the present study. 1-D Mass and heat balance equations of vapor and liquid phase are coupled with interfacial mass transfer model and vapor-liquid equilibrium model. The two-film theory is used to estimate the mass transfer between the vapor and liquid film. Chemical reactions in MEA-CO2-H2O system are considered to predict the equilibrium pressure of CO2 in the MEA solution. The mathematical and reaction kinetics models used in this work are calculated by using in-house code. The numerical results are validated in the comparison of simulation results with experimental and simulation data given in the literature. The performance of CO2 absorber column is evaluated by the 1-D rate based model using various reaction rate coefficients suggested by various researchers. When the rate of liquid to gas mass flow rate is about 8.3, 6.6, 4.5 and 3.1, the error of CO2 loading and the CO2 removal efficiency using the reaction rate coefficients of Aboudheir et al. is within about 4.9 % and 5.2 %, respectively. Therefore, the reaction rate coefficient suggested by Aboudheir et al. among the various reaction rate coefficients used in this study is appropriate to predict the performance of CO2 absorber column using MEA solution. [Acknowledgement. This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF, funded by the Ministry of Education, Science and Technology (2011-0017220].

Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

International Nuclear Information System (INIS)

Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric M.; Ji, Wei

2015-01-01

Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Important swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. We show that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections

Research on compliance coefficient calculation for heterogeneity material bolted joints of reactor internal

International Nuclear Information System (INIS)

Li Qing; Ren Xin; Zhang Kangda

2009-01-01

Using the finite element method, calculation and test are conducted on the bolted joints of four different diameters, and the existing calculation method for bolt compliance coefficient is analyzed. The results indicate that the calculated and test results by finite element method are agreed well, and value D/t f and β have a linear relation. (authors)

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.

An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations.

Science.gov (United States)

Nagy, Szilvia; Pipek, János

2015-12-21

In wavelet based electronic structure calculations, introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refined solution scheme that determines the indices, where the refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution, we would like to determine whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.

Dose coefficients for radionuclides produced in high energy proton accelerator facilities. Coefficients for radionuclides not listed in ICRP publications

CERN Document Server

Kawai, K; Noguchi, H

2002-01-01

Effective dose coefficients, the committed effective dose per unit intake, by inhalation and ingestion have been calculated for 304 nuclides, including (1) 230 nuclides with half-lives >= 10 min and their daughters that are not listed in ICRP Publications and (2) 74 nuclides with half-lives < 10 min that are produced in a spallation target. Effective dose coefficients for inhalation of soluble or reactive gases have been calculated for 21 nuclides, and effective dose rates for inert gases have been calculated for 9 nuclides. Dose calculation was carried out using a general-purpose nuclear decay database DECDC developed at JAERI and a decay data library newly compiled from the ENSDF for the nuclides abundantly produced in a spallation target. The dose coefficients were calculated with the computer code DOCAP based on the respiratory tract model and biokinetic model of ICRP. The effective dose rates were calculated by considering both external irradiation from the surrounding cloud and irradiation of the lun...

Rate coefficients of exchange reactions accounting for vibrational excitation of reagents and products

Science.gov (United States)

Kustova, E. V.; Savelev, A. S.; Kunova, O. V.

2018-05-01

Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with the results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non-equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.

Calculation of age-dependent dose conversion coefficients for radionuclides uniformly distributed in air

International Nuclear Information System (INIS)

Hung, Tran Van; Satoh, Daiki; Takahashi, Fumiaki; Tsuda, Shuichi; Endo, Akira; Saito, Kimiaki; Yamaguchi, Yasuhiro

2005-02-01

Age-dependent dose conversion coefficients for external exposure to photons emitted by radionuclides uniformly distributed in air were calculated. The size of the source region in the calculation was assumed to be effectively semi-infinite in extent. Firstly, organ doses were calculated with a series of age-specific MIRD-5 type phantoms using MCNP code, a Monte Carlo transport code. The calculations were performed for mono-energetic photon sources of twelve energies from 10 keV to 5 MeV and for phantoms of newborn, 1, 5, 10 and 15 years, and adult. Then, the effective doses to the different age-phantoms from the mono-energetic photon sources were estimated based on the obtained organ doses. The calculated effective doses were used to interpolate the conversion coefficients of the effective doses for 160 radionuclides, which are important for dose assessment of nuclear facilities. In the calculation, energies and intensities of emitted photons from radionuclides were taken from DECDC, a recent compilation of decay data for radiation dosimetry developed at JAERI. The results are tabulated in the form of effective dose per unit concentration and time (Sv per Bq s m -3 ). (author)

Calculation of fuel and moderator temperature coefficients in APR1400 nuclear reactor by MVP code

International Nuclear Information System (INIS)

Pham Tuan Nam; Le Thi Thu; Nguyen Huu Tiep; Tran Viet Phu

2014-01-01

In this project, these fuel and moderator temperature coefficients were calculated in APR1400 nuclear reactor by MVP code. APR1400 is an advanced water pressurized reactor, that was researched and developed by Korea Experts, its electric power is 1400 MW. The neutronics calculations of full core is very important to analysis and assess a reactor. Results of these calculation is input data for thermal-hydraulics calculations, such as fuel and moderator temperature coefficients. These factors describe the self-safety characteristics of nuclear reactor. After obtaining these reactivity parameters, they were used to re-run the thermal hydraulics calculations in LOCA and RIA accidents. These thermal-hydraulics results were used to analysis effects of reactor physics parameters to thermal hydraulics situation in nuclear reactors. (author)

Assessment of LabSOCS as a tool for the calculation of self-attenuation coefficients in gamma spectrometry

Energy Technology Data Exchange (ETDEWEB)

Lopes, J.; De Medeiros, M. P.; Garcez, R.; Filgueiras, R.; Thalhofer, J.; Da Silva, A. X. [Universidade Federal do Rio de Janeiro, Programa de Engenharia Nuclear, Av. Horacio Macedo 2030, 21945-970 Rio de Janeiro (Brazil); Freitas R, W., E-mail: marqueslopez@yahoo.com.br [Instituto Militar de Engenharia, Secao de Engenharia Nuclear, Praca Gen. Tiburcio 80, 22290-270 Urca, Rio de Janeiro (Brazil)

2017-10-15

In spectrometry, the self-attenuation coefficients are fundamental to correct the efficiency of the detection of samples whose density is different from the radioactive standard. To facilitate the procedure of coefficient calculation, mathematical simulations have been widespread as a tool. In this paper, LabSOCS was used to calculate the self-attenuation coefficients for some geometries and the values found were compared to those obtained with MCNPX and experimental values. The percentage deviations found for the self-attenuation coefficient calculated by LabSOCS were below 1.6%, when compared to experimental values. In the extrapolation zone of the fitting curve of the experimental model, the deviations were below 1.9%. The results obtained show that the deviations increase proportionally to the amplitude between the density values of the radioactive standard and the sample. High percentage deviations were also obtained in simulations whose samples had high densities, complex geometries and low energy levels. However, the results indicate that LabSOCS is a tool which may be used in the calculation of self-attenuation coefficients. (Author)

Recent developments in biokinetic models and the calculation of internal dose coefficients

International Nuclear Information System (INIS)

Fell, T.P.; Phipps, A.W.; Kendall, G.M.; Stradling, G.N.

1997-01-01

In most cases the measurement of radioactivity in an environmental or biological sample will be followed by some estimation of dose and possibly risk, either to a population or an individual. This will normally involve the use of a dose coefficient (dose per unit intake value) taken from a compendium. In recent years the calculation of dose coefficients has seen many developments in both biokinetic modelling and computational capabilities. ICRP has recommended new models for the respiratory tract and for the systemic behavior of many of the more important elements. As well as this, a general age-dependent calculation method has been developed which involves an effectively continuous variation of both biokinetic and dosimetric parameters, facilitating more realistic estimation of doses to young people. These new developments were used in work for recent ICRP, IAEA and CEC compendia of dose coefficients for both members of the public (including children) and workers. This paper presents a general overview of the method of calculation of internal doses with particular reference to the actinides. Some of the implications for dose coefficients of the new models are discussed. For example it is shown that compared with data in ICRP Publications 30 and 54: the new respiratory tract model generally predicts lower deposition in systemic tissues per unit intake; the new biokinetic models for actinides allow for burial of material deposited on bone surfaces; age-dependent models generally feature faster turnover of material in young people. All of these factors can lead to substantially different estimates of dose and examples of the new dose coefficients are given to illustrate these differences. During the development of the new models for actinides, human bioassay data were used to validate the model. Thus, one would expect the new models to give reasonable predictions of bioassay quantities. Some examples of the bioassay applications, e.g., excretion data for the

Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Erpenbeck, J.J.; Kincaid, J.M.

1986-01-01

A nonequilibrium molecular dynamics method for the calculation of the mutual diffusion coefficient for a mixture of hard spheres is described. The method is applied to a 50-50 mixture of equidiameter particles having a mass ratio of 0.1 for the two species, at a volume of three times close-packing. By extrapolating the results to the limit of vanishing concentration gradient and infinite system size, we obtain a value in statistical agreement with the result obtained using a Green-Kubo molecular dynamics procedure, which is also described. The nonequilibrium calculation yields a mutual diffusion coefficient which decreases slightly with increasing concentration gradient. The Green-Kubo timecorrelation function for mutual diffusion displays a slow decay with time, qualitatively similar to the long-time tail which has been predicted by the hydrodynamic theory of Pomeau

Integral linear momentum balance in combining flows for calculating the pressure drop coefficients

International Nuclear Information System (INIS)

Bollmann, A.

1983-01-01

Equations for calculating the loss coefficient in combining flows in tee functions are obtained by an integral linear momentum balance. It is a practice, when solving this type of problem, to neglect the pressure difference in the upstream location as well as the wall-fluid interaction in the lateral branch of the junction. In this work it is demonstrated the influence of the above parameters on the loss coefficient based on experimental values and by apropriate algebraic manipulation of the loss coefficient values published by previous investigators. (Author) [pt

Calculation of the mass transfer coefficient for the combustion of a carbon particle

Energy Technology Data Exchange (ETDEWEB)

Scala, Fabrizio [Istituto di Ricerche sulla Combustione - CNR, P.le Tecchio 80, 80125 Napoli (Italy)

2010-01-15

In this paper we address the calculation of the mass transfer coefficient around a burning carbon particle in an atmosphere of O{sub 2}, N{sub 2}, CO{sub 2}, CO, and H{sub 2}O. The complete set of Stefan-Maxwell equations is analytically solved under the assumption of no homogeneous reaction in the boundary layer. An expression linking the oxygen concentration and the oxygen flux at the particle surface (as a function of the bulk gas composition) is derived which can be used to calculate the mass transfer coefficient. A very simple approximate explicit expression is also given for the mass transfer coefficient, that is shown to be valid in the low oxygen flux limit or when the primary combustion product is CO{sub 2}. The results are given in terms of a correction factor to the equimolar counter-diffusion mass transfer coefficient, which is typically available in the literature for specific geometries and/or fluid-dynamic conditions. The significance of the correction factor and the accuracy of the different available expressions is illustrated for several cases of practical interest. Results show that under typical combustion conditions the use of the equimolar counter-diffusion mass transfer coefficient can lead to errors up to 10%. Larger errors are possible in oxygen-enriched conditions, while the error is generally low in oxy-combustion. (author)

Cold collisions of SH- with He: Potential energy surface and rate coefficients

Science.gov (United States)

Bop, C. T.; Trabelsi, T.; Hammami, K.; Mogren Al Mogren, M.; Lique, F.; Hochlaf, M.

2017-09-01

Collisional energy transfer under cold conditions is of great importance from the fundamental and applicative point of view. Here, we investigate low temperature collisions of the SH- anion with He. We have generated a three-dimensional potential energy surface (PES) for the SH-(X1Σ+)-He(1S) van der Waals complex. The ab initio multi-dimensional interaction PES was computed using the explicitly correlated coupled cluster approach with simple, double, and perturbative triple excitation in conjunction with the augmented-correlation consistent-polarized valence triple zeta Gaussian basis set. The PES presents two minima located at linear geometries. Then, the PES was averaged over the ground vibrational wave function of the SH- molecule and the resulting two-dimensional PES was incorporated into exact quantum mechanical close coupling calculations to study the collisional excitation of SH- by He. We have computed inelastic cross sections among the 11 first rotational levels of SH- for energies up to 2500 cm-1. (De-)excitation rate coefficients were deduced for temperatures ranging from 1 to 300 K by thermally averaging the cross sections. We also performed calculations using the new PES for a fixed internuclear SH- distance. Both sets of results were found to be in reasonable agreement despite differences existing at low temperatures confirming that accurate predictions require the consideration of all internal degrees of freedom in the case of molecular hydrides. The rate coefficients presented here may be useful in interpreting future experimental work on the SH- negative ion colliding with He as those recently done for the OH--He collisional system as well as for possible astrophysical applications in case SH- would be detected in the interstellar medium.

Nuclear data for the calculation of thermal reactor reactivity coefficients

International Nuclear Information System (INIS)

1989-01-01

On its 15th meeting in Vienna, 16-20 June 1986, the International Nuclear Data Committee (INDC) considered it important to review the accuracy with which changes in thermal reactor reactivity resulting from changes in temperature and coolant density can be predicted. It was noted that reactor physicists in several countries had to adjust the thermal neutron cross-section data base in order to reproduce measured reactivity coefficients. Consequently, it appeared to be essential to examine the consistency of the integral and differential cross-section data and to make all the information available which has a bearing on reactivity coefficient prediction. Following the recommendation of the INDC, the Nuclear Data Section of the International Atomic Energy Agency, therefore, convened the Advisory Group Meeting on Nuclear Data for the Calculation of Thermal Reaction Reactivity Coefficients, in Vienna, Austria, 7-10 Dec. 1987. The Conclusions and Recommendations of the meeting together with the papers presented, are submitted in the present document. A separate abstract was prepared for each of these 12 papers. Refs, figs and tabs

Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Erpenbeck, J.J.; Kincaid, J.M.

1985-01-01

A nonequilibrium molecular dynamics method for the calculation of the mutual diffusion coefficient for a mixture of hard spheres is described. The method is applied to a 50-50 mixture of equidiameter particles having a mass ratio of 0.1 for the two species, at a volume of three times close-packing. By extrapolating the results to the limit of vanishing concentration gradient and infinite system size, we obtain a value in statistical agreement with the result obtained using a Green-Kubo molecular dynamics procedure which is also described. The nonequilibrium calculation yields a mutual diffusion coefficient which decreases slightly with increasing concentration gradient. The Green-Kubo time correlation function for mutual diffusion displays a slow decay with time, qualitatively similar to the long-time tail which has been predicted by the hydrodynamic theory of Pomeau

Study of oxygen mass transfer coefficient and oxygen uptake rate in a stirred tank reactor for uranium ore bioleaching

International Nuclear Information System (INIS)

Zokaei-Kadijani, S.; Safdari, J.; Mousavian, M.A.; Rashidi, A.

2013-01-01

Highlights: ► Mass transfer coefficient does not depend on biomass concentration. ► The pulp density has a negative effect on mass transfer coefficient. ► The pulp density is the unique factor that affects maximum OUR. ► In this work, Neale’s correlation is corrected for prediction of mass transfer coefficient. ► Biochemical reaction is a limiting factor in the uranium bioleaching process. - Abstract: In this work, the volumetric oxygen mass transfer coefficient and the oxygen uptake rate (OUR) were studied for uranium ore bioleaching process by Acidthiobacillus ferrooxidans in a stirred tank reactor. The Box-Bohnken design method was used to study the effect of operating parameters on the oxygen mass transfer coefficient. The investigated factors were agitation speed (rpm), aeration rate (vvm) and pulp density (% weight/volume) of the stirred tank reactor. Analysis of experimental results showed that the oxygen mass transfer coefficient had low dependence on biomass concentration but had higher dependence on the agitation speed, aeration rate and pulp density. The obtained biological enhancement factors were equal to ones in experiments. On the other hand, the obtained values for Damkohler number (Da < 0.468) indicated that the process was limited by the biochemical reaction rate. Experimental results obtained for oxygen mass transfer coefficient were correlated with the empirical relations proposed by Garcia-Ochoa and Gomez (2009) and Neale and Pinches (1994). Due to the high relative error in the correlation of Neale and Pinches, that correlation was corrected and the coefficient of determination was calculated to be 89%. The modified correlation has been obtained based on a wide range of operating conditions, which can be used to determine the mass transfer coefficient in a bioreactor

The rate coefficients for the processes of (n - n')-mixing in collisions of Rydberg atoms H*(n) with H(1s) atoms

International Nuclear Information System (INIS)

Mihajlov, A A; Ignjatovic, Lj M; Djuric, Z; Ljepojevic, N N

2004-01-01

This paper presents the results of semi-classical calculations of rate coefficients of (n - n')-mixing processes in collisions of Rydberg atoms H*(n) with H(1s) atoms. These processes have been modelled by the mechanism of the resonant energy exchange within the electron component of the H*(n) + H collisional system. The calculations of the rate coefficients, based on this model, were performed for the series of principal quantum numbers, n and n', and atomic, T a , and electronic, T e , temperatures. It was shown that these processes can be of significant influence on the populations of Rydberg atoms in weakly ionized plasmas (ionization degree ∼ -4 ), and therefore have to be included in appropriate models of such plasmas

Calculation of calcium diffusion coefficient of cement hardenings using minute pore data

International Nuclear Information System (INIS)

Hitomi, Takashi; Takeda, Nobufumi; Iriya, Keishiro

2009-01-01

This report describes the calculations of the diffusion coefficient of the Ca ion of cement hardenings using minute pore data. The observed hardenings were ordinary Portland cement (OPC), low-heat Portland cement with fly ash (LPC+FA) and highly fly ash containing silica fume cement (HFSC). The samples were cured in the standard and artificially leached by accelerated test. Minute pore datas of the cement hardenings were acquired with image processing of internal structural information obtained from high resolution X-ray computed tomography observations. Upon analysis, several voxels are combined into one bigger voxel, the diffusion coefficient of the voxels were determined in proportion to the number of voxels which were included in. The results reveal that the change in the calcium diffusion coefficient of OPC due to leaching was large, but the LPC+FA and HFSC cements exhibited even greater changes than OPC. It is suggested that the diffusion coefficients are proportional to the Ca/Si ratio of the samples. (author)

Technical characterization of dialysis fluid flow and mass transfer rate in dialyzers with various filtration coefficients using dimensionless correlation equation.

Science.gov (United States)

Fukuda, Makoto; Yoshimura, Kengo; Namekawa, Koki; Sakai, Kiyotaka

2017-06-01

The objective of the present study is to evaluate the effect of filtration coefficient and internal filtration on dialysis fluid flow and mass transfer coefficient in dialyzers using dimensionless mass transfer correlation equations. Aqueous solution of vitamin B 12 clearances were obtained for REXEED-15L as a low flux dialyzer, and APS-15EA and APS-15UA as high flux dialyzers. All the other design specifications were identical for these dialyzers except for filtration coefficient. The overall mass transfer coefficient was calculated, moreover, the exponents of Reynolds number (Re) and film mass transfer coefficient of the dialysis-side fluid (k D ) for each flow rate were derived from the Wilson plot and dimensionless correlation equation. The exponents of Re were 0.4 for the low flux dialyzer whereas 0.5 for the high flux dialyzers. Dialysis fluid of the low flux dialyzer was close to laminar flow because of its low filtration coefficient. On the other hand, dialysis fluid of the high flux dialyzers was assumed to be orthogonal flow. Higher filtration coefficient was associated with higher k D influenced by mass transfer rate through diffusion and internal filtration. Higher filtration coefficient of dialyzers and internal filtration affect orthogonal flow of dialysis fluid.

A new method to calculate pressure drop and shell-side heat transfer coefficient in a shell-and-tube heat exchanger

International Nuclear Information System (INIS)

Baptista Filho, B.D.; Konuk, A.A.

1981-01-01

A new method to calculate pressure drop (Δp) and shell-side heat transfer coefficient (h sub(c)) in a shell-and-tube heat exchanger with segmental baffles is presented. The method is based on the solution of the equations of conservation of mass and momentum between two baffles. The calculated distributions of pressure and velocities given respectively, Δp and h sub(c). The values of Δp and h sub(c) are correlated for a given geometry whit the shell side fluid properties and flow rate. The calculated and experimental results agree very well for a U-Tube heat exchanger. (Author) [pt

Calculation of the dispersion-dipole coefficients for interactions between H, He, and H2

International Nuclear Information System (INIS)

Bishop, D.M.; Pipin, J.

1993-01-01

Collisions between atoms and molecules create an induced dipole moment which, at long range separations, stems, in part, from the van der Waals interactions between the colliding species. This contribution is known as the dispersion dipole moment and is of the order R -7 , where R is the separation between particles. Although there have been several approximate calculations of the dispersion-dipole coefficients which govern this contribution, and are the counterparts to the van der Waals dispersion-energy coefficients, there have been few ab initio calculations. In this article we present highly accurate results, based on explicitly electron-correlated wave functions, for the dispersion-dipole coefficients pertaining to interactions between pairs chosen from H, He, and H 2 . We also obtain values with some of the currently used approximate formulas. A comparison shows that these values differ, in general, by a significant amount (∼20--∼40 %) from the accurate ones. We also tabulate values of the dipole--dipole-quadrupole polarizability tensor (B) for imaginary frequency (iω) for a range of frequencies appropriate to a 64-point Gauss--Legendre quadrature for H, He, and H 2 . These values were used in certain numerical integrations we made to verify our original results which had been obtained by analytic integration---they may, however, be useful in other contexts. For H--H 2 and H 2 --H 2 , these are the only ab initio calculations of the dispersion-dipole coefficients of which we are aware

Determination of the N2 recombination rate coefficient in the ionosphere

Science.gov (United States)

Orsini, N.; Torr, D. G.; Brinton, H. C.; Brace, L. H.; Hanson, W. B.; Hoffman, J. H.; Nier, A. O.

1977-01-01

Measurements of aeronomic parameters made by the Atmosphere Explorer-C satellite are used to determine the recombination rate coefficient of N2(+) in the ionosphere. The rate is found to increase significantly with decreasing electron density. Values obtained range from approximately 1.4 x 10 to the -7th to 3.8 x 10 to the -7th cu cm/sec. This variation is explained in a preliminary way in terms of an increase in the rate coefficient with vibrational excitation. Thus, high electron densities depopulate high vibrational levels reducing the effective recombination rate, whereas, low electron densities result in an enhancement in the population of high vibrational levels, thus, increasing the effective recombination rate.

The rate coefficients for the processes of (n - n')-mixing in collisions of Rydberg atoms H*(n) with H(1s) atoms

Energy Technology Data Exchange (ETDEWEB)

Mihajlov, A A [Institute of Physics, PO Box 57, 11001 Belgrade (Serbia and Montenegro); Ignjatovic, Lj M [Institute of Physics, PO Box 57, 11001 Belgrade (Serbia and Montenegro); Djuric, Z [Silvaco Data Systems, Compass Point, St Ives PE27 5JL (United Kingdom); Ljepojevic, N N [Silvaco Data Systems, Compass Point, St Ives PE27 5JL (United Kingdom)

2004-11-28

This paper presents the results of semi-classical calculations of rate coefficients of (n - n')-mixing processes in collisions of Rydberg atoms H*(n) with H(1s) atoms. These processes have been modelled by the mechanism of the resonant energy exchange within the electron component of the H*(n) + H collisional system. The calculations of the rate coefficients, based on this model, were performed for the series of principal quantum numbers, n and n', and atomic, T{sub a}, and electronic, T{sub e}, temperatures. It was shown that these processes can be of significant influence on the populations of Rydberg atoms in weakly ionized plasmas (ionization degree {approx}<10{sup -4}), and therefore have to be included in appropriate models of such plasmas.

Monte Carlo calculations of calibrations of calibration coefficients of ATL monitors installed at NPP Temelin

International Nuclear Information System (INIS)

Solc, J.; Suran, J.; Novotna, M.; Pavlis, J.

2008-01-01

The contribution describes a technique of determination of calibration coefficients of a radioactivity monitor using Monte Carlo calculations. The monitor is installed at the NPP Temelin adjacent to lines with a radioactive medium. The output quantity is the activity concentration (in Bq/m3) that is converted from the number of counts per minute measured by the monitor. The value of this conversion constant, i.e. calibration coefficient, was calculated for gamma photons emitted by Co-60 and compared to the data stated by the manufacturer and supplier of these monitors, General Atomic Electronic Systems, Inc., USA. Results of the comparison show very good agreement between calculations and manufacturer data; the differences are lower than the quadratic sum of uncertainties. (authors)

Calculation of photon attenuation coefficients of elements and compounds from approximate semi-analytical formulae

International Nuclear Information System (INIS)

Roteta, M.; Baro, J.; Fernandez-Varea, J.M.; Salvat, F.

1994-01-01

The FORTRAN 77 code PHOTAC to compute photon attenuation coefficients of elements and compounds is described. The code is based on the semi-analytical approximate atomic cross sections proposed by Baro et al. (1994). Photoelectric cross sections are calculated directly from a simple analytical expression. Atomic cross sections for coherent and incoherent scattering and for pair production are obtained as integrals of the corresponding differential cross sections. These integrals are evaluated, to a pre-selected accuracy, by using a 20-point Gauss adaptive integration algorithm. Calculated attenuation coefficients agree with recently compiled databases to within equal 1%, in the energy range from 1 KeV to 1 GeV. The complete source listing of the program PHOTAC is included

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.

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 ([Formula: see text] 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 [Formula: see text] 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 [Formula: see text]. 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 [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

International Nuclear Information System (INIS)

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

2003-01-01

The van der Waals coefficients, C 6 , C 8 , and C 10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D 8 and the three-body coefficient, C 9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

Determination of sedimentation rates and absorption coefficient of ...

African Journals Online (AJOL)

DR. MIKE HORSFALL

particles have pores that can absorb radiation. Gamma rays have been used to study the absorption coefficients of cobalt(II) insoluble compounds (Essien and Ekpe, 1998), densities of marine sediments. (Gerland and Villinger, 1995) and soil particle-size distribution (Vaz et al., 1992). In this study, sedimentation rates of ...

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface.

Science.gov (United States)

Li, Jun; Guo, Hua

2018-03-15

Thermal rate coefficients for the title reaction and its various isotopologues are computed using a tunneling-corrected transition-state theory on a global potential energy surface recently developed by fitting a large number of high-level ab initio points. The calculated rate coefficients are found to agree well with the measured ones in a wide temperature range, validating the accuracy of the potential energy surface. Strong non-Arrhenius effects are found at low temperatures. In addition, the calculations reproduced the primary and secondary kinetic isotope effects. These results confirm the strong influence of tunneling to this heavy-light-heavy hydrogen abstraction reaction.

METHODOLOGY FOR CALCULATION OF HORIZONTAL WATER PERMEABILITY COEFFICIENT IN SOIL CAPILLARY BORDER

Directory of Open Access Journals (Sweden)

E. I. Michnevich

2011-01-01

Full Text Available The paper shows that for overall estimation of soil water permeability it is necessary to know a horizontal water permeability value of a soil capillary border in addition to coefficients of filtration and permeability. Relations allowing to determine soil permeability in the area of incomplete saturation, are given in the paper. For a fully developed capillary border some calculation formulae have been obtained in the form of algebraic polynomial versus soil grading (grain composition. These formulae allow to make more accurate calculations while designing and operating  reclamation works.

Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

Science.gov (United States)

Bley, Michael; Duvail, Magali; Guilbaud, Philippe; Dufrêche, Jean-François

2017-10-19

Herein, a new theoretical method is presented for predicting osmotic equilibria and activities, where a bulk liquid and its corresponding vapor phase are simulated by means of molecular dynamics using explicit polarization. Calculated time-averaged number density profiles provide the amount of evaporated molecules present in the vapor phase and consequently the vapor-phase density. The activity of the solvent and the corresponding osmotic coefficient are determined by the vapor density at different solute concentrations with respect to the reference vapor density of the pure solvent. With the extended Debye-Hückel equation for the activity coefficient along with the corresponding Gibbs-Duhem relation, the activity coefficients of the solutes are calculated by fitting the osmotic coefficients. A simple model based on the combination of Poisson processes and Maxwell-Boltzmann velocity distributions is introduced to interpret statistical phenomena observed during the simulations, which are related to evaporation and recondensation. This method is applied to aqueous dysprosium nitrate [Dy(NO 3 ) 3 ] solutions at different concentrations. The obtained densities of the liquid bulk and the osmotic and activity coefficients are in good agreement with the experimental results for concentrated and saturated solutions. Density profiles of the liquid-vapor interface at different concentrations provide detailed insight into the spatial distributions of all compounds.

The Influence of Particle Charge on Heterogeneous Reaction Rate Coefficients

Science.gov (United States)

Aikin, A. C.; Pesnell, W. D.

2000-01-01

The effects of particle charge on heterogeneous reaction rates are presented. Many atmospheric particles, whether liquid or solid are charged. This surface charge causes a redistribution of charge within a liquid particle and as a consequence a perturbation in the gaseous uptake coefficient. The amount of perturbation is proportional to the external potential and the square of the ratio of debye length in the liquid to the particle radius. Previous modeling has shown how surface charge affects the uptake coefficient of charged aerosols. This effect is now included in the heterogeneous reaction rate of an aerosol ensemble. Extension of this analysis to ice particles will be discussed and examples presented.

Determination of the reaction rate coefficient of sulphide mine tailings deposited under water.

Science.gov (United States)

Awoh, Akué Sylvette; Mbonimpa, Mamert; Bussière, Bruno

2013-10-15

The efficiency of a water cover to limit dissolved oxygen (DO) availability to underlying acid-generating mine tailings can be assessed by calculating the DO flux at the tailings-water interface. Fick's equations, which are generally used to calculate this flux, require knowing the effective DO diffusion coefficient (Dw) and the reaction (consumption) rate coefficient (Kr) of the tailings, or the DO concentration profile. Whereas Dw can be accurately estimated, few studies have measured the parameter Kr for submerged sulphide tailings. The objective of this study was to determine Kr for underwater sulphide tailings in a laboratory experiment. Samples of sulphide mine tailings (an approximately 6 cm layer) were placed in a cell under a water cover (approximately 2 cm) maintained at constant DO concentration. Two tailings were studied: TA1 with high sulphide content (83% pyrite) and TA2 with low sulphide content (2.8% pyrite). DO concentration was measured with a microelectrode at various depths above and below the tailings-water interface at 1 mm intervals. Results indicate that steady-state condition was rapidly attained. As expected, a diffusive boundary layer (DBL) was observed in all cases. An iterative back-calculation process using the numerical code POLLUTEv6 and taking the DBL into account provided the Kr values used to match calculated and experimental concentration profiles. Kr obtained for tailings TA1 and TA2 was about 80 d(-1) and 6.5 d(-1), respectively. For comparison purposes, Kr obtained from cell tests on tailings TA1 was lower than Kr calculated from the sulphate production rate obtained from shake-flask tests. Steady-state DO flux at the water-tailings interface was then calculated with POLLUTEv6 using tailings characteristics Dw and Kr. For the tested conditions, DO flux ranged from 608 to 758 mg O2/m(2)/d for tailings TA1 and from 177 to 221 mg O2/m(2)/d for tailings TA2. The impact of placing a protective layer of inert material over

CALCULATION OF FLUENCE-TO-EFFECTIVE DOSE CONVERSION COEFFICIENTS FOR THE OPERATIONAL QUANTITY PROPOSED BY ICRU RC26.

Science.gov (United States)

Endo, Akira

2017-07-01

Fluence-to-effective dose conversion coefficients have been calculated for photons, neutrons, electrons, positrons, protons, muons, pions and helium ions for various incident angles of radiations. The aim of this calculation is to provide a set of conversion coefficients to the Report Committee 26 (RC26) of the International Commission on Radiation Units and Measurements (ICRU) for use in defining personal dose equivalent for individual monitoring. The data sets comprise effective dose conversion coefficients for incident angles of radiations from 0° to ±90° in steps of 15° and at ±180°. Conversion coefficients for rotational, isotropic, superior hemisphere semi-isotropic and inferior hemisphere semi-isotropic irradiations are also included. Numerical data of the conversion coefficients are presented as supplementary data. The conversion coefficients are used to define the personal dose equivalent, which is being considered by the ICRU RC26, as the operational quantity for individual monitoring. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

Science.gov (United States)

Bhatnagar, Navendu; Kamath, Ganesh; Chelst, Issac; Potoff, Jeffrey J

2012-07-07

The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug availability and bioaccumulation potential of trace contaminants. In this work, adaptive biasing force molecular dynamics simulations are used to determine absolute free energies of hydration, solvation, and 1-octanol-water partition coefficients for n-alkanes from methane to octane. Two approaches are evaluated; the direct transfer of the solute from 1-octanol to water phase, and separate transfers of the solute from the water or 1-octanol phase to vacuum, with both methods yielding statistically indistinguishable results. Calculations performed with the TIP4P and SPC∕E water models and the TraPPE united-atom force field for n-alkanes show that the choice of water model has a negligible effect on predicted free energies of transfer and partition coefficients for n-alkanes. A comparison of calculations using wet and dry octanol phases shows that the predictions for log K(ow) using wet octanol are 0.2-0.4 log units lower than for dry octanol, although this is within the statistical uncertainty of the calculation.

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

International Nuclear Information System (INIS)

Reva, T.D.; Semenov, A.M.

1984-01-01

Statistically significant estimations of the second, third and fourth group integrals of sodium and potassium vapors were obtained in the framework of the initial atom method on the basis of semiempirical equation of state derived by the authors. Possibility is duscussed of estimating dimer, trimer and tetramer concentrations from these data with account of unideality of vapors. High rate of convergence of density and pressure group expansion is demonstrated. Virial coefficients were calculated. It is shown that virial expansions of thermodynamic functions diverge at elevated densities of the gases under study. The estimations of senior virial coefficients of sodium and potassium vapors available in literature were proved to be faulty

Simple Closed-Form Expression for Penning Reaction Rate Coefficients for Cold Molecular Collisions by Non-Hermitian Time-Independent Adiabatic Scattering Theory.

Science.gov (United States)

Pawlak, Mariusz; Ben-Asher, Anael; Moiseyev, Nimrod

2018-01-09

We present a simple expression and its derivation for reaction rate coefficients for cold anisotropic collision experiments based on adiabatic variational theory and time-independent non-Hermitian scattering theory. We demonstrate that only the eigenenergies of the resulting one-dimensional Schrödinger equation for different complex adiabats are required. The expression is applied to calculate the Penning ionization rate coefficients of an excited metastable helium atom with molecular hydrogen in an energy range spanning from hundreds of kelvins down to the millikelvin regime. Except for trivial quantities like the masses of the nuclei and the bond length of the diatomic molecule participating in the collision, one needs as input data only the complex potential energy surface (CPES). In calculations, we used recently obtained ab initio CPES by D. Bhattacharya et al. ( J. Chem. Theory Comput. 2017 , 13 , 1682 - 1690 ) without fitting parameters. The results show good accord with current measurements ( Nat. Phys. 2017 , 13 , 35 - 38 ).

Calculation of the correlation coefficients between the numbers of counts (peak areas and backgrounds) obtained from gamma-ray spectra

International Nuclear Information System (INIS)

Korun, M.; Vodenik, B.; Zorko, B.

2016-01-01

Two simple methods for calculating the correlations between peaks appearing in gamma-ray spectra are described. We show how the areas are correlated when the peaks do not overlap, but the spectral regions used for the calculation of the background below the peaks do. When the peaks overlap, the correlation can be stronger than in the case of the non-overlapping peaks. The methods presented are simplified to the extent of allowing their implementation with manual calculations. They are intended for practitioners as additional tools to be used when the correlations between the areas of the peaks in the gamma-ray spectra are to be calculated. Also, the correlation coefficient between the number of counts in the peak and the number of counts in the continuous background below the peak is derived. - Highlights: • The correlation coefficients between areas of closely spaced peaks are assessed. • For isolated peaks the correlation arises from the common continuous background. • If peaks overlap the correlation coefficient depends on how much they overlap. • If peaks overlap also the background height affects the correlation coefficient. • The correlation coefficient between the peak area and its background is −1.

Rate coefficients for hydrogen abstraction reaction of pinonaldehyde

Indian Academy of Sciences (India)

The H abstraction reaction from the –CHO group was found to be the most dominant reaction channelamong all the possible reaction pathways and its corresponding rate coefficient at 300 K is kEckart's unsymmetrical= 3.86 ×10-10 cm3 molecule-1 s-1. Whereas the channel with immediate lower activation energy is the ...

Calculating the Effect of External Shading on the Solar Heat Gain Coefficient of Windows

Energy Technology Data Exchange (ETDEWEB)

Kohler, Christian [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Shukla, Yash [CEPT Univ., Ahmedabad (India); Rawal, Rajan [CEPT Univ., Ahmedabad (India)

2017-08-09

Current prescriptive building codes have limited ways to account for the effect of solar shading, such as overhangs and awnings, on window solar heat gains. We propose two new indicators, the adjusted Solar Heat Gain Coefficient (aSHGC) which accounts for external shading while calculating the SHGC of a window, and a weighted SHGC (SHGCw) which provides a seasonal SHGC weighted by solar intensity. We demonstrate a method to calculate these indices using existing tools combined with additional calculations. The method is demonstrated by calculating the effect of an awning on a clear double glazing in New Delhi.

Temperature and void reactivity coefficient calculations for the high flux isotope reactor safety analysis report

International Nuclear Information System (INIS)

Engle, W.W. Jr.; Williams, L.R.

1994-07-01

This report provides documentation of a series of calculations performed in 1991 in order to provide input for the High Flux Isotope Reactor Safety Analysis Report. In particular, temperature and void reactivity coefficients were calculated for beginning-of-life, end-of-life, and xenon equilibrium (29 h) conditions. Much of the data used to prepare the computer models for these calculations was derived from the original HFIR nuclear design study

Recent progress on the calculation of three-loop heavy flavor Wilson coefficients in deep-inelastic scattering

International Nuclear Information System (INIS)

Ablinger, J.; Hasselhuhn, A.; Schneider, C.; Behring, A.; Bluemlein, J.; Freitas, A. de; Raab, C.; Round, M.; Manteuffel, A. von

2014-07-01

We report on our latest results in the calculation of the three-loop heavy flavor contributions to the Wilson coefficients in deep-inelastic scattering in the asymptotic region Q 2 >>m 2 . We discuss the different methods used to compute the required operator matrix elements and the corresponding Feynman integrals. These methods very recently allowed us to obtain a series of new operator matrix elements and Wilson coefficients like the flavor non-singlet and pure singlet Wilson coefficients.

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

Science.gov (United States)

Dateo, Christopher E.; Walch, Stephen P.

2002-01-01

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Numerical calculation of wall-to-bed heat transfer coefficients in gas-fluidized beds

NARCIS (Netherlands)

Kuipers, J.A.M.; Prins, W.; van Swaaij, W.P.M.

1992-01-01

A computer model for a hot gas-fluidized bed has been developed. The theoretical description is based on a two-fluid model (TFM) approach in which both phases are considered to be continuous and fully interpenetrating. Local wall-to-bed heat-transfer coefficients have been calculated by the

Rate Coefficient Measurements of the Reaction CH3 + O2 = CH3O + O

Science.gov (United States)

Hwang, S. M.; Ryu, Si-Ok; DeWitt, K. J.; Rabinowitz, M. J.

1999-01-01

Rate coefficients for the reaction CH3 + O2 = CH3O + O were measured behind reflected shock waves in a series of lean CH4-O2-Ar mixtures using hydroxyl and methyl radical diagnostics. The rate coefficients are well represented by an Arrhenius expression given as k = (1.60(sup +0.67, sub -0.47 ) x 10(exp 13) e(-15813 +/- 587 K/T)/cubic cm.mol.s. This expression, which is valid in the temperature range 1575-1822 K, supports the downward trend in the rate coefficients that has been reported in recent determinations. All measurements to date, including the present study, have been to some extent affected by secondary reactions. The complications due to secondary reactions, choice of thermochemical data, and shock-boundary layer interactions that affect the determination of the rate coefficients are examined.

Rate Coefficient Measurements of the Reaction CH3+O2+CH3O+O

Science.gov (United States)

Hwang, S. M.; Ryu, Si-Ok; DeWitt, K. J.; Rabinowitz, M. J.

1999-01-01

Rate coefficients for the reaction CH3 + O2 = CH3O + O were measured behind reflected shock waves in a series of lean CH4-O2-Ar mixtures using hydroxyl and methyl radical diagnostics. The rate coefficients are well represented by an Arrhenius expression given as k = (1.60(sup +0.67, -0.47)) X 10(exp 13) exp(- 15813 +/- 587 K/T)cc/mol s. This expression, which is valid in the temperature range 1575-1822 K, supports the downward trend in the rate coefficients that has been reported in recent determinations. All measurements to date, including the present study, have been to some extent affected by secondary reactions. The complications due to secondary reactions, choice of thermochemical data, and shock-boundary layer interactions that affect the determination of the rate coefficients are examined.

Chapter 10: Calculation of the temperature coefficient of reactivity of a graphite-moderated reactor

International Nuclear Information System (INIS)

Brown, G.; Richmond, R.; Stace, R.H.W.

1963-01-01

The temperature coefficients of reactivity of the BEPO, Windscale and Calder reactors are calculated, using the revised methods given by Lockey et al. (1956) and by Campbell and Symonds (1962). The results are compared with experimental values. (author)

Tank Z-361 dose rate calculations

International Nuclear Information System (INIS)

Richard, R.F.

1998-01-01

Neutron and gamma ray dose rates were calculated above and around the 6-inch riser of tank Z-361 located at the Plutonium Finishing Plant. Dose rates were also determined off of one side of the tank. The largest dose rate 0.029 mrem/h was a gamma ray dose and occurred 76.2 cm (30 in.) directly above the open riser. All other dose rates were negligible. The ANSI/ANS 1991 flux to dose conversion factor for neutrons and photons were used in this analysis. Dose rates are reported in units of mrem/h with the calculated uncertainty shown within the parentheses

Recent progress on the calculation of three-loop heavy flavor Wilson coefficients in deep-inelastic scattering

Energy Technology Data Exchange (ETDEWEB)

Ablinger, J.; Hasselhuhn, A.; Schneider, C. [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation (RISC); Behring, A.; Bluemlein, J.; Freitas, A. de; Raab, C.; Round, M. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Manteuffel, A. von [Mainz Univ. (Germany). PRISMA Cluster of Excellence; Wissbrock, F. [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation (RISC); Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); IHES Institut des Hautes Etudes Scientifiques, Bures-sur-Yvette (France)

2014-07-15

We report on our latest results in the calculation of the three-loop heavy flavor contributions to the Wilson coefficients in deep-inelastic scattering in the asymptotic region Q{sup 2}>>m{sup 2}. We discuss the different methods used to compute the required operator matrix elements and the corresponding Feynman integrals. These methods very recently allowed us to obtain a series of new operator matrix elements and Wilson coefficients like the flavor non-singlet and pure singlet Wilson coefficients.

Proposals for Calculation of Bucking Coefficient for Concrete-Filled Steel Tube Columns

Science.gov (United States)

Krishan, A. L.; Sagadatov, A. I.; Surovtsov, M. M.

2017-11-01

This paper demonstrates that the methodology currently standardized in Russia to factor in the flexibility of reinforced concrete components under extra-central compression produce results that satisfactorily match the experimental values; however, that only holds for the components with a flexibility of λ=40÷60. Given the complex stress state of the concrete core and the steel shell as well as due to the concrete-filled steel tube columns being prone to deformation, this method cannot be used to reliably calculate their load capacity. The literature review has revealed many researchers’ suggestions to factor in the flexibility of concrete-filled steel tubes by means of the buckling coefficient that reduces the limit value of longitudinal force a short compressed element can take. We have analyzed the methods currently standardized in Europe and China as well as more advanced methods proposed by Chinese scientists. Calculating by these methods led to the results that excessively deviated from experimental values. By statistically analyzing a large volume of own and third-party research data as well as the data obtained by non-linear deformation computing, we have derived a new formula to determine the bucking coefficient depending on the relative flexibility.

Reduced Variance using ADVANTG in Monte Carlo Calculations of Dose Coefficients to Stylized Phantoms

Science.gov (United States)

Hiller, Mauritius; Bellamy, Michael; Eckerman, Keith; Hertel, Nolan

2017-09-01

The estimation of dose coefficients of external radiation sources to the organs in phantoms becomes increasingly difficult for lower photon source energies. This study focus on the estimation of photon emitters around the phantom. The computer time needed to calculate a result within a certain precision can be lowered by several orders of magnitude using ADVANTG compared to a standard run. Using ADVANTG which employs the DENOVO adjoint calculation package enables the user to create a fully populated set of weight windows and source biasing instructions for an MCNP calculation.

New method for calculating the coupling coefficient in graded index optical fibers

Science.gov (United States)

Savović, Svetislav; Djordjevich, Alexandar

2018-05-01

A simple method is proposed for determining the mode coupling coefficient D in graded index multimode optical fibers. It only requires observation of the output modal power distribution P(m, z) for one fiber length z as the Gaussian launching modal power distribution changes, with the Gaussian input light distribution centered along the graded index optical fiber axis (θ0 = 0) without radial offset (r0 = 0). A similar method we previously proposed for calculating the coupling coefficient D in a step-index multimode optical fibers where the output angular power distributions P(θ, z) for one fiber length z with the Gaussian input light distribution launched centrally along the step-index optical fiber axis (θ0 = 0) is needed to be known.

New rate coefficients of CS in collision with para- and ortho-H2 and astrophysical implications

Science.gov (United States)

Denis-Alpizar, Otoniel; Stoecklin, Thierry; Guilloteau, Stéphane; Dutrey, Anne

2018-05-01

Astronomers use the CS molecule as a gas mass tracer in dense regions of the interstellar medium, either to measure the gas density through multi-line observations or the level of turbulence. This necessarily requires the knowledge of the rates coefficients with the most common colliders in the interstellar medium, He and H2. In the present work, the close coupling collisional rates are computed for the first thirty rotational states of CS in collision with para- and ortho-H2 using a recent rigid rotor potential energy surface. Some radiative transfer calculations, using typical astrophysical conditions, are also performed to test this new set of data and to compare with the existing ones.

Sample Size Calculation for Estimating or Testing a Nonzero Squared Multiple Correlation Coefficient

Science.gov (United States)

Krishnamoorthy, K.; Xia, Yanping

2008-01-01

The problems of hypothesis testing and interval estimation of the squared multiple correlation coefficient of a multivariate normal distribution are considered. It is shown that available one-sided tests are uniformly most powerful, and the one-sided confidence intervals are uniformly most accurate. An exact method of calculating sample size to…

Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

Science.gov (United States)

Mohammadinasab, E.; Pérez-Sánchez, H.; Goodarzi, M.

2017-12-01

A predictive model for determination partition coefficient (log P) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water log P and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.

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

International Nuclear Information System (INIS)

Benmansour, L.

1992-01-01

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

Computation of Clebsch-Gordan and Gaunt coefficients using binomial coefficients

International Nuclear Information System (INIS)

Guseinov, I.I.; Oezmen, A.; Atav, Ue

1995-01-01

Using binomial coefficients the Clebsch-Gordan and Gaunt coefficients were calculated for extremely large quantum numbers. The main advantage of this approach is directly calculating these coefficients, instead of using recursion relations. Accuracy of the results is quite high for quantum numbers l 1 , and l 2 up to 100. Despite direct calculation, the CPU times are found comparable with those given in the related literature. 11 refs., 1 fig., 2 tabs

CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS

Directory of Open Access Journals (Sweden)

B. Souyei

2010-12-01

Full Text Available A quantitative structure-property relationship (QSPR study is carried out to develop correlations that relate the molecular structures of organic compounds to their Octanol- Water partition coefficients, Kow , using molecular descriptors. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate Kow. Such calculation gives us a model that gives results in remarkable correlation with the descriptors of blocks fragments of the atom-centered and functional groups (R2 = 0.949, δ = 0477 (R2 = 0.926,δ = 0,548 respectively.

Dose conversion coefficients calculated using a series of adult Japanese voxel phantoms against external photon exposure

International Nuclear Information System (INIS)

Sato, Kaoru; Endo, Akira; Saito, Kimiaki

2008-10-01

This report presents a complete set of conversion coefficients of organ doses and effective doses calculated for external photon exposure using five Japanese adult voxel phantoms developed at the Japan Atomic Energy Agency (JAEA). At the JAEA, high-resolution Japanese voxel phantoms have been developed to clarify the variation of organ doses due to the anatomical characteristics of Japanese, and three male phantoms (JM, JM2 and Otoko) and two female phantoms (JF and Onago) have been constructed up to now. The conversion coefficients of organ doses and effective doses for the five voxel phantoms have been calculated for six kinds of idealized irradiation geometries from monoenergetic photons ranging from 0.01 to 10 MeV using EGS4, a Monte Carlo code for the simulation of coupled electron-photon transport. The dose conversion coefficients are given as absorbed dose and effective dose per unit air-kerma free-in-air, and are presented in tables and figures. The calculated dose conversion coefficients are compared with those of voxel phantoms based on the Caucasian and the recommended values in ICRP74 in order to discuss (1) variation of organ dose due to the body size and individual anatomy, such as position and shape of organs, and (2) effect of posture on organ doses. The present report provides valuable data to study the influence of the body characteristics of Japanese upon the organ doses and to discuss developing reference Japanese and Asian phantoms. (author)

Calculation of conversion coefficients Hp(3)/K air using the PENELOPE Monte Carlo code and comparison with MCNP calculation results

International Nuclear Information System (INIS)

Daures, J.; Gouriou, J.; Bordy, J.M.

2010-01-01

The authors report calculations performed using the MNCP and PENELOPE codes to determine the Hp(3)/K air conversion coefficient which allows the Hp(3) dose equivalent to be determined from the measured value of the kerma in the air. They report the definition of the phantom, a 20 cm diameter and 20 cm high cylinder which is considered as representative of a head. Calculations are performed for an energy range corresponding to interventional radiology or cardiology (20 keV-110 keV). Results obtained with both codes are compared

Recommended data on proton-ion collision rate coefficients for Fe X-Fe XV ions

International Nuclear Information System (INIS)

Skobelev, I.; Murakami, I.; Kato, T.

2006-01-01

The proton-ion collisions are important for excitation of some ion levels in a high-temperature low density plasma. In the present work evaluation of data obtained for proton-induced transitions in Fe X - Fe XV ions with the help of different theoretical methods is carried out. It is suggested a simple analytical formula with 7 parameters allowing to describe dependency of proton rate coefficient on proton temperature in an enough wide temperature range. The values of free parameters have been determined by fitting of approximation formula to numerical data and are presented for recommended data together with fitting accuracies. By comparing of proton collision rates with electron ones it is shown that proton impact excitation processes may be important for Fe X, XI, XIII-XV ions. The results obtained can be used for plasma kinetics calculations and for development of spectroscopy methods of plasma diagnostics. (author)

Heat Transfer Coefficient at Cast-Mold Interface During Centrifugal Casting: Calculation of Air Gap

Science.gov (United States)

Bohacek, Jan; Kharicha, Abdellah; Ludwig, Andreas; Wu, Menghuai; Karimi-Sibaki, Ebrahim

2018-06-01

During centrifugal casting, the thermal resistance at the cast-mold interface represents a main blockage mechanism for heat transfer. In addition to the refractory coating, an air gap begins to form due to the shrinkage of the casting and the mold expansion, under the continuous influence of strong centrifugal forces. Here, the heat transfer coefficient at the cast-mold interface h has been determined from calculations of the air gap thickness d a based on a plane stress model taking into account thermoelastic stresses, centrifugal forces, plastic deformations, and a temperature-dependent Young's modulus. The numerical approach proposed here is rather novel and tries to offer an alternative to the empirical formulas usually used in numerical simulations for a description of a time-dependent heat transfer coefficient h. Several numerical tests were performed for different coating thicknesses d C, rotation rates Ω, and temperatures of solidus T sol. Results demonstrated that the scenario at the interface is unique for each set of parameters, hindering the possibility of employing empirical formulas without a preceding experiment being performed. Initial values of h are simply equivalent to the ratio of the coating thermal conductivity and its thickness ( 1000 Wm-2 K-1). Later, when the air gap is formed, h drops exponentially to values at least one order of magnitude smaller ( 100 Wm-2 K-1).

Rate coefficients of open shell molecules and radicals: R-matrix ...

Indian Academy of Sciences (India)

2017-04-07

Apr 7, 2017 ... Rate coefficients of open shell molecules and radicals: R-matrix method. JASMEET SINGH1 ... lasers, study of structure of DNA and astrophysics which require a ..... [6] CCPForge, http://ccpforge.cse.rl.ac.uk/projects/ukrmol-in/.

Calculation of State Specific Rate Coefficients for Non-Equilibrium Hypersonics Applications: from H(Psi) = E(Psi) to k(T) = A *exp(-E(sub a)/RT)

Science.gov (United States)

Jaffe, Richard; Schwenke, David; Chaban, Galina; Panesi, Marco

2014-01-01

Development of High-Fidelity Physics-Based Models to describe hypersonic flight through the atmospheres of Earth and Mars is underway at NASA Ames Research Center. The goal is to construct chemistry models of the collisional and radiative processes that occur in the bow shock and boundary layers of spacecraft during atmospheric entry that are free of empiricism. In this talk I will discuss our philosophy and describe some of our progress. Topics to be covered include thermochemistry, internal energy relaxation, collisional dissociation and radiative emission and absorption. For this work we start by solving the Schrodinger equation to obtain accurate interaction potentials and radiative properties. Then we invoke classical mechanics to compute state-specific heavy particle collision cross sections and reaction rate coefficients. Finally, phenomenological rate coefficients and relaxation times are determined from master equation solutions.

Rate coefficients for the reactions of ions with polar molecules at interstellar temperatures

International Nuclear Information System (INIS)

Adams, N.G.; Smith, D.; Clary, D.C.

1985-01-01

A theory has been developed recently which predicts that the rate coefficients, k, for the reactions of ions with polar molecules at low temperatures will be much greater than the canonical value of 10 -9 cm 3 s -1 . The new theory indicates that k is greatest for low-lying rotational sates and increases rapidly with decreasing temperature. We refer to recent laboratory measurements which validate the theory, present calculated values of k for the reactions of H + 3 ions with several polar molecules, and discuss their significance to interstellar chemistry. For the reactions of ions with molecules having large dipole moments, we recommend that k values as large as 10 -7 cm 3 s -1 should be used in ion-chemical models of low-temperature interstellar clouds

Lattice cell diffusion coefficients. Definitions and comparisons

International Nuclear Information System (INIS)

Hughes, R.P.

1980-01-01

Definitions of equivalent diffusion coefficients for regular lattices of heterogeneous cells have been given by several authors. The paper begins by reviewing these different definitions and the unification of their derivation. This unification makes clear how accurately each definition (together with appropriate cross-section definitions to preserve the eigenvalue) represents the individual reaction rates within the cell. The approach can be extended to include asymmetric cells and whereas before, the buckling describing the macroscopic flux shape was real, here it is found to be complex. A neutron ''drift'' coefficient as well as a diffusion coefficient is necessary to produce the macroscopic flux shape. The numerical calculation of the various different diffusion coefficients requires the solutions of equations similar to the ordinary transport equation for an infinite lattice. Traditional reactor physics codes are not sufficiently flexible to solve these equations in general. However, calculations in certain simple cases are presented and the theoretical results quantified. In difficult geometries, Monte Carlo techniques can be used to calculate an effective diffusion coefficient. These methods relate to those already described provided that correlation effects between different generations of neutrons are included. Again, these effects are quantified in certain simple cases. (author)

Calculating graduation rates.

Science.gov (United States)

Starck, Patricia L; Love, Karen; McPherson, Robert

2008-01-01

In recent years, the focus has been on increasing the number of registered nurse (RN) graduates. Numerous states have initiated programs to increase the number and quality of students entering nursing programs, and to expand the capacity of their programs to enroll additional qualified students. However, little attention has been focused on an equally, if not more, effective method for increasing the number of RNs produced-increasing the graduation rate of students enrolling. This article describes a project that undertook the task of compiling graduation data for 15 entry-level programs, standardizing terms and calculations for compiling the data, and producing a regional report on graduation rates of RN students overall and by type of program. Methodology is outlined in this article. This effort produced results that were surprising to program deans and directors and is expected to produce greater collaborative efforts to improve these rates both locally and statewide.

Transitions in genetic toggle switches driven by dynamic disorder in rate coefficients

International Nuclear Information System (INIS)

Chen, Hang; Thill, Peter; Cao, Jianshu

2016-01-01

In biochemical systems, intrinsic noise may drive the system switch from one stable state to another. We investigate how kinetic switching between stable states in a bistable network is influenced by dynamic disorder, i.e., fluctuations in the rate coefficients. Using the geometric minimum action method, we first investigate the optimal transition paths and the corresponding minimum actions based on a genetic toggle switch model in which reaction coefficients draw from a discrete probability distribution. For the continuous probability distribution of the rate coefficient, we then consider two models of dynamic disorder in which reaction coefficients undergo different stochastic processes with the same stationary distribution. In one, the kinetic parameters follow a discrete Markov process and in the other they follow continuous Langevin dynamics. We find that regulation of the parameters modulating the dynamic disorder, as has been demonstrated to occur through allosteric control in bistable networks in the immune system, can be crucial in shaping the statistics of optimal transition paths, transition probabilities, and the stationary probability distribution of the network.

Transitions in genetic toggle switches driven by dynamic disorder in rate coefficients

Energy Technology Data Exchange (ETDEWEB)

Chen, Hang, E-mail: hangchen@mit.edu; Thill, Peter; Cao, Jianshu [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

2016-05-07

In biochemical systems, intrinsic noise may drive the system switch from one stable state to another. We investigate how kinetic switching between stable states in a bistable network is influenced by dynamic disorder, i.e., fluctuations in the rate coefficients. Using the geometric minimum action method, we first investigate the optimal transition paths and the corresponding minimum actions based on a genetic toggle switch model in which reaction coefficients draw from a discrete probability distribution. For the continuous probability distribution of the rate coefficient, we then consider two models of dynamic disorder in which reaction coefficients undergo different stochastic processes with the same stationary distribution. In one, the kinetic parameters follow a discrete Markov process and in the other they follow continuous Langevin dynamics. We find that regulation of the parameters modulating the dynamic disorder, as has been demonstrated to occur through allosteric control in bistable networks in the immune system, can be crucial in shaping the statistics of optimal transition paths, transition probabilities, and the stationary probability distribution of the network.

Calculation of Transport Coefficients in Dense Plasma Mixtures

Science.gov (United States)

Haxhimali, T.; Cabot, W. H.; Caspersen, K. J.; Greenough, J.; Miller, P. L.; Rudd, R. E.; Schwegler, E. R.

2011-10-01

We use classical molecular dynamics (MD) to estimate species diffusivity and viscosity in mixed dense plasmas. The Yukawa potential is used to describe the screened Coulomb interaction between the ions. This potential has been used widely, providing the basis for models of dense stellar materials, inertial confined plasmas, and colloidal particles in electrolytes. We calculate transport coefficients in equilibrium simulations using the Green- Kubo relation over a range of thermodynamic conditions including the viscosity and the self - diffusivity for each component of the mixture. The interdiffusivity (or mutual diffusivity) can then be related to the self-diffusivities by using a generalization of the Darken equation. We have also employed non-equilibrium MD to estimate interdiffusivity during the broadening of the interface between two regions each with a high concentration of either species. Here we present results for an asymmetric mixture between Ar and H. These can easily be extended to other plasma mixtures. A main motivation for this study is to develop accurate transport models that can be incorporated into the hydrodynamic codes to study hydrodynamic instabilities. We use classical molecular dynamics (MD) to estimate species diffusivity and viscosity in mixed dense plasmas. The Yukawa potential is used to describe the screened Coulomb interaction between the ions. This potential has been used widely, providing the basis for models of dense stellar materials, inertial confined plasmas, and colloidal particles in electrolytes. We calculate transport coefficients in equilibrium simulations using the Green- Kubo relation over a range of thermodynamic conditions including the viscosity and the self - diffusivity for each component of the mixture. The interdiffusivity (or mutual diffusivity) can then be related to the self-diffusivities by using a generalization of the Darken equation. We have also employed non-equilibrium MD to estimate interdiffusivity during

SO-FDTD method and its application to the calculation of electromagnetic wave reflection coefficients of plasma

International Nuclear Information System (INIS)

Yang Hongwei; Nanjing Agricultural Univ., Nanjing; Chen Rushan; Zhang Yun

2006-01-01

The dielectric property of dispersive media is written as rational polynomial function, the relation between D and E is derived in time domain. It is named shift operator FDTD (SO-FDTD) method. The high accuracy and efficiency of this method is confirmed by computing the reflection coefficients of electromagnetic waves by a collisional plasma slab. The reflection coefficients between plasma and the atmosphere or vacuum can be calculated by using the SO-FDTD method. The result is that the reflection coefficients are affected by plasma thickness, electron numerical density, the distributing orderliness of electron density, and incidence wave frequency. (authors)

The nature of single-ion activity coefficients calculated from potentiometric measurements on cells with liquid junctions

Energy Technology Data Exchange (ETDEWEB)

Zarubin, Dmitri P., E-mail: dmitri.zarubin@mtu-net.ru [Department of Physical and Collod Chemistry, Moscow State University of Technology and Management, 73 Zemlyanoi Val, Moscow 109803 (Russian Federation)

2011-08-15

Highlights: > Problem of ionic activity coefficients, determined by potentiometry, is reconsidered. > They are found to be functions of mean activity coefficients and transport numbers of ions. > The finding is verified by calculations and comparing the results with reported data. > Calculations are performed for systems with single electrolytes and binary mixtures. - Abstract: Potentiometric measurements on cells with liquid junctions are sometimes used for calculations of single-ion activity coefficients in electrolyte solutions, the incidence of this being increased recently. As surmised by Guggenheim in the 1930s, such coefficients (of ions i), {gamma}{sub i}, are actually complicated functions of mean ionic activity coefficients, {gamma}{sub {+-}}, and transport numbers of ions, t{sub i}. In the present paper specific functions {gamma}{sub i}({gamma}{sub {+-}}, t{sub i}) are derived for a number of cell types with an arbitrary mixture of strong electrolytes in a one-component solvent in the liquid-junction system. The cell types include cells with (i) identical electrodes, (ii) dissimilar electrodes reversible to the same ions, (iii) dissimilar electrodes reversible to ions of opposite charge signs, (iv) dissimilar electrodes reversible to different ions of the same charge sign, and (v) identical reference electrodes and an ion-selective membrane permeable to ions of only one type. Pairs of functions for oppositely charged ions are found to be consistent with the mean ionic activity coefficients as would be expected for pairs of the proper {gamma}{sub i} quantities by definition of {gamma}{sub {+-}}. The functions are tested numerically on some of the reported {gamma}{sub i} datasets that are the more tractable. A generally good agreement is found with data reported for cells with single electrolytes HCl and KCl in solutions, and with binary mixtures in the liquid-junction systems of KCl from the reference solutions and NaCl and HCl from the test solutions. It

The 95% confidence intervals of error rates and discriminant coefficients

Directory of Open Access Journals (Sweden)

Shuichi Shinmura

2015-02-01

Full Text Available Fisher proposed a linear discriminant function (Fisher’s LDF. From 1971, we analysed electrocardiogram (ECG data in order to develop the diagnostic logic between normal and abnormal symptoms by Fisher’s LDF and a quadratic discriminant function (QDF. Our four years research was inferior to the decision tree logic developed by the medical doctor. After this experience, we discriminated many data and found four problems of the discriminant analysis. A revised Optimal LDF by Integer Programming (Revised IP-OLDF based on the minimum number of misclassification (minimum NM criterion resolves three problems entirely [13, 18]. In this research, we discuss fourth problem of the discriminant analysis. There are no standard errors (SEs of the error rate and discriminant coefficient. We propose a k-fold crossvalidation method. This method offers a model selection technique and a 95% confidence intervals (C.I. of error rates and discriminant coefficients.

Doppler Temperature Coefficient Calculations Using Adjoint-Weighted Tallies and Continuous Energy Cross Sections in MCNP6

Science.gov (United States)

Gonzales, Matthew Alejandro

The calculation of the thermal neutron Doppler temperature reactivity feedback co-efficient, a key parameter in the design and safe operation of advanced reactors, using first order perturbation theory in continuous energy Monte Carlo codes is challenging as the continuous energy adjoint flux is not readily available. Traditional approaches of obtaining the adjoint flux attempt to invert the random walk process as well as require data corresponding to all temperatures and their respective temperature derivatives within the system in order to accurately calculate the Doppler temperature feedback. A new method has been developed using adjoint-weighted tallies and On-The-Fly (OTF) generated continuous energy cross sections within the Monte Carlo N-Particle (MCNP6) transport code. The adjoint-weighted tallies are generated during the continuous energy k-eigenvalue Monte Carlo calculation. The weighting is based upon the iterated fission probability interpretation of the adjoint flux, which is the steady state population in a critical nuclear reactor caused by a neutron introduced at that point in phase space. The adjoint-weighted tallies are produced in a forward calculation and do not require an inversion of the random walk. The OTF cross section database uses a high order functional expansion between points on a user-defined energy-temperature mesh in which the coefficients with respect to a polynomial fitting in temperature are stored. The coefficients of the fits are generated before run- time and called upon during the simulation to produce cross sections at any given energy and temperature. The polynomial form of the OTF cross sections allows the possibility of obtaining temperature derivatives of the cross sections on-the-fly. The use of Monte Carlo sampling of adjoint-weighted tallies and the capability of computing derivatives of continuous energy cross sections with respect to temperature are used to calculate the Doppler temperature coefficient in a research

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

International Nuclear Information System (INIS)

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

2010-01-01

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

Direct access to dithiobenzoate RAFT agent fragmentation rate coefficients by ESR spin-trapping.

Science.gov (United States)

Ranieri, Kayte; Delaittre, Guillaume; Barner-Kowollik, Christopher; Junkers, Thomas

2014-12-01

The β-scission rate coefficient of tert-butyl radicals fragmenting off the intermediate resulting from their addition to tert-butyl dithiobenzoate-a reversible addition-fragmentation chain transfer (RAFT) agent-is estimated via the recently introduced electron spin resonance (ESR)-trapping methodology as a function of temperature. The newly introduced ESR-trapping methodology is critically evaluated and found to be reliable. At 20 °C, a fragmentation rate coefficient of close to 0.042 s(-1) is observed, whereas the activation parameters for the fragmentation reaction-determined for the first time-read EA = 82 ± 13.3 kJ mol(-1) and A = (1.4 ± 0.25) × 10(13) s(-1) . The ESR spin-trapping methodology thus efficiently probes the stability of the RAFT adduct radical under conditions relevant for the pre-equilibrium of the RAFT process. It particularly indicates that stable RAFT adduct radicals are indeed formed in early stages of the RAFT poly-merization, at least when dithiobenzoates are employed as controlling agents as stipulated by the so-called slow fragmentation theory. By design of the methodology, the obtained fragmentation rate coefficients represent an upper limit. The ESR spin-trapping methodology is thus seen as a suitable tool for evaluating the fragmentation rate coefficients of a wide range of RAFT adduct radicals. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Moderator temperature coefficient in BWR core

International Nuclear Information System (INIS)

Naito, Yoshitaka

1977-01-01

Temperature dependences of infinite multiplication factor k sub(infinity) and neutron leakage from the core must be examined for estimation of moderator temperature coefficient. Temperature dependence on k sub(infinity) has been investigated by many researchers, however, the dependence on neutron leakage of a BWR with cruciformed control rods has hardly been done. Because there are difficulties and necessity on calculations of three space dimensional and multi-energy groups neutron distribution in a BWR core. In this study, moderator temperature coefficients of JPDR-II (BWR) core were obtained by calculation with DIFFUSION-ACE, which is newly developed three-dimensional multi-group computer code. The results were compared with experimental data measured from 20 to 275 0 C of the moderator temperature and the good agreement was obtained between calculation and measurement. In order to evaluate neutron leakage from the core, the other two calculations were carried out, adjusting criticality by uniform absorption rate and by material buckling. The former underestimated neutron leakage and the latter overestimated it. Discussion on the results shows that in order to estimate the temperature coefficient of BWR, neutron leakage must be evaluated precisely, therefore the calculation at actual pattern of control rods is necessary. (auth.)

Calculation of photon attenuation coefficients of elements and compounds from approximate semi-analytical formulae

Energy Technology Data Exchange (ETDEWEB)

Roteta, M; Baro, J; Fernandez-Varea, J M; Salvat, F

1994-07-01

The FORTRAN 77 code PHOTAC to compute photon attenuation coefficients of elements and compounds is described. The code is based on the semi analytical approximate atomic cross sections proposed by Baro et al. (1994). Photoelectric cross sections for coherent and incoherent scattering and for pair production are obtained as integrals of the corresponding differential cross sections. These integrals are evaluated, to a pre-selected accuracy, by using a 20-point Gauss adaptive integration algorithm. Calculated attenuation coefficients agree with recently compiled databases to within - 1%, in the energy range from 1 keV to 1 GeV. The complete source listing of the program PHOTAC is included. (Author) 14 refs.

Calculation of photon attenuation coefficients of elements and compounds from approximate semi-analytical formulae

International Nuclear Information System (INIS)

Roteta, M.; Baro, J.; Fernandez-Varea, J. M.; Salvat, F.

1994-01-01

The FORTRAN 77 code PHOTAC to compute photon attenuation coefficients of elements and compounds is described. The code is based on the semi analytical approximate atomic cross sections proposed by Baro et al. (1994). Photoelectric cross sections for coherent and incoherent scattering and for pair production are obtained as integrals of the corresponding differential cross sections. These integrals are evaluated, to a pre-selected accuracy, by using a 20-point Gauss adaptive integration algorithm. Calculated attenuation coefficients agree with recently compiled databases to within - 1%, in the energy range from 1 keV to 1 GeV. The complete source listing of the program PHOTAC is included. (Author) 14 refs

Comparison of recombination rate coefficients given by empirical formulas for ions from hydrogen through nickel

Energy Technology Data Exchange (ETDEWEB)

Kato, T.; Asano, E. [National Institute for Fusion Science, Toki, Gifu (Japan)

1999-06-01

Recombination rate coefficients based on several empirical formulae are compared for ions of H, He, C, N, O, Ne, Na, Mg, Al, Si, S, P, Cl, Ar, Ca, Fe and Ni. The total rate coefficients including radiative recombination and dielectronic recombination are shown in graphs. (author)

Evaluation Procedures of Random Uncertainties in Theoretical Calculations of Cross Sections and Rate Coefficients

International Nuclear Information System (INIS)

Kokoouline, V.; Richardson, W.

2014-01-01

Uncertainties in theoretical calculations may include: • Systematic uncertainty: Due to applicability limits of the chosen model. • Random: Within a model, uncertainties of model parameters result in uncertainties of final results (such as cross sections). • If uncertainties of experimental and theoretical data are known, for the purpose of data evaluation (to produce recommended data), one should combine two data sets to produce the best guess data with the smallest possible uncertainty. In many situations, it is possible to assess the accuracy of theoretical calculations because theoretical models usually rely on parameters that are uncertain, but not completely random, i.e. the uncertainties of the parameters of the models are approximately known. If there are one or several such parameters with corresponding uncertainties, even if some or all parameters are correlated, the above approach gives a conceptually simple way to calculate uncertainties of final cross sections (uncertainty propagation). Numerically, the statistical approach to the uncertainty propagation could be computationally expensive. However, in situations, where uncertainties are considered to be as important as the actual cross sections (for data validation or benchmark calculations, for example), such a numerical effort is justified. Having data from different sources (say, from theory and experiment), a systematic statistical approach allows one to compare the data and produce “unbiased” evaluated data with improved uncertainties, if uncertainties of initial data from different sources are available. Without uncertainties, the data evaluation/validation becomes impossible. This is the reason why theoreticians should assess the accuracy of their calculations in one way or another. A statistical and systematic approach, similar to the described above, is preferable.

Calculations of the nozzle coefficient of discharge of wet steam turbine stages

International Nuclear Information System (INIS)

Jinling, Z.; Yinian, C.

1989-01-01

A method is presented for calculating the coefficient of discharge of wet steam turbine nozzles. The theoretical formulation of the problem is rigorously in accordance with the theory of two-phase wet steam expansion flow through steam turbine nozzles. The computational values are plotted as sets of curves in accordance with orthogonality test principles. They agree satisfactorily both with historical empirical data and the most recent experimental data obtained in the wet steam two-phase flow laboratory of Xian Jiaotong University. (author)

A nonequilibrium simulation method for calculating tracer diffusion coefficients of small solutes in n-alkane liquids and polymers

NARCIS (Netherlands)

van der Vegt, N.F.A.; Briels, Willem J.; Wessling, Matthias; Strathmann, H.

1998-01-01

The tracer diffusion coefficients of methane in n-alkane liquids of increasing chain length were calculated by measuring the friction from short time nonequilibrium molecular dynamics simulations. The frictional constant was calculated from the exponentially decaying distance between two methane

Calculation of radiation attenuation coefficients, effective atomic numbers and electron densities for some building materials

International Nuclear Information System (INIS)

Damla, N.; Baltas, H.; Celik, A.; Kiris, E.; Cevik, U.

2008-01-01

Some building materials, regularly used in Turkey, such as sand, cement, gas concrete (lightweight, aerated concrete), tile and brick, have been investigated in terms of mass attenuation coefficient, effective atomic, numbers (Z eff ), effective electron densities (N e ) and photon interaction cross section (σ a ) at 14 different energies from 81- to 1332-keV gamma-ray energies. The gamma rays were detected by using gamma-ray spectroscopy, a High Purity Germanium (HPGe) detector. The elemental compositions of samples were analysed using an energy dispersive X-ray fluorescence spectrometer. Mass attenuation coefficients of these samples have been compared with tabulations based upon the results of WinXcom. The theoretical mass attenuation coefficients were estimated using the mixture rule and the experimental values of investigated parameters were compared with the calculated values. The agreement of measured values of mass attenuation coefficient, effective atomic numbers, effective electron densities and photon interaction cross section with the theory has been found to be quite satisfactory. (authors)

Heat transfer coefficient of cryotop during freezing.

Science.gov (United States)

Li, W J; Zhou, X L; Wang, H S; Liu, B L; Dai, J J

2013-01-01

Cryotop is an efficient vitrification method for cryopreservation of oocytes. It has been widely used owing to its simple operation and high freezing rate. Recently, the heat transfer performance of cryotop was studied by numerical simulation in several studies. However, the range of heat transfer coefficient in the simulation is uncertain. In this study, the heat transfer coefficient for cryotop during freezing process was analyzed. The cooling rates of 40 percent ethylene glycol (EG) droplet in cryotop during freezing were measured by ultra-fast measurement system and calculated by numerical simulation at different value of heat transfer coefficient. Compared with the results obtained by two methods, the range of the heat transfer coefficient necessary for the numerical simulation of cryotop was determined, which is between 9000 W/(m(2)·K) and 10000 W/(m (2)·K).

Thermal rate coefficients in collinear versus bent transition state reactions: the N+N{sub 2} case study

Energy Technology Data Exchange (ETDEWEB)

Lagana, Antonio; Faginas Lago, Noelia; Rampino, Sergio [Dipartimento di Chimica, Universita di Perugia, 06123 Perugia (Italy); Huarte-Larranaga, FermIn [Computer Simulation and Modeling Lab (CoSMoLab), Parc CientIfic de Barcelona, 08028 Barcelona (Spain); GarcIa, Ernesto [Departamento de Quimica Fisica, Universidad del PaIs Vasco, 01006 Vitoria (Spain)], E-mail: lagana05@gmail.com, E-mail: fhuarte@pcb.ub.es, E-mail: e.garcia@ehu.es

2008-10-15

Zero total angular momentum exact quantum calculations of the probabilities of the N+N{sub 2} reaction have been performed on the L3 potential energy surface having a bent transition state. This has allowed us to work out J-shifting estimates of the thermal rate coefficient based on the calculation of either detailed (state-to-state) or cumulative (multiconfiguration) probabilities. The results obtained are used to compare the numerical outcomes and the concurrent computational machineries of both quantum and semiclassical approaches as well as to exploit the potentialities of the J-shifting model. The implications of moving the barrier to reaction from the previously proposed collinear geometry of the LEPS to the bent one of L3 are also investigated by comparing the related detailed reactive probabilities.

Population densities and rate coefficients for electron impact excitation in singly ionized oxygen

International Nuclear Information System (INIS)

Awakowicz, P.; Behringer, K.

1995-01-01

In non-LTE arc plasmas, O II excited state number densities were measured relative to the O II ground and metastable states. The results were compared with collisional-radiative code calculations on the basis of the JET ADAS programs. Stationary He plasmas with small oxygen admixtures, generated in a 5 mm diameter cascade arc chamber (pressures 13-70 hPa, arc current 150 A), were investigated spectroscopically in the visible and the VUV spectral range. The continuum of a 2 mm diameter pure He arc (atmospheric pressure, current 100 A) served for calibration of the VUV system response. Plasma diagnostics on the basis of Hβ Stark broadening yielded electron densities between 2.4 x 10 14 and 2.0 x 10 15 cm -3 for the low-pressure O II mixture plasmas. The agreement of measured and calculated excited state populations is generally very satisfactory, thus confirming the rate coefficients in the code. This is of particular interest in this intermediate region between corona balance and LTE, where many atomic data are required in the simulation. Clear indications were found for the diffusion of metastables lowering their number densities significantly below their statistical values. (author)

Automatic estimation of pressure-dependent rate coefficients.

Science.gov (United States)

Allen, Joshua W; Goldsmith, C Franklin; Green, William H

2012-01-21

A general framework is presented for accurately and efficiently estimating the phenomenological pressure-dependent rate coefficients for reaction networks of arbitrary size and complexity using only high-pressure-limit information. Two aspects of this framework are discussed in detail. First, two methods of estimating the density of states of the species in the network are presented, including a new method based on characteristic functional group frequencies. Second, three methods of simplifying the full master equation model of the network to a single set of phenomenological rates are discussed, including a new method based on the reservoir state and pseudo-steady state approximations. Both sets of methods are evaluated in the context of the chemically-activated reaction of acetyl with oxygen. All three simplifications of the master equation are usually accurate, but each fails in certain situations, which are discussed. The new methods usually provide good accuracy at a computational cost appropriate for automated reaction mechanism generation.

Automatic estimation of pressure-dependent rate coefficients

KAUST Repository

Allen, Joshua W.; Goldsmith, C. Franklin; Green, William H.

2012-01-01

A general framework is presented for accurately and efficiently estimating the phenomenological pressure-dependent rate coefficients for reaction networks of arbitrary size and complexity using only high-pressure-limit information. Two aspects of this framework are discussed in detail. First, two methods of estimating the density of states of the species in the network are presented, including a new method based on characteristic functional group frequencies. Second, three methods of simplifying the full master equation model of the network to a single set of phenomenological rates are discussed, including a new method based on the reservoir state and pseudo-steady state approximations. Both sets of methods are evaluated in the context of the chemically-activated reaction of acetyl with oxygen. All three simplifications of the master equation are usually accurate, but each fails in certain situations, which are discussed. The new methods usually provide good accuracy at a computational cost appropriate for automated reaction mechanism generation. This journal is © the Owner Societies.

Calculating the Rate of Senescence From Mortality Data

DEFF Research Database (Denmark)

Koopman, Jacob J E; Rozing, Maarten P; Kramer, Anneke

2016-01-01

, they do not fit mortality rates at young and old ages. Therefore, we developed a method to calculate senescence rates from the acceleration of mortality directly without modeling the mortality rates. We applied the different methods to age group-specific mortality data from the European Renal Association......, the rate of senescence can be calculated directly from non-modeled mortality rates, overcoming the disadvantages of an indirect estimation based on modeled mortality rates....

Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations.

Science.gov (United States)

Vathonne, Emerson; Andersson, David A; Freyss, Michel; Perriot, Romain; Cooper, Michael W D; Stanek, Christopher R; Bertolus, Marjorie

2017-01-03

We present a study of the diffusion of krypton in UO 2 using atomic scale calculations combined with diffusion models adapted to the system studied. The migration barriers of the elementary mechanisms for interstitial or vacancy assisted migration are calculated in the DFT+U framework using the nudged elastic band method. The attempt frequencies are obtained from the phonon modes of the defect at the initial and saddle points using empirical potential methods. The diffusion coefficients of Kr in UO 2 are then calculated by combining this data with diffusion models accounting for the concentration of vacancies and the interaction of vacancies with Kr atoms. We determined the preferred mechanism for Kr migration and the corresponding diffusion coefficient as a function of the oxygen chemical potential μ O or nonstoichiometry. For very hypostoichiometric (or U-rich) conditions, the most favorable mechanism is interstitial migration. For hypostoichiometric UO 2 , migration is assisted by the bound Schottky defect and the charged uranium vacancy, V U 4- . Around stoichiometry, migration assisted by the charged uranium-oxygen divacancy (V UO 2- ) and V U 4- is the favored mechanism. Finally, for hyperstoichiometric or O-rich conditions, the migration assisted by two V U 4- dominates. Kr migration is enhanced at higher μ O , and in this regime, the activation energy will be between 4.09 and 0.73 eV depending on nonstoichiometry. The experimental values available are in the latter interval. Since it is very probable that these values were obtained for at least slightly hyperstoichiometric samples, our activation energies are consistent with the experimental data, even if further experiments with precisely controlled stoichiometry are needed to confirm these results. The mechanisms and trends with nonstoichiometry established for Kr are similar to those found in previous studies of Xe.

Calculating the reduced scattering coefficient of turbid media from a single optical reflectance signal

Science.gov (United States)

Johns, Maureen; Liu, Hanli

2003-07-01

When light interacts with tissue, it can be absorbed, scattered or reflected. Such quantitative information can be used to characterize the optical properties of tissue, differentiate tissue types in vivo, and identify normal versus diseased tissue. The purpose of this research is to develop an algorithm that determines the reduced scattering coefficient (μs") of tissues from a single optical reflectance spectrum with a small source-detector separation. The basic relationship between μs" and optical reflectance was developed using Monte Carlo simulations. This produced an analytical equation containing μs" as a function of reflectance. To experimentally validate this relationship, a 1.3-mm diameter fiber optic probe containing two 400-micron diameter fibers was used to deliver light to and collect light from Intralipid solutions of various concentrations. Simultaneous measurements from optical reflectance and an ISS oximeter were performed to validate the calculated μs" values determined by the reflectance measurement against the 'gold standard" ISS readings. The calculated μs" values deviate from the expected values by approximately -/+ 5% with Intralipid concentrations between 0.5 - 2.5%. The scattering properties within this concentration range are similar to those of in vivo tissues. Additional calculations are performed to determine the scattering properties of rat brain tissues and to discuss accuracy of the algorithm for measured samples with a broad range of the absorption coefficient (μa).

Evaluation of flow accelerated corrosion by coupled analysis of corrosion and flow dynamics (2), flow dynamics calculations for determining mixing factors and mass transfer coefficients

International Nuclear Information System (INIS)

Uehara, Yasushi; Uchida, Shunsuke; Naitoh, Masanori; Okada, Hidetoshi; Koshizuka, Seiichi

2009-01-01

In order to predict and mitigate flow accelerated corrosion (FAC) of carbon steel piping in PWR and BWR secondary systems, computer program packages for evaluating FAC have been developed by coupling one through three dimensional (1-3D) computational flow dynamics (CFD) models and corrosion models. To evaluate corrosive conditions, e.g., oxygen concentration and electrochemical corrosion potential (ECP) along the flow path, flow pattern and temperature in each elemental volume were obtained with 1D computational flow dynamics (CFD) codes. Precise flow turbulence and mass transfer coefficients at the structure surface were calculated with 3D CFD codes to determine wall thinning rates. One of the engineering options is application of k-ε calculation as a 3D CFD code, which has limitation of detail evaluation of flow distribution at very surface of large scale piping. A combination of k-ε calculation and wall function was proposed to evaluate precise distribution of mass transfer coefficients with reasonable CPU volume and computing time and, at the same time, reasonable accuracy. (author)

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

Science.gov (United States)

Supel'nyak, M. I.

2017-11-01

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

Calculating the Jet Transport Coefficient q-hat in Lattice Gauge Theory

International Nuclear Information System (INIS)

Majumder, Abhijit

2013-01-01

The formalism of jet modification in the higher twist approach is modified to describe a hard parton propagating through a hot thermalized medium. The leading order contribution to the transverse momentum broadening of a high energy (near on-shell) quark in a thermal medium is calculated. This involves a factorization of the perturbative process of scattering of the quark from the non-perturbative transport coefficient. An operator product expansion of the non-perturbative operator product which represents q -hat is carried out and related via dispersion relations to the expectation of local operators. These local operators are then evaluated in quenched SU(2) lattice gauge theory

Dose rate calculations for a reconnaissance vehicle

International Nuclear Information System (INIS)

Grindrod, L.; Mackey, J.; Salmon, M.; Smith, C.; Wall, S.

2005-01-01

A Chemical Nuclear Reconnaissance System (CNRS) has been developed by the British Ministry of Defence to make chemical and radiation measurements on contaminated terrain using appropriate sensors and recording equipment installed in a land rover. A research programme is under way to develop and validate a predictive capability to calculate the build-up of contamination on the vehicle, radiation detector performance and dose rates to the occupants of the vehicle. This paper describes the geometric model of the vehicle and the methodology used for calculations of detector response. Calculated dose rates obtained using the MCBEND Monte Carlo radiation transport computer code in adjoint mode are presented. These address the transient response of the detectors as the vehicle passes through a contaminated area. Calculated dose rates were found to agree with the measured data to be within the experimental uncertainties, thus giving confidence in the shielding model of the vehicle and its application to other scenarios. (authors)

Viscous slip coefficients for binary gas mixtures measured from mass flow rates through a single microtube

Science.gov (United States)

Yamaguchi, H.; Takamori, K.; Perrier, P.; Graur, I.; Matsuda, Y.; Niimi, T.

2016-09-01

The viscous slip coefficient for helium-argon binary gas mixture is extracted from the experimental values of the mass flow rate through a microtube. The mass flow rate is measured by the constant-volume method. The viscous slip coefficient was obtained by identifying the measured mass flow rate through a microtube with the corresponding analytical expression, which is a function of the Knudsen number. The measurements were carried out in the slip flow regime where the first-order slip boundary condition can be applied. The measured viscous slip coefficients of binary gas mixtures exhibit a concave function of the molar ratio of the mixture, showing a similar profile with numerical results. However, from the detailed comparison between the measured and numerical values with the complete and incomplete accommodation at a surface, it is inappropriate to estimate the viscous slip coefficient for the mixture numerically by employing separately measured tangential momentum accommodation coefficient for each component. The time variation of the molar ratio in the downstream chamber was measured by sampling the gas from the chamber using the quadrupole mass spectrometer. In our measurements, it is indicated that the volume flow rate of argon is larger than that of helium because of the difference in the tangential momentum accommodation coefficient.

Assessing the reliability of calculated catalytic ammonia synthesis rates

DEFF Research Database (Denmark)

Medford, Andrew James; Wellendorff, Jess; Vojvodic, Aleksandra

2014-01-01

We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate the approach for a calculation of the catalytic rate of ammonia synthesis over a range of transition-metal catalysts. The correlation...... between errors in density functional theory calculations is shown to play an important role in reducing the predicted error on calculated rates. Uncertainties depend strongly on reaction conditions and catalyst material, and the relative rates between different catalysts are considerably better described...

Calculation of Rates of 4p–4d Transitions in Ar II

Directory of Open Access Journals (Sweden)

Alan Hibbert

2017-02-01

Full Text Available Recent experimental work by Belmonte et al. (2014 has given rates for some 4p–4d transitions that are significantly at variance with the previous experimental work of Rudko and Tang (1967 recommended in the NIST tabulations. To date, there are no theoretical rates with which to compare. In this work, we provide such theoretical data. We have undertaken a substantial and systematic configuration interaction calculation, with an extrapolation process applied to ab initio mixing coefficients, which gives energy differences in agreement with experiment. The length and velocity forms give values that are within 10%–15% of each other. Our results are in sufficiently close agreement with those of Belmonte et al. that we can confidently recommend that their results are much more accurate than the early results of Rudko and Tang, and should be adopted in place of the latter.

Calculation of the fuel temperature coefficient of reactivity considering non-uniform radial temperature distribution in the fuel rod

Energy Technology Data Exchange (ETDEWEB)

Pazirandeh, Ali [Islamic Azad Univ., Tehran (Iran, Islamic Republic of). Science and Research Branch; Hooshyar Mobaraki, Almas

2017-07-15

The safe operation of a reactor is based on feedback models. In this paper we attempted to discuss the influence of a non-uniform radial temperature distribution on the fuel rod temperature coefficient of reactivity. The paper demonstrates that the neutron properties of a reactor core is based on effective temperature of the fuel to obtain the correct fuel temperature feedback. The value of volume-averaged temperature being used in the calculations of neutron physics with feedbacks would result in underestimating the probable event. In the calculation it is necessary to use the effective temperature of the fuel in order to provide correct accounting of the fuel temperature feedback. Fuel temperature changes in different zones of the core and consequently reactivity coefficient change are an important parameter for analysis of transient conditions. The restricting factor that compensates the inserted reactivity is the temperature reactivity coefficient and effective delayed neutron fraction.

Coefficient of friction and wear rate effects of different composite nanolubricant concentrations on Aluminium 2024 plate

Science.gov (United States)

Zawawi, N. N. M.; Azmi, W. H.; Redhwan, A. A. M.; Sharif, M. Z.

2017-10-01

Wear of sliding parts and operational machine consistency enhancement can be avoided with good lubrication. Lubrication reduce wear between two contacting and sliding surfaces and decrease the frictional power losses in compressor. The coefficient of friction and wear rate effects study were carried out to measure the friction and anti-wear abilities of Al2O3-SiO2 composite nanolubricants a new type of compressor lubricant to enhanced the compressor performances. The tribology test rig employing reciprocating test conditions to replicate a piston ring contact in the compressor was used to measure the coefficient of friction and wear rate. Coefficient of friction and wear rate effects of different Al2O3-SiO2/PAG composite nanolubricants of Aluminium 2024 plate for 10-kg load at different speed were investigated. Al2O3 and SiO2 nanoparticles were dispersed in the Polyalkylene Glycol (PAG 46) lubricant using two-steps method of preparation. The result shows that the coefficient friction and wear rate of composite nanolubricants decreased compared to pure lubricant. The maximum reduction achievement for friction of coefficient and wear rate by Al2O3-SiO2 composite nanolubricants by 4.78% and 12.96% with 0.06% volume concentration. Therefore, 0.06% volume concentration is selected as the most enhanced composite nanolubricants with effective coefficient of friction and wear rate reduction compared to other volume concentrations. Thus, it is recommended to be used as the compressor lubrication to enhanced compressor performances.

Development of a standard for calculation and measurement of the moderator temperature coefficient of reactivity in water-moderated power reactors

International Nuclear Information System (INIS)

Mosteller, R.D.; Hall, R.A.; Lancaster, D.B.; Young, E.H.; Gavin, P.H.; Robertson, S.T.

1998-01-01

The contents of ANS 19.11, the standard for ''Calculation and Measurement of the Moderator Temperature Coefficient of Reactivity in Water-Moderated Power Reactors,'' are described. The standard addresses the calculation of the moderator temperature coefficient (MTC) both at standby conditions and at power. In addition, it describes several methods for the measurement of the at-power MTC and assesses their relative advantages and disadvantages. Finally, it specifies a minimum set of documentation requirements for compliance with the standard

Coefficients Calculation in Pascal Approximation for Passive Filter Design

Directory of Open Access Journals (Sweden)

George B. Kasapoglu

2018-02-01

Full Text Available The recently modified Pascal function is further exploited in this paper in the design of passive analog filters. The Pascal approximation has non-equiripple magnitude, in contrast of the most well-known approximations, such as the Chebyshev approximation. A novelty of this work is the introduction of a precise method that calculates the coefficients of the Pascal function. Two examples are presented for the passive design to illustrate the advantages and the disadvantages of the Pascal approximation. Moreover, the values of the passive elements can be taken from tables, which are created to define the normalized values of these elements for the Pascal approximation, as Zverev had done for the Chebyshev, Elliptic, and other approximations. Although Pascal approximation can be implemented to both passive and active filter designs, a passive filter design is addressed in this paper, and the benefits and shortcomings of Pascal approximation are presented and discussed.

Accurate Bit Error Rate Calculation for Asynchronous Chaos-Based DS-CDMA over Multipath Channel

Science.gov (United States)

Kaddoum, Georges; Roviras, Daniel; Chargé, Pascal; Fournier-Prunaret, Daniele

2009-12-01

An accurate approach to compute the bit error rate expression for multiuser chaosbased DS-CDMA system is presented in this paper. For more realistic communication system a slow fading multipath channel is considered. A simple RAKE receiver structure is considered. Based on the bit energy distribution, this approach compared to others computation methods existing in literature gives accurate results with low computation charge. Perfect estimation of the channel coefficients with the associated delays and chaos synchronization is assumed. The bit error rate is derived in terms of the bit energy distribution, the number of paths, the noise variance, and the number of users. Results are illustrated by theoretical calculations and numerical simulations which point out the accuracy of our approach.

Calculation of conversion coefficients of dose of a computational anthropomorphic simulator sit exposed to a plane source

International Nuclear Information System (INIS)

Santos, William S.; Carvalho Junior, Alberico B. de; Pereira, Ariana J.S.; Santos, Marcos S.; Maia, Ana F.

2011-01-01

In this paper conversion coefficients (CCs) of equivalent dose and effective in terms of kerma in the air were calculated suggested by the ICRP 74. These dose coefficients were calculated considering a plane radiation source and monoenergetic for a spectrum of energy varying from 10 keV to 2 MeV. The CCs were obtained for four geometries of irradiation, anterior-posterior, posterior-anterior, lateral right side and lateral left side. It was used the radiation transport code Visual Monte Carlo (VMC), and a anthropomorphic simulator of sit female voxel. The observed differences in the found values for the CCs at the four irradiation sceneries are direct results of the body organs disposition, and the distance of these organs to the irradiation source. The obtained CCs will be used for estimative more precise of dose in situations that the exposed individual be sit, as the normally the CCs available in the literature were calculated by using simulators always lying or on their feet

Simplified method of ''push-pull'' test data analysis for determining in situ reaction rate coefficients

International Nuclear Information System (INIS)

Haggerty, R.; Schroth, M.H.; Istok, J.D.

1998-01-01

The single-well, ''''push-pull'''' test method is useful for obtaining information on a wide variety of aquifer physical, chemical, and microbiological characteristics. A push-pull test consists of the pulse-type injection of a prepared test solution into a single monitoring well followed by the extraction of the test solution/ground water mixture from the same well. The test solution contains a conservative tracer and one or more reactants selected to investigate a particular process. During the extraction phase, the concentrations of tracer, reactants, and possible reaction products are measured to obtain breakthrough curves for all solutes. This paper presents a simplified method of data analysis that can be used to estimate a first-order reaction rate coefficient from these breakthrough curves. Rate coefficients are obtained by fitting a regression line to a plot of normalized concentrations versus elapsed time, requiring no knowledge of aquifer porosity, dispersivity, or hydraulic conductivity. A semi-analytical solution to the advective-dispersion equation is derived and used in a sensitivity analysis to evaluate the ability of the simplified method to estimate reaction rate coefficients in simulated push-pull tests in a homogeneous, confined aquifer with a fully-penetrating injection/extraction well and varying porosity, dispersivity, test duration, and reaction rate. A numerical flow and transport code (SUTRA) is used to evaluate the ability of the simplified method to estimate reaction rate coefficients in simulated push-pull tests in a heterogeneous, unconfined aquifer with a partially penetrating well. In all cases the simplified method provides accurate estimates of reaction rate coefficients; estimation errors ranged from 0.1 to 8.9% with most errors less than 5%

Updates to In-Line Calculation of Photolysis Rates

Science.gov (United States)

How photolysis rates are calculated affects ozone and aerosol concentrations predicted by the CMAQ model and the model?s run-time. The standard configuration of CMAQ uses the inline option that calculates photolysis rates by solving the radiative transfer equation for the needed ...

Derivation of the chemical-equilibrium rate coefficient using scattering theory

Science.gov (United States)

Mickens, R. E.

1977-01-01

Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the partition function.

Precise calculation of the transmission coefficient of a potential barrier. Study of the error in the B K W approximation; Calcul exact du coefficient de transmission d'une barriere de potentiel. Etude de l'erreur de l'approximation B K W

Energy Technology Data Exchange (ETDEWEB)

Jamet, P [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1964-07-01

Following on to work started in a previous report, the author carries out in the case of few examples, the calculation of the transmission coefficient T using accurate methods. He then deduces from this the error in the B K W method. The calculations are carried out for values of T ranging down to 10{sup -200}. The use of modern computers makes it possible to obtain values of T to eight decimal places in a few seconds and the practical advantage of the B K W approximation appears therefore considerably reduced. The author gives also a method which may be used for an exact calculation of the energy levels of a potential well. (author) [French] Poursuivant une etude commencee dans une note anterieure, l'auteur effectue, sur quelques exemples, le calcul du coefficient de transmission T par des methodes exactes. Il en deduit ensuite l'erreur de la methode B K W. Les calculs sont faits pour des valeurs de T allant jusqu'a 10{sup -200}. L'utilisation des machines a calculer modernes permettant d'obtenir en quelques secondes, la valeur de T avec 8 decimales exactes, l'interet pratique de l'approximation B K W semble considerablement diminue. L'auteur indique egalement une methode qui peut servir a calculer exactement les niveaux d'energie d'un puits de potentiel. (auteur)

Determination of diffusion coefficients of oxygen atoms in ZrO2 using first-principles calculations

International Nuclear Information System (INIS)

Segi, Takashi; Okuda, Takanari

2014-01-01

Density functional theory and nudged elastic band calculations were performed in order to determine the diffusion coefficient for oxygen from monoclinic ZrO 2 . The calculated values for monoclinic ZrO 2 at 1000 K and 1500 K were 5.88 × 10 -16 cm 2 s -1 and 2.91 × 10 -11 cm 2 s -1 , respectively, and agreed with previously determined experimental values. In addition, the results of the nudged elastic band calculations suggest that interstitial oxygen sites exist between stable oxygen sites, and if oxygen atoms occupy these sites, stable structures with values for the lattice angle β of greater than 80.53° may be obtained. (author)

Rate coefficients for low-energy electron dissociative attachment to molecular hydrogen

International Nuclear Information System (INIS)

Horacek, J.; Houfek, K.; Cizek, M.; Murakami, I.; Kato, T.

2003-02-01

Calculation of rate constants for dissociative electron attachment to molecular hydrogen is reported. The calculation is based on an improved nonlocal resonance model of Cizek, Horacek and Domcke which takes fully into account the nonlocality of the resonance dynamics and uses potentials with correct asymptotic forms. The rate constants are calculated for all quantum numbers v and J of the target molecules and for electron temperature in the range 0-30000 K. (author)

49 CFR 1141.1 - Procedures to calculate interest rates.

Science.gov (United States)

2010-10-01

... the portion of the year covered by the interest rate. A simple multiplication of the nominal rate by... 49 Transportation 8 2010-10-01 2010-10-01 false Procedures to calculate interest rates. 1141.1... TRANSPORTATION BOARD, DEPARTMENT OF TRANSPORTATION RULES OF PRACTICE PROCEDURES TO CALCULATE INTEREST RATES...

Nickel group cluster anion reactions with carbon monoxide: Rate coefficients and chemisorption efficiency

Science.gov (United States)

Hintz, Paul A.; Ervin, Kent M.

1994-04-01

Reactions of Ni-n(n=3-10), Pd-n(n=3-8), and Pt-n(n=3-7) with CO are studied in a flow tube reactor. Bimolecular rate coefficients are measured for the association reaction of CO adsorbing on the cluster surface. The rate coefficients range from about 10% of the collision rate for the trimer anions to near the collision rate for clusters larger than four atoms. The maximum number of CO molecules that bind to each cluster is determined. Whereas the saturation limits for nickel are typical for an 18 electron transition metal, the limits for platinum are lower, reflecting the electron deficient structures observed in condensed phase chemistry. The CO saturated palladium clusters represent the first examples of saturated binary palladium carbonyl compounds. Comparisons are made to similar studies on metal cation and neutral clusters and also to surface scattering studies of nickel group metals.

The rating reliability calculator

Directory of Open Access Journals (Sweden)

Solomon David J

2004-04-01

Full Text Available Abstract Background Rating scales form an important means of gathering evaluation data. Since important decisions are often based on these evaluations, determining the reliability of rating data can be critical. Most commonly used methods of estimating reliability require a complete set of ratings i.e. every subject being rated must be rated by each judge. Over fifty years ago Ebel described an algorithm for estimating the reliability of ratings based on incomplete data. While his article has been widely cited over the years, software based on the algorithm is not readily available. This paper describes an easy-to-use Web-based utility for estimating the reliability of ratings based on incomplete data using Ebel's algorithm. Methods The program is available public use on our server and the source code is freely available under GNU General Public License. The utility is written in PHP, a common open source imbedded scripting language. The rating data can be entered in a convenient format on the user's personal computer that the program will upload to the server for calculating the reliability and other statistics describing the ratings. Results When the program is run it displays the reliability, number of subject rated, harmonic mean number of judges rating each subject, the mean and standard deviation of the averaged ratings per subject. The program also displays the mean, standard deviation and number of ratings for each subject rated. Additionally the program will estimate the reliability of an average of a number of ratings for each subject via the Spearman-Brown prophecy formula. Conclusion This simple web-based program provides a convenient means of estimating the reliability of rating data without the need to conduct special studies in order to provide complete rating data. I would welcome other researchers revising and enhancing the program.

Preliminary Experimental Study on Pressure Loss Coefficients of Exhaust Manifold Junction

Directory of Open Access Journals (Sweden)

Xiao-lu Lu

2014-01-01

Full Text Available The flow characteristic of exhaust system has an important impact on inlet boundary of the turbine. In this paper, high speed flow in a diesel exhaust manifold junction was tested and simulated. The pressure loss coefficient of the junction flow was analyzed. The steady experimental results indicated that both of static pressure loss coefficients L13 and L23 first increased and then decreased with the increase of mass flow ratio of lateral branch and public manifold. The total pressure loss coefficient K13 always increased with the increase of mass flow ratio of junctions 1 and 3. The total pressure loss coefficient K23 first increased and then decreased with the increase of mass flow ratio of junctions 2 and 3. These pressure loss coefficients of the exhaust pipe junctions can be used in exhaust flow and turbine inlet boundary conditions analysis. In addition, simulating calculation was conducted to analyze the effect of branch angle on total pressure loss coefficient. According to the calculation results, total pressure loss coefficient was almost the same at low mass flow rate of branch manifold 1 but increased with lateral branch angle at high mass flow rate of branch manifold 1.

First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

International Nuclear Information System (INIS)

Ganeshan, S.; Hector, L.G.; Liu, Z.-K.

2011-01-01

Research highlights: → Implemented the eight frequency model for impurity diffusion in hexagonal metals. → Model inputs were energetics/vibrational properties from first princples. → Predicted diffusion coefficients for Al, Ca, Zn and Sn impurity diffusion in Mg. → Successful prediction of partial correlation factors and jump frequencies. → Good agreement between calculated and experimental results. - Abstract: Diffusion in dilute Mg-X alloys, where X denotes Al, Zn, Sn and Ca impurities, was investigated with first-principles density functional theory in the local density approximation. Impurity diffusion coefficients were computed as a function of temperature using the 8-frequency model which provided the relevant impurity and solvent (Mg) jump frequencies and correlation factors. Minimum energy pathways for impurity diffusion and associated saddle point structures were computed with the climbing image nudged elastic band method. Vibrational properties were obtained with the supercell (direct) method for lattice dynamics. Calculated diffusion coefficients were compared with available experimental data. For diffusion between basal planes, we find D Mg-Ca > D Mg-Zn > D Mg-Sn > D Mg-Al, where D is the diffusion coefficient. For diffusion within a basal plane, the same trend holds except that D Mg-Zn overlaps with D Mg-Al at high temperatures and D Mg-Sn at low temperatures. These trends were explored with charge density contours in selected planes of each Mg-X alloy, the variation of the activation energy for diffusion with the atomic radius of each impurity and the electronic density of states. The theoretical methodology developed herein can be applied to impurity diffusion in other hexagonal materials.

Some Methods for Calculating Competition Coefficients from Resource-Utilization Spectra.

Science.gov (United States)

Schoener, Thomas W

When relative frequencies of resource kinds in the diet are known, the competition coefficient giving the effect of competitor j on i may be computed as \\documentclass{aastex} \\usepackage{amsbsy} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{bm} \\usepackage{mathrsfs} \\usepackage{pifont} \\usepackage{stmaryrd} \\usepackage{textcomp} \\usepackage{portland,xspace} \\usepackage{amsmath,amsxtra} \\usepackage{wasysym} \\pagestyle{empty} \\DeclareMathSizes{10}{9}{7}{6} \\begin{document}$$\\alpha_{ij}=\\left(\\frac{T_{j}}{T_{i}}\\right)\\left[\\frac{{\\sum\\limits_{k=1}^{m}}(d_{ik}/f_{k})\\:(d_{jk}/f_{k})\\:b_{ik}}{\\sum\\limits_{k=1}^{m}(d_{ik}/f_{k})^{2}\\:b_{ik}}\\right],$$\\end{document} where T j /T i = the ratio of the number of items consumed by an individual of competitor j to that consumed by an individual of competitor i, measured over an interval of time that includes all regular fluctuations in consumption for both species; d ik = the frequency of resource k in the diet of competitor i (and similarly for d jk ); f k = the standing frequency of resource k in the environment; b ik = the net calories gained by an individual of competitor i from an item of resource k, or more approximately the calories contained in an item of resource k, or still more approximately the weight or volume of an item of resource k; and the summations are taken over all resources eaten by at least one of the competing species. The coefficient follows from MacArthur's (1968) consumer-resource system when the ratio of the carrying capacity to intrinsic rate of increase is constant for all resources. When relative frequencies of time spent foraging in habitat kinds are known, the competition coefficient may be computed as \\documentclass{aastex} \\usepackage{amsbsy} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{bm} \\usepackage{mathrsfs} \\usepackage{pifont} \\usepackage{stmaryrd} \\usepackage{textcomp} \\usepackage{portland,xspace} \\usepackage

Atmospheric reactions of methylcyclohexanes with Cl atoms and OH radicals: determination of rate coefficients and degradation products.

Science.gov (United States)

Ballesteros, Bernabé; Ceacero-Vega, Antonio A; Jiménez, Elena; Albaladejo, José

2015-04-01

mechanism for ring-retaining product channels is proposed to justify the observed reaction products. The global tropospheric lifetimes estimated from the reported OH- and Cl-rate coefficients show that the main removal path for the investigated methylcyclohexanes is the reaction with OH radicals. But in marine environments, after sunrise, Cl reactions become more important in the tropospheric degradation. Thus, the estimated lifetimes range from 16 to 24 h for the reactions of the OH radical (calculated with [OH] = 10(6) atoms cm(-3)) and around 7-8 h in the reactions with Cl atoms in marine environments (calculated with [Cl] = 1.3 × 10(5) atoms cm(-3)). The reaction of Cl atoms and OH radicals and methylcylohexanes can proceed by H abstraction from the different positions.

The Calculation of Fe-Al-O Interaction Coefficient

International Nuclear Information System (INIS)

Kuo, Chin-Guo

2010-01-01

Aluminum is a very common deoxidizer in steel-making processes. The solubility of oxygen in molten iron decreases with increasing aluminum content. For the deoxidation process, the solubility of oxygen in Fe-Al melts decreases with increasing aluminum content. When %Al is increased to 0.34 wt.%, %O decreases to 6.4 ppm, which is the lowest point of the FeAl 2 O 4 curve. Then the Al 2 O 3 curve appears and replaces the FeAl 2 O 4 curve, where the interconnection point of the two curves is the coexistence point of FeAl 2 O 4 and Al 2 O 3 phases. When %Al is increased to 0.4%, the %O decreases to 6.35 ppm, which is the lowest point of the Al 2 O 3 curve. The solubility of oxygen in Fe-Al alloys is about 6.35 ppm with 0.4 wt.% aluminum at 1873 K. Liquid FeO-Al 2 O 3 , hercynite (FeAl 2 O 4 ), and alumina (Al 2 O 3 ) are three possible products during the deoxidation process. Based on thermodynamic calculation, the value of the interaction coefficient of e o Al was determined as -0.75 at 1873 K. This value is in good agreement with experimental curves in the literature.

Molecular radiotherapy: The NUKFIT software for calculating the time-integrated activity coefficient

Energy Technology Data Exchange (ETDEWEB)

Kletting, P.; Schimmel, S.; Luster, M. [Klinik für Nuklearmedizin, Universität Ulm, Ulm 89081 (Germany); Kestler, H. A. [Research Group Bioinformatics and Systems Biology, Institut für Neuroinformatik, Universität Ulm, Ulm 89081 (Germany); Hänscheid, H.; Fernández, M.; Lassmann, M. [Klinik für Nuklearmedizin, Universität Würzburg, Würzburg 97080 (Germany); Bröer, J. H.; Nosske, D. [Bundesamt für Strahlenschutz, Fachbereich Strahlenschutz und Gesundheit, Oberschleißheim 85764 (Germany); Glatting, G. [Medical Radiation Physics/Radiation Protection, Medical Faculty Mannheim, Heidelberg University, Mannheim 68167 (Germany)

2013-10-15

Purpose: Calculation of the time-integrated activity coefficient (residence time) is a crucial step in dosimetry for molecular radiotherapy. However, available software is deficient in that it is either not tailored for the use in molecular radiotherapy and/or does not include all required estimation methods. The aim of this work was therefore the development and programming of an algorithm which allows for an objective and reproducible determination of the time-integrated activity coefficient and its standard error.Methods: The algorithm includes the selection of a set of fitting functions from predefined sums of exponentials and the choice of an error model for the used data. To estimate the values of the adjustable parameters an objective function, depending on the data, the parameters of the error model, the fitting function and (if required and available) Bayesian information, is minimized. To increase reproducibility and user-friendliness the starting values are automatically determined using a combination of curve stripping and random search. Visual inspection, the coefficient of determination, the standard error of the fitted parameters, and the correlation matrix are provided to evaluate the quality of the fit. The functions which are most supported by the data are determined using the corrected Akaike information criterion. The time-integrated activity coefficient is estimated by analytically integrating the fitted functions. Its standard error is determined assuming Gaussian error propagation. The software was implemented using MATLAB.Results: To validate the proper implementation of the objective function and the fit functions, the results of NUKFIT and SAAM numerical, a commercially available software tool, were compared. The automatic search for starting values was successfully tested for reproducibility. The quality criteria applied in conjunction with the Akaike information criterion allowed the selection of suitable functions. Function fit

Atmospheric chemistry of CF3CF═CH2 and (Z)-CF3CF═CHF: Cl and NO3 rate coefficients, Cl reaction product yields, and thermochemical calculations.

Science.gov (United States)

Papadimitriou, Vassileios C; Lazarou, Yannis G; Talukdar, Ranajit K; Burkholder, James B

2011-01-20

Rate coefficients, k, for the gas-phase reactions of Cl atoms and NO(3) radicals with 2,3,3,3-tetrafluoropropene, CF(3)CF═CH(2) (HFO-1234yf), and 1,2,3,3,3-pentafluoropropene, (Z)-CF(3)CF═CHF (HFO-1225ye), are reported. Cl-atom rate coefficients were measured in the fall-off region as a function of temperature (220-380 K) and pressure (50-630 Torr; N(2), O(2), and synthetic air) using a relative rate method. The measured rate coefficients are well represented by the fall-off parameters k(0)(T) = 6.5 × 10(-28) (T/300)(-6.9) cm(6) molecule(-2) s(-1) and k(∞)(T) = 7.7 × 10(-11) (T/300)(-0.65) cm(3) molecule(-1) s(-1) for CF(3)CF═CH(2) and k(0)(T) = 3 × 10(-27) (T/300)(-6.5) cm(6) molecule(-2) s(-1) and k(∞)(T) = 4.15 × 10(-11) (T/300)(-0.5) cm(3) molecule(-1) s(-1) for (Z)-CF(3)C═CHF with F(c) = 0.6. Reaction product yields were measured in the presence of O(2) to be (98 ± 7)% for CF(3)C(O)F and (61 ± 4)% for HC(O)Cl in the CF(3)CF═CH(2) reaction and (108 ± 8)% for CF(3)C(O)F and (112 ± 8)% for HC(O)F in the (Z)-CF(3)CF═CHF reaction, where the quoted uncertainties are 2σ (95% confidence level) and include estimated systematic errors. NO(3) reaction rate coefficients were determined using absolute and relative rate methods. Absolute measurements yielded upper limits for both reactions between 233 and 353 K, while the relative rate measurements yielded k(3)(295 K) = (2.6 ± 0.25) × 10(-17) cm(3) molecule(-1) s(-1) and k(4)(295 K) = (4.2 ± 0.5) × 10(-18) cm(3) molecule(-1) s(-1) for CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF, respectively. The Cl-atom reaction with CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF leads to decreases in their atmospheric lifetimes and global warming potentials and formation of a chlorine-containing product, HC(O)Cl, for CF(3)CF═CH(2). The NO(3) reaction has been shown to have a negligible impact on the atmospheric lifetimes of CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF. The energetics for the reaction of Cl, NO(3), and OH with CF

Calculation and analysis of the mobility and diffusion coefficient of thermal electrons in methane/air premixed flames

KAUST Repository

Bisetti, Fabrizio

2012-12-01

Simulations of ion and electron transport in flames routinely adopt plasma fluid models, which require transport coefficients to compute the mass flux of charged species. In this work, the mobility and diffusion coefficient of thermal electrons in atmospheric premixed methane/air flames are calculated and analyzed. The electron mobility is highest in the unburnt region, decreasing more than threefold across the flame due to mixture composition effects related to the presence of water vapor. Mobility is found to be largely independent of equivalence ratio and approximately equal to 0.4m 2V -1s -1 in the reaction zone and burnt region. The methodology and results presented enable accurate and computationally inexpensive calculations of transport properties of thermal electrons for use in numerical simulations of charged species transport in flames. © 2012 The Combustion Institute.

Study for discharge coefficient of flow nozzles. Prediction by using numerical simulation

International Nuclear Information System (INIS)

Ikeda, Hiroshi; Sakai, Norio; Yamamoto, Yasushi; Arai, Kenji; Matsumoto, Masaaki

2008-01-01

In nuclear plant, as water feeding into reactor have much effect on thermal power of plant, it is important to measure accurately the flow rate of water. Flow nozzle is on of typical differential pressure type flow meters and the discharge coefficient is used to calculate the flow rate. This coefficient is given by actual experiment and theory. We studied the theoretical assumption of the discharge coefficient curve using numerical simulation and evaluated the effect of flow nozzle configuration on the coefficient numerically and experimentally. As the result, numerical simulation can predict the discharge coefficient of theoretical curve within 0.3%. And we found that the throat length and throat tapping location of flow nozzle have much effect on the coefficient. (author)

Fair and Reasonable Rate Calculation Data -

Data.gov (United States)

Department of Transportation — This dataset provides guidelines for calculating the fair and reasonable rates for U.S. flag vessels carrying preference cargoes subject to regulations contained at...

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

International Nuclear Information System (INIS)

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

2005-01-01

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

Improvement of dose evaluation system for employees at severe accident in a nuclear power plant. Introduction of the dose rate conversion coefficient and addition of the access route edit function

International Nuclear Information System (INIS)

Sasaki, Yasuhiro; Minami, Noritoshi; Yoshida, Yoshitaka

2006-01-01

Institute of Nuclear Safety System, Inc. had developed the dose evaluation system to evaluate the radiation dose of employees at severe accident in a nuclear power plant. This system has features, which are (1) the dose rate of any evaluation point can be evaluated, (2) the dose rate at any time can be evaluated in consideration of the change in the radioactive source, (3) the dose rate map in the plant can be displayed (4) the dose along the access route when moving can be evaluated, and it is possible to use it for examination of the accident management guideline on the dose side etc.. To upgrade the dose evaluation function of this system, the improvements had been done which were introduction of the dose rate conversion coefficient and addition of the access route edit function. By introducing the dose rate conversion coefficient, the calculation time of the dose rate map in the plant was shortened at about 20 seconds, and a new function to evaluate time-dependent dose rate of any evaluation point was added. By adding the access route edit function, it became possible to re-calculate the dose easily at the route change. (author)

Modeling the Design Flow Coefficient of a Centrifugal Compressor Impeller

Directory of Open Access Journals (Sweden)

A. A. Drozdov

2017-01-01

Full Text Available In calculating gas-dynamic characteristics by the universal modeling method it is necessary to determine a non-incidence flow rate through the blades of an impeller because of its relationship with the magnitude of incidence losses. The flow area decreased by the blades of finite thickness and the blades load have impact on the critical streamline direction. The universal modeling method in primary designing uses for this a scheme of replacing the influence of the blade load by the vortex effect with identical circulation. Finally, calculating the inviscid flow around the blades allows selecting a value of the inlet blade angle. For impellers with small design flow coefficients, the condition of the non-incidence inlet for the primary design and for the calculation of the inviscid flow is significantly different. The calculating correctness of the non-incidence regime for the non-viscous flow was checked earlier by measurements of the flow in the impellers. The paper presents CFD calculations of twenty impellers in a tenfold range of design flow coefficients. To provide correct comparison, it takes into account the differences in the value of the loading factor calculated by the programs of inviscid quasi-three-dimensional calculation and CFD programs. Shows the identity of inlet conditions for both methods. To increase primary design accuracy, the calculation model was refined. The formula for calculating vortex-induced velocity involves an empirical coefficient. The analysis of data for 32 impellers with different blade profiling allowed working out formulas for calculating empirical coefficient, depending on the type of an impeller, the blade load and the width of the throat at an impeller inlet. The new scheme-based calculation with the empirical coefficient is accurate enough for the primary design.

A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 1: Engineering and usage

Science.gov (United States)

Miller, R. D.; Anderson, L. R.

1979-01-01

The LOADS program L218, a digital computer program that calculates dynamic load coefficient matrices utilizing the force summation method, is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: translational and rotational accelerations, velocities, and displacements; panel aerodynamic forces; net panel forces; shears and moments. Program usage and a brief description of the analysis used are presented. A description of the design and structure of the program to aid those who will maintain and/or modify the program in the future is included.

Molecular radiotherapy: the NUKFIT software for calculating the time-integrated activity coefficient.

Science.gov (United States)

Kletting, P; Schimmel, S; Kestler, H A; Hänscheid, H; Luster, M; Fernández, M; Bröer, J H; Nosske, D; Lassmann, M; Glatting, G

2013-10-01

Calculation of the time-integrated activity coefficient (residence time) is a crucial step in dosimetry for molecular radiotherapy. However, available software is deficient in that it is either not tailored for the use in molecular radiotherapy and/or does not include all required estimation methods. The aim of this work was therefore the development and programming of an algorithm which allows for an objective and reproducible determination of the time-integrated activity coefficient and its standard error. The algorithm includes the selection of a set of fitting functions from predefined sums of exponentials and the choice of an error model for the used data. To estimate the values of the adjustable parameters an objective function, depending on the data, the parameters of the error model, the fitting function and (if required and available) Bayesian information, is minimized. To increase reproducibility and user-friendliness the starting values are automatically determined using a combination of curve stripping and random search. Visual inspection, the coefficient of determination, the standard error of the fitted parameters, and the correlation matrix are provided to evaluate the quality of the fit. The functions which are most supported by the data are determined using the corrected Akaike information criterion. The time-integrated activity coefficient is estimated by analytically integrating the fitted functions. Its standard error is determined assuming Gaussian error propagation. The software was implemented using MATLAB. To validate the proper implementation of the objective function and the fit functions, the results of NUKFIT and SAAM numerical, a commercially available software tool, were compared. The automatic search for starting values was successfully tested for reproducibility. The quality criteria applied in conjunction with the Akaike information criterion allowed the selection of suitable functions. Function fit parameters and their standard

Improved calculation of the third virial coefficient of a free anyon gas

International Nuclear Information System (INIS)

Law, J.; Khare, A.; Bhaduri, R.K.; Suzuki, A.

1994-01-01

For three anyons confined in a harmonic oscillator, only the class of states that interpolates nonlinearly with the statistical parameter contributes to the third virial coefficient of a free anyon gas. Rather than evaluating the full three-body partition function as was done in an earlier publication [J. Law, A. Suzuki, and R. Bhaduri, Phys. Rev. A 46, 4693 (1992)], here only the nonlinear contribution is calculated, thus avoiding delicate cancellations between the irrelevant linear part and the two-body partition function. Our numerical results are consistent with the simple analytical form suggested recently by Myrheim and Olaussen [Phys. Lett. B 299, 267 (1993)

Validation of DRAGON4/DONJON4 simulation methodology for a typical MNSR by calculating reactivity feedback coefficient and neutron flux

Science.gov (United States)

Al Zain, Jamal; El Hajjaji, O.; El Bardouni, T.; Boukhal, H.; Jaï, Otman

2018-06-01

The MNSR is a pool type research reactor, which is difficult to model because of the importance of neutron leakage. The aim of this study is to evaluate a 2-D transport model for the reactor compatible with the latest release of the DRAGON code and 3-D diffusion of the DONJON code. DRAGON code is then used to generate the group macroscopic cross sections needed for full core diffusion calculations. The diffusion DONJON code, is then used to compute the effective multiplication factor (keff), the feedback reactivity coefficients and neutron flux which account for variation in fuel and moderator temperatures as well as the void coefficient have been calculated using the DRAGON and DONJON codes for the MNSR research reactor. The cross sections of all the reactor components at different temperatures were generated using the DRAGON code. These group constants were used then in the DONJON code to calculate the multiplication factor and the neutron spectrum at different water and fuel temperatures using 69 energy groups. Only one parameter was changed where all other parameters were kept constant. Finally, Good agreements between the calculated and measured have been obtained for every of the feedback reactivity coefficients and neutron flux.

A program for calculating and plotting soft x-ray optical interaction coefficients for molecules

International Nuclear Information System (INIS)

Thomas, M.M.; Davis, J.C.; Jacobsen, C.J.; Perera, R.C.C.

1989-08-01

Comprehensive tables for atomic scattering factor components, f1 and f2, were compiled by Henke et al. for the extended photon region 50 - 10000 eV. Accurate calculations of optical interaction coefficients for absorption, reflection and scattering by material systems (e.g. filters, multi-layers, etc...), which have widespread application, can be based simply upon the atomic scattering factors for the elements comprising the material, except near the absorption threshold energies. These calculations based upon the weighted sum of f1 and f2 for each atomic species present can be very tedious if done by hand. This led us to develop a user friendly program to perform these calculations on an IBM PC or compatible computer. By entering the chemical formula, density and thickness of up to six molecules, values of the f1, f2, mass absorption transmission efficiencies, attenuation lengths, mirror reflectivities and complex indices of refraction can be calculated and plotted as a function of energy or wavelength. This program will be available distribution. 7 refs., 1 fig

Viscous slip coefficients for binary gas mixtures measured from mass flow rates through a single microtube

OpenAIRE

Yamaguchi, H.; Takamori, K.; Perrier, P.; Graur, I.; Matsuda, Y.; Niimi, T.

2016-01-01

The viscous slip coefficient for helium-argon binary gas mixture is extracted from the experimental values of the mass flow rate through a microtube. The mass flow rate is measured by the constant-volume method. The viscous slip coefficient was obtained by identifying the measured mass flow rate through a microtube with the corresponding analytical expression, which is a function of the Knudsen number. The measurements were carried out in the slip flow regime where the first-order slip bounda...

Relativistic calculation of dielectronic recombination for He-like krypton

Institute of Scientific and Technical Information of China (English)

Shi Xi-Heng; Wang Yan-Sen; Chen Chong-Yang; Gu Ming-Feng

2005-01-01

Dielectronic recombination (DR) cross sections and rate coefficients of He-like Kr are calculated employing the relativistic flexible atomic code, in which autoionization rates are calculated based on the relativistic distorted-wave approximation and the configuration interaction is considered. The Auger and total radiative rates of some strong resonances are listed and compared with the results from multiconfiguration Dirac-Fock and Hebrew University Lawrence Livermore Atomic Code methods. The n-3 scaling law is checked and used to extrapolate rate coefficients. We also show the variation of DR branching ratio with different DR resonances or atomic number Z. The effect of radiative cascades on DR cross sections are studied.

Problems is applying new internal dose coefficients to radiation control

Energy Technology Data Exchange (ETDEWEB)

Sato, Yuichi [Oarai Laboratory, Chiyoda Technol Corporation, Ibaraki (Japan)

1998-06-01

The author discussed problems concerning the conceivable influence in the radiation control and those newly developing when the new internal dose coefficients are applied in the law in the future. For the conceivable influence, the occupational and public exposure was discussed: In the former, the effective dose equivalent limit (at present, 50 mSv/y) was thought to be reduced and in the latter, the limit to be obscure although it might be more greatly influenced by the new coefficients. For newly developing problems, since the new biological model which is more realistic was introduced for calculation of the internal dose and made the calculation more complicated, use of computer is requisite. The effective dose of the internal exposure in the individual monitoring should be conveniently calculated as done at present even after application of the new coefficients. For calculation of the effective dose of the internal exposure, there are such problems as correction of the inhaled particle size and of the individual personal parameter. A model calculation of residual rate in the chest where the respiratory tract alone participated was presented as an example but for the whole body, more complicated functions were pointed out necessary. The concept was concluded to be incorporated in the law in a convenient and easy manner and a software for calculation of internal dose using the new coefficients was wanted. (K.H.)

Algorithm for calculations of asymptotic nuclear coefficients using phase-shift data for charged-particle scattering

Science.gov (United States)

Orlov, Yu. V.; Irgaziev, B. F.; Nabi, Jameel-Un

2017-08-01

A new algorithm for the asymptotic nuclear coefficients calculation, which we call the Δ method, is proved and developed. This method was proposed by Ramírez Suárez and Sparenberg (arXiv:1602.04082.) but no proof was given. We apply it to the bound state situated near the channel threshold when the Sommerfeld parameter is quite large within the experimental energy region. As a result, the value of the conventional effective-range function Kl(k2) is actually defined by the Coulomb term. One of the resulting effects is a wrong description of the energy behavior of the elastic scattering phase shift δl reproduced from the fitted total effective-range function Kl(k2) . This leads to an improper value of the asymptotic normalization coefficient (ANC) value. No such problem arises if we fit only the nuclear term. The difference between the total effective-range function and the Coulomb part at real energies is the same as the nuclear term. Then we can proceed using just this Δ method to calculate the pole position values and the ANC. We apply it to the vertices 4He+12C ↔16O and 3He+4He↔7Be . The calculated ANCs can be used to find the radiative capture reaction cross sections of the transfers to the 16O bound final states as well as to the 7Be.

The Einstein A-coefficient of spontaneous emission: A relativistic calculation in the Heisenberg representation

International Nuclear Information System (INIS)

Barut, A.O.; Salamin, Y.I.

1989-07-01

We present a simple approach to the relativistic calculation of the rates of spontaneous emission starting from the Heisenberg picture formula for the power radiated by a charged particle undergoing acceleration, and evaluate atomic decay rates using relativistic Dirac-Coulomb wavefunctions. The spin of the electron, embedded in its relativistic wavefunction, is shown to correctly provide the two polarization states of the emitted radiation. We discuss selection rules and calculate the Hydrogen 2 P → 1 S transition rate, among others, to be Γ = (6.2650 ± 0.0007)x10 8 s -1 in good agreement with the full field theory calculation as well as with experiment. (author). 14 refs

Pressure-induced absorption coefficients for radiative transfer calculations in Titan's atmosphere

Science.gov (United States)

Courtin, Regis

1988-01-01

The semiempirical theory of Birnbaum and Cohen (1976) is used to calculate the FIR pressure-induced absorption (PIA) spectra of N2, CH4, N2 + Ar, N2 + CH4, and N2 + H2 under conditions like those in the Titan troposphere. The results are presented graphically and compared with published data from laboratory measurements of PIA in the same gases and mixtures (Dagg et al., 1986; Dore et al., 1986). Good agreement is obtained, with only a slight underestimation of PIA at 300-400/cm in the case of CH4. The absorption coefficients are presented in tables, and it is suggested that the present findings are of value for evaluating the effects of tropospheric clouds on the Titan FIR spectrum and studying the greenhouse effect near the Titan surface.

Comparison of the methods for calculating the interfacial heat transfer coefficient in hot stamping

International Nuclear Information System (INIS)

Zhao, Kunmin; Wang, Bin; Chang, Ying; Tang, Xinghui; Yan, Jianwen

2015-01-01

This paper presents a hot stamping experimentation and three methods for calculating the Interfacial Heat Transfer Coefficient (IHTC) of 22MnB5 boron steel. Comparison of the calculation results shows an average error of 7.5% for the heat balance method, 3.7% for the Beck's nonlinear inverse estimation method (the Beck's method), and 10.3% for the finite-element-analysis-based optimization method (the FEA method). The Beck's method is a robust and accurate method for identifying the IHTC in hot stamping applications. The numerical simulation using the IHTC identified by the Beck's method can predict the temperature field with a high accuracy. - Highlights: • A theoretical formula was derived for direct calculation of IHTC. • The Beck's method is a robust and accurate method for identifying IHTC. • Finite element method can be used to identify an overall equivalent IHTC

Impact ionisation rate calculations in wide band gap semiconductors

International Nuclear Information System (INIS)

Harrison, D.

1998-09-01

Calculations of band-to-band impact ionisation rates performed in the semi-classical Fermi's Golden Rule approximation are presented here for the semiconductors GaAs, In 0.53 Ga 0.47 As and Si 0.5 Ge 0.5 at 300K. The crystal band structure is calculated using the empirical pseudopotential method. To increase the speed with which band structure data at arbitrary k-vectors can be obtained, an interpolation scheme has been developed. Energies are quadratically interpolated on adapted meshes designed to ensure accuracy is uniform throughout the Brillouin zone, and pseudowavefunctions are quadratically interpolated on a regular mesh. Matrix elements are calculated from the pseudowavefunctions, and include the terms commonly neglected in calculations for narrow band gap materials and an isotropic approximation to the full wavevector and frequency dependent dielectric function. The numerical integration of the rate over all distinct energy and wavevector conserving transitions is performed using two different algorithms. Results from each are compared and found to be in good agreement, indicating that the algorithms are reliable. The rates for electrons and holes in each material are calculated as functions of the k-vector of the impacting carriers, and found to be highly anisotropic. Average rates for impacting carriers at a given energy are calculated and fitted to Keldysh-type expressions with higher than quadratic dependence of the rate on energy above threshold being obtained in all cases. The average rates calculated here are compared to results obtained by other workers, with reasonable agreement being obtained for GaAs, and poorer agreement obtained for InGaAs and SiGe. Possible reasons for the disagreement are investigated. The impact ionisation thresholds are examined and k-space and energy distributions of generated carriers are determined. The role of threshold anisotropy, variation in the matrix elements and the shape of the bands in determining

Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) + H2 reaction

Science.gov (United States)

Jambrina, P. G.; Lara, Manuel; Menéndez, M.; Launay, J.-M.; Aoiz, F. J.

2012-10-01

Cumulative reaction probabilities (CRPs) at various total angular momenta have been calculated for the barrierless reaction S(1D) + H2 → SH + H at total energies up to 1.2 eV using three different theoretical approaches: time-independent quantum mechanics (QM), quasiclassical trajectories (QCT), and statistical quasiclassical trajectories (SQCT). The calculations have been carried out on the widely used potential energy surface (PES) by Ho et al. [J. Chem. Phys. 116, 4124 (2002), 10.1063/1.1431280] as well as on the recent PES developed by Song et al. [J. Phys. Chem. A 113, 9213 (2009), 10.1021/jp903790h]. The results show that the differences between these two PES are relatively minor and mostly related to the different topologies of the well. In addition, the agreement between the three theoretical methodologies is good, even for the highest total angular momenta and energies. In particular, the good accordance between the CRPs obtained with dynamical methods (QM and QCT) and the statistical model (SQCT) indicates that the reaction can be considered statistical in the whole range of energies in contrast with the findings for other prototypical barrierless reactions. In addition, total CRPs and rate coefficients in the range of 20-1000 K have been calculated using the QCT and SQCT methods and have been found somewhat smaller than the experimental total removal rates of S(1D).

Calculation of effective absorption coefficient for aerosols of internal mixture

International Nuclear Information System (INIS)

Xu Bo; Huang Yinbo; Fan Chengyu; Qiao Chunhong

2012-01-01

The effective absorption coefficient with time of strong absorbing aerosol made of carbon dusts and water of internal mixture is analyzed, and the influence of different wavelengths and radius ratios on it is discussed. The shorter the wavelength is, the larger the effective absorption coefficient is , and more quickly it increases during 1-100 μs, and the largest increase if 132.65% during 1-100 μs. Different ratios between inner and outer radius have large influence on the effective absorption coefficient. The larger the ratio is, the larger the effective absorption coefficient is, and more quickly it increases during 1-100 μs. The increase of the effective absorption coefficient during 1-100 μs is larger than that during 100-1000 μs, and the largest increase is 138.66% during 1-100 μs. (authors)

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

International Nuclear Information System (INIS)

Okuno, Hiroshi

2003-01-01

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

Colocalization analysis in fluorescence micrographs: verification of a more accurate calculation of pearson's correlation coefficient.

Science.gov (United States)

Barlow, Andrew L; Macleod, Alasdair; Noppen, Samuel; Sanderson, Jeremy; Guérin, Christopher J

2010-12-01

One of the most routine uses of fluorescence microscopy is colocalization, i.e., the demonstration of a relationship between pairs of biological molecules. Frequently this is presented simplistically by the use of overlays of red and green images, with areas of yellow indicating colocalization of the molecules. Colocalization data are rarely quantified and can be misleading. Our results from both synthetic and biological datasets demonstrate that the generation of Pearson's correlation coefficient between pairs of images can overestimate positive correlation and fail to demonstrate negative correlation. We have demonstrated that the calculation of a thresholded Pearson's correlation coefficient using only intensity values over a determined threshold in both channels produces numerical values that more accurately describe both synthetic datasets and biological examples. Its use will bring clarity and accuracy to colocalization studies using fluorescent microscopy.

Thermodynamically based constraints for rate coefficients of large biochemical networks.

Science.gov (United States)

Vlad, Marcel O; Ross, John

2009-01-01

Wegscheider cyclicity conditions are relationships among the rate coefficients of a complex reaction network, which ensure the compatibility of kinetic equations with the conditions for thermodynamic equilibrium. The detailed balance at equilibrium, that is the equilibration of forward and backward rates for each elementary reaction, leads to compatibility between the conditions of kinetic and thermodynamic equilibrium. Therefore, Wegscheider cyclicity conditions can be derived by eliminating the equilibrium concentrations from the conditions of detailed balance. We develop matrix algebra tools needed to carry out this elimination, reexamine an old derivation of the general form of Wegscheider cyclicity condition, and develop new derivations which lead to more compact and easier-to-use formulas. We derive scaling laws for the nonequilibrium rates of a complex reaction network, which include Wegscheider conditions as a particular case. The scaling laws for the rates are used for clarifying the kinetic and thermodynamic meaning of Wegscheider cyclicity conditions. Finally, we discuss different ways of using Wegscheider cyclicity conditions for kinetic computations in systems biology.

The calculation of dose rates from rectangular sources

International Nuclear Information System (INIS)

Hartley, B.M.

1998-01-01

A common problem in radiation protection is the calculation of dose rates from extended sources and irregular shapes. Dose rates are proportional to the solid angle subtended by the source at the point of measurement. Simple methods of calculating solid angles would assist in estimating dose rates from large area sources and therefore improve predictive dose estimates when planning work near such sources. The estimation of dose rates is of particular interest to producers of radioactive ores but other users of bulk radioactive materials may have similar interest. The use of spherical trigonometry can assist in determination of solid angles and a simple equation is derived here for the determination of the dose at any distance from a rectangular surface. The solid angle subtended by complex shapes can be determined by modelling the area as a patchwork of rectangular areas and summing the solid angles from each rectangle. The dose rates from bags of thorium bearing ores is of particular interest in Western Australia and measured dose rates from bags and containers of monazite are compared with theoretical estimates based on calculations of solid angle. The agreement is fair but more detailed measurements would be needed to confirm the agreement with theory. (author)

Vertical profiles of aerosol absorption coefficient from micro-Aethalometer data and Mie calculation over Milan.

Science.gov (United States)

Ferrero, L; Mocnik, G; Ferrini, B S; Perrone, M G; Sangiorgi, G; Bolzacchini, E

2011-06-15

Vertical profiles of aerosol number-size distribution and black carbon (BC) concentration were measured between ground-level and 500m AGL over Milan. A tethered balloon was fitted with an instrumentation package consisting of the newly-developed micro-Aethalometer (microAeth® Model AE51, Magee Scientific, USA), an optical particle counter, and a portable meteorological station. At the same time, PM(2.5) samples were collected both at ground-level and at a high altitude sampling site, enabling particle chemical composition to be determined. Vertical profiles and PM(2.5) data were collected both within and above the mixing layer. Absorption coefficient (b(abs)) profiles were calculated from the Aethalometer data: in order to do so, an optical enhancement factor (C), accounting for multiple light-scattering within the filter of the new microAeth® Model AE51, was determined for the first time. The value of this parameter C (2.05±0.03 at λ=880nm) was calculated by comparing the Aethalometer attenuation coefficient and aerosol optical properties determined from OPC data along vertical profiles. Mie calculations were applied to the OPC number-size distribution data, and the aerosol refractive index was calculated using the effective medium approximation applied to aerosol chemical composition. The results compare well with AERONET data. The BC and b(abs) profiles showed a sharp decrease at the mixing height (MH), and fairly constant values of b(abs) and BC were found above the MH, representing 17±2% of those values measured within the mixing layer. The BC fraction of aerosol volume was found to be lower above the MH: 48±8% of the corresponding ground-level values. A statistical mean profile was calculated, both for BC and b(abs), to better describe their behaviour; the model enabled us to compute their average behaviour as a function of height, thus laying the foundations for valid parametrizations of vertical profile data which can be useful in both remote sensing

Low-frequency Carbon Radio Recombination Lines. I. Calculations of Departure Coefficients

Energy Technology Data Exchange (ETDEWEB)

Salgado, F.; Morabito, L. K.; Oonk, J. B. R.; Salas, P.; Toribio, M. C.; Röttgering, H. J. A.; Tielens, A. G. G. M. [Leiden Observatory, University of Leiden, P.O. Box 9513, 2300 RA Leiden (Netherlands)

2017-03-10

In the first paper of this series, we study the level population problem of recombining carbon ions. We focus our study on high quantum numbers, anticipating observations of carbon radio recombination lines to be carried out by the Low Frequency Array. We solve the level population equation including angular momentum levels with updated collision rates up to high principal quantum numbers. We derive departure coefficients by solving the level population equation in the hydrogenic approximation and including low-temperature dielectronic capture effects. Our results in the hydrogenic approximation agree well with those of previous works. When comparing our results including dielectronic capture, we find differences that we ascribe to updates in the atomic physics (e.g., collision rates) and to the approximate solution method of the statistical equilibrium equations adopted in previous studies. A comparison with observations is discussed in an accompanying article, as radiative transfer effects need to be considered.

Determination of the surface drag coefficient

DEFF Research Database (Denmark)

Mahrt, L.; Vickers, D.; Sun, J.L.

2001-01-01

This study examines the dependence of the surface drag coefficient on stability, wind speed, mesoscale modulation of the turbulent flux and method of calculation of the drag coefficient. Data sets over grassland, sparse grass, heather and two forest sites are analyzed. For significantly unstable...... conditions, the drag coefficient does not depend systematically on z/L but decreases with wind speed for fixed intervals of z/L, where L is the Obukhov length. Even though the drag coefficient for weak wind conditions is sensitive to the exact method of calculation and choice of averaging time, the decrease...... of the drag coefficient with wind speed occurs for all of the calculation methods. A classification of flux calculation methods is constructed, which unifies the most common previous approaches. The roughness length corresponding to the usual Monin-Obukhov stability functions decreases with increasing wind...

EFFECTS OF TIN ON HARDNESS, WEAR RATE AND COEFFICIENT OF FRICTION OF CAST CU-NI-SN ALLOYS

Directory of Open Access Journals (Sweden)

S. ILANGOVAN

2013-02-01

Full Text Available An investigation was carried out to understand the effects of Sn on hardness, wear rate and the coefficient of friction of spinodal Cu-Ni-Sn alloys. Alloys of appropriate compositions were melted in a crucible furnace under argon atmosphere and cast into sand moulds. Solution heat treated and aged specimens were tested for hardness, wear rate and the coefficient of friction. It was found that the hardness increases when the Sn content increases from 4% to 8% in the solution heat treated conditions. The peak aging time is found to decrease with an increase in the Sn content. Further, the coefficient of friction is independent of hardness whereas the wear rate decreases linearly with hardness irrespective of Sn content.

Simulation calculations of physical sputtering and reflection coefficient of plasma-irradiated carbon surface

International Nuclear Information System (INIS)

Kawamura, T.; Ono, T.; Yamamura, Y.

1994-08-01

Physical sputtering yields from the carbon surface irradiated by the boundary plasma are obtained with the use of a Monte Carlo simulation code ACAT. The yields are calculated for many random initial energy and angle values of incident protons or deuterons with a Maxwellian velocity distribution, and then averaged. Here the temperature of the boundary plasma, the sheath potential and the angle δ between the magnetic field line and the surface normal are taken into account. A new fitting formula for an arrangement of the numerical data of sputtering yield is introduced, in which six fitting parameters are determined from the numerical results and listed. These results provide a way to estimate the erosion of carbon materials irradiated by boundary plasma. The particle reflection coefficients for deuterons and their neutrals from a carbon surface are also calculated by the same code and presented together with, for comparison, that for the case of monoenergetic normal incidence. (author)

Impact on Dose Coefficients Calculated with ICRP Adult Mesh-type Reference Computational Phantoms

Energy Technology Data Exchange (ETDEWEB)

Yeom, Yeon Soo; Nguyen, Thang Tat; Choi, Chan Soo; Lee, Han Jin; Han, Hae Gin; Han, Min Cheol; Shin, Bang Ho; Kim, Chan Hyeong [Dept. of Nuclear Engineering, Hanyang University, Seoul (Korea, Republic of)

2017-04-15

In 2016, the International Commission on Radiological Protection (ICRP) formulated a new Task Group (TG) (i.e., TG 103) within Committee 2. The ultimate aim of the TG 103 is to develop the mesh-type reference computational phantoms (MRCPs) that can address dosimetric limitations of the currently used voxel-type reference computational phantoms (VRCPs) due to their limited voxel resolutions. The objective of the present study is to investigate dosimetric impact of the adult MRCPs by comparing dose coefficients (DCs) calculated with the MRCPs for some external and internal exposure cases and the reference DCs in ICRP Publications 116 and 133 that were produced with the adult VRCPs. In the present study, the DCs calculated with the adult MRCPs for some exposure cases were compared with the values in ICRP Publications 116 and 133. This comparison shows that in general the MRCPs provide very similar DCs for uncharged particles, but for charged particles provide significantly different DCs due to the improvement of the MRCPs.

Measurement and CFD calculation of spacer loss coefficient for a tight-lattice fuel bundle

International Nuclear Information System (INIS)

In, Wang Kee; Shin, Chang Hwan; Kwack, Young Kyun; Lee, Chi Young

2015-01-01

Highlights: • Experiment and CFD analysis evaluated the pressure drop in a spacer grid. • The measurement and CFD errors for the spacer loss coefficient were estimated. • The spacer loss coefficient for the dual-cooled annular fuel bundle was determined. • The CFD prediction agrees with the measured spacer loss coefficient within 8%. - Abstract: An experiment and computational fluid dynamics (CFD) analysis were performed to evaluate the pressure drop in a spacer grid for a dual-cooled annular fuel (DCAF) bundle. The DCAF bundle for the Korean optimum power reactor (OPR1000) is a 12 × 12 tight-lattice rod array with a pitch-to-diameter ratio of 1.08 owing to a larger outer diameter of the annular fuel rod. An experiment was conducted to measure the pressure drop in spacer grid for the DCAF bundle. The test bundle is a full-size 12 × 12 rod bundle with 11 spacer grid. The test condition covers a Reynolds number range of 2 × 10 4 –2 × 10 5 by changing the temperature and flow rate of water. A CFD analysis was also performed to predict the pressure drop through a spacer grid using the full-size and partial bundle models. The pressure drop and loss coefficient of a spacer grid were predicted and compared with the experimental results. The CFD predictions of spacer pressure drop and loss coefficient agree with the measured values within 8%. The spacer loss coefficient for the DCAF bundle is estimated to be approximately 1.50 at a nominal operating condition of OPR1000, i.e., Re = 4 × 10 5

Gas-phase rate coefficients of the reaction of ozone with four sesquiterpenes at 295 ± 2 K.

Science.gov (United States)

Richters, Stefanie; Herrmann, Hartmut; Berndt, Torsten

2015-05-07

The rate coefficients of the reaction of ozone with the four atmospherically relevant sesquiterpenes β-caryophyllene, α-humulene, α-cedrene and isolongifolene were investigated at 295 ± 2 K and atmospheric pressure by at least two independent experimental investigations for each reaction. Relative rate experiments were carried out in a flow tube using two different experimental approaches with GC-MS detection (RR 1) and PTR-MS analysis (RR 2) as the analytical techniques. Absolute rate coefficients were determined in a stopped-flow experiment following the ozone depletion by means of UV spectroscopy. The average rate coefficients from the combined investigations representing the mean values of the different experimental methods are (unit: cm(3) molecule(-1) s(-1)): k(O3+β-caryophyllene) = (1.1 ± 0.3) × 10(-14) (methods: RR 1, RR 2, absolute), k(O3+α-humulene) = (1.2 ± 0.3) × 10(-14) (RR 1, RR 2), k(O3+α-cedrene) = (1.7 ± 0.5) × 10(-16) (RR 2, absolute) and k(O3+isolongifolene) = (1.1 ± 0.5) × 10(-17) (RR 2, absolute). The high ozonolysis rate coefficients for β-caryophyllene and α-humulene agree well with the results by Shu and Atkinson (Int. J. Chem. Kinet., 1994, 26) and lead to short atmospheric lifetimes of about two minutes with respect to the ozone reaction. The relatively small rate coefficients for α-cedrene and isolongifolene differ from the available literature values by a factor of about 2.5-6. Possible reasons for the deviations are discussed. Finally, calibrated sesquiterpene FT-IR spectra were recorded for the first time.

Application of matriciant method for calculation of the third order aberration coefficients for magnetic field with regard to boundary effects

International Nuclear Information System (INIS)

Mordik, S.N.; Ponomarev, A.G.

2001-01-01

To study nonlinear dynamics of charged particles in magnetic sector analyzers one applied the matriciant method. When calculating matriciants (transfer matrices) one took account of the boundary-value effects associated with the effect of scattering field, as well as, the higher harmonics of the sector magnetic field up to the third order inclusive. In case of the rectangular distribution of field components along the optical axis one obtained analytical expressions for all aberration coefficients up to the third order exclusive. To simulate the real field with the width of scattering field not equal to zero one applied smooth distribution of components for which calculation of similar aberration coefficients was conducted using the conservative numerical method [ru

Measurement of secondary cosmic radiation and calculation of associated dose conversion coefficients for humans; Messung sekundaerer kosmischer Strahlung und Berechnung der zugehoerigen Dosiskonversionskoeffizienten fuer den Menschen

Energy Technology Data Exchange (ETDEWEB)

Simmer, Gregor

2012-04-11

Due to secondary cosmic radiation (SCR), pilots and flight attendants receive elevated effective doses at flight altitudes. For this reason, since 2003 aircrew members are considered as occupationally exposed, in Germany. This work deals with the calculation of dose conversion coefficients (DCC) for protons, neutrons, electrons, positrons, photons and myons, which are crucial for estimation of effective dose from SCR. For the first time, calculations were performed combining Geant4 - a Monte Carlo code developed at CERN - with the voxel phantoms for the reference female and male published in 2008 by ICRP and ICRU. Furthermore, measurements of neutron fluence spectra - which contribute the major part to the effective dose of SCR - were carried out at the Environmental Research Station Schneefernerhaus (UFS) located at 2650 m above sea level nearby the Zugspitze mountain, Germany. These measured neutron spectra, and additionally available calculated spectra, were then folded with the DCC calculated in this work, and effective dose rates for different heights were calculated.

Evaluation of the difference in the rate coefficients of F2 + NOx (x = 1 or 2) → F + FNOx by the stereochemical arrangement using the density functional theory.

Science.gov (United States)

Tajima, Satomi; Hayashi, Toshio; Hori, Masaru

2015-02-26

The rate coefficient of F2 + NO → F + FNO is 2 to 5 orders of magnitude higher than that of F2 + NO2 → F + FNO2 even though bond energies of FNO and FNO2 only differ by ∼0.2 eV. To understand the cause of having different rate coefficients of these two reactions, the change in total energies was calculated by varying the stereochemical arrangement of F2 with respect to NOx (x = 1 or 2) by the density functional theory (DFT), using CAM-B3LYP/6-311 G+(d) in the Gaussian program. The permitted approaching angle between the x-axis and the plane consisting of O, N, F, and ϕ plays a key role to restrict the reaction of NO2 and F2 compared to the reaction of NO and F2. This restriction in the reaction space is considered to be the main cause of different rate coefficients depending on the selection of x = 1 or 2 of the reaction of F2 + NOx → F + FNOx, which was also confirmed by the difference in Si etch rate using the F formed by those reactions.

A simple formalism for diffusion coefficient calculations in cells having a small optical thickness

International Nuclear Information System (INIS)

Benoist, Pierre.

1980-04-01

A very simple formalism, using directionnal first flight collision probabilities, is established; it is assigned to the calculation of the diffusion coefficients in cells having a small optical thickness. This formalism can be used, at least as a first approximation, in lattices of sodium-cooled fast reactors or of light water reactors. However, due to the two assumptions -cylindricalization of the cell and restriction to the zeroth order term in B 2 (k)- this formalissm cannot be used for sodium-voided or gas-cooled fast reactor lattices [fr

Direct Determination of the Rate Coefficient for the Reaction of OH Radicals with Monoethanol Amine (MEA) from 296 to 510 K.

Science.gov (United States)

Onel, L; Blitz, M A; Seakins, P W

2012-04-05

Monoethanol amine (H2NCH2CH2OH, MEA) has been proposed for large-scale use in carbon capture and storage. We present the first absolute, temperature-dependent determination of the rate coefficient for the reaction of OH with MEA using laser flash photolysis for OH generation, monitoring OH removal by laser-induced fluorescence. The room-temperature rate coefficient is determined to be (7.61 ± 0.76) × 10(-11) cm(3) molecule(-1) s(-1), and the rate coefficient decreases by about 40% by 510 K. The temperature dependence of the rate coefficient is given by k1= (7.73 ± 0.24) × 10(-11)(T/295)(-(0.79±0.11)) cm(3) molecule(-1) s(-1). The high rate coefficient shows that gas-phase processing in the atmosphere will be competitive with uptake onto aerosols.

Methyl-perfluoroheptene-ethers (CH3OC7F13): measured OH radical reaction rate coefficients for several isomers and enantiomers and their atmospheric lifetimes and global warming potentials.

Science.gov (United States)

Jubb, Aaron M; Gierczak, Tomasz; Baasandorj, Munkhbayar; Waterland, Robert L; Burkholder, James B

2014-05-06

Mixtures of methyl-perfluoroheptene-ethers (CH3OC7F13, MPHEs) are currently in use as replacements for perfluorinated alkanes (PFCs) and poly-ether heat transfer fluids, which are persistent greenhouse gases with lifetimes >1000 years. At present, the atmospheric processing and environmental impact from the use of MPHEs is unknown. In this work, rate coefficients at 296 K for the gas-phase reaction of the OH radical with six key isomers (including stereoisomers and enantiomers) of MPHEs used commercially were measured using a relative rate method. Rate coefficients for the six MPHE isomers ranged from ∼ 0.1 to 2.9 × 10(-12) cm(3) molecule(-1) s(-1) with a strong stereoisomer and -OCH3 group position dependence; the (E)-stereoisomers with the -OCH3 group in an α- position relative to the double bond had the greatest reactivity. Rate coefficients measured for the d3-MPHE isomer analogues showed decreased reactivity consistent with a minor contribution of H atom abstraction from the -OCH3 group to the overall reactivity. Estimated atmospheric lifetimes for the MPHE isomers range from days to months. Atmospheric lifetimes, radiative efficiencies, and global warming potentials for these short-lived MPHE isomers were estimated based on the measured OH rate coefficients along with measured and theoretically calculated MPHE infrared absorption spectra. Our results highlight the importance of quantifying the atmospheric impact of individual components in an isomeric mixture.

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

Directory of Open Access Journals (Sweden)

Božidar Liščić

2012-02-01

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

Calculation of the Ionization Coefficient in the Townsend Discharge in the Mixture of Argon and Mercury Vapors with Temperature-Dependent Composition

Science.gov (United States)

Bondarenko, G. G.; Dubinina, M. S.; Fisher, M. R.; Kristya, V. I.

2018-04-01

For a hybrid model of the low-current discharge considering, along with direct ionization of the mixture components by electrons, the Penning ionization of mercury atoms by metastable argon atoms, the ionization coefficient in the argon-mercury mixture used in illuminating lamps is calculated. The analytical approximation formula describing the dependence of the ionization coefficient of the mixture on the reduced electric field strength and temperature is obtained for sufficiently wide ranges of their variations, and its accuracy is estimated. It is demonstrated that the discharge ignition voltage calculated using this formula is in agreement with the results of simulation and the available experimental data.

The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations

Science.gov (United States)

Paula Leite, Rodolfo; Freitas, Rodrigo; Azevedo, Rodolfo; de Koning, Maurice

2016-11-01

The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B11 through B13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations.

Estimating Reaction Rate Coefficients Within a Travel-Time Modeling Framework

Energy Technology Data Exchange (ETDEWEB)

Gong, R [Georgia Institute of Technology; Lu, C [Georgia Institute of Technology; Luo, Jian [Georgia Institute of Technology; Wu, Wei-min [Stanford University; Cheng, H. [Stanford University; Criddle, Craig [Stanford University; Kitanidis, Peter K. [Stanford University; Gu, Baohua [ORNL; Watson, David B [ORNL; Jardine, Philip M [ORNL; Brooks, Scott C [ORNL

2011-03-01

A generalized, efficient, and practical approach based on the travel-time modeling framework is developed to estimate in situ reaction rate coefficients for groundwater remediation in heterogeneous aquifers. The required information for this approach can be obtained by conducting tracer tests with injection of a mixture of conservative and reactive tracers and measurements of both breakthrough curves (BTCs). The conservative BTC is used to infer the travel-time distribution from the injection point to the observation point. For advection-dominant reactive transport with well-mixed reactive species and a constant travel-time distribution, the reactive BTC is obtained by integrating the solutions to advective-reactive transport over the entire travel-time distribution, and then is used in optimization to determine the in situ reaction rate coefficients. By directly working on the conservative and reactive BTCs, this approach avoids costly aquifer characterization and improves the estimation for transport in heterogeneous aquifers which may not be sufficiently described by traditional mechanistic transport models with constant transport parameters. Simplified schemes are proposed for reactive transport with zero-, first-, nth-order, and Michaelis-Menten reactions. The proposed approach is validated by a reactive transport case in a two-dimensional synthetic heterogeneous aquifer and a field-scale bioremediation experiment conducted at Oak Ridge, Tennessee. The field application indicates that ethanol degradation for U(VI)-bioremediation is better approximated by zero-order reaction kinetics than first-order reaction kinetics.

Energy coefficients for a propeller series

DEFF Research Database (Denmark)

Olsen, Anders Smærup

2004-01-01

The efficiency for a propeller is calculated by energy coefficients. These coefficients are related to four types of losses, i.e. the axial, the rotational, the frictional, and the finite blade number loss, and one gain, i.e. the axial gain. The energy coefficients are derived by use...... of the potential theory with the propeller modelled as an actuator disk. The efficiency based on the energy coefficients is calculated for a propeller series. The results show a good agreement between the efficiency based on the energy coefficients and the efficiency obtained by a vortex-lattice method....

Determination of Rotordynamic Coefficients for Labyrinth Seals and Application to Rotordynamic Design Calculations

Science.gov (United States)

Weiser, P.; Nordmann, R.

1991-01-01

In today's rotordynamic calculations, the input parameters for a finite element analysis (FEA) determine very much the reliability of eigenvalue and eigenmode predictions. While modeling of an elastic structure by means of beam elements etc. is relatively straightforward to perform and the input data for journal bearings are usually known exactly enough, the determination of stiffness and damping for labyrinth seals is still the subject of many investigations. Therefore, the rotordynamic influence of labyrinths is often not included in FEA for rotating machinery because of a lack of computer programs to calculate these parameters. This circumstance can give rise to severe vibration problems especially for high performance turbines or compressors, resulting in remarkable economic losses. The forces generated in labyrinths can be described for small motions around the seal center with a linearized force-motion relationship. Several years ago, we started with the development of computer codes for the determination of rotordynamic seal coefficients. Our different approaches to evaluate the dynamic fluid forces generated by turbulent, compressible seal flow are introduced.

[Electroencephalogram Feature Selection Based on Correlation Coefficient Analysis].

Science.gov (United States)

Zhou, Jinzhi; Tang, Xiaofang

2015-08-01

In order to improve the accuracy of classification with small amount of motor imagery training data on the development of brain-computer interface (BCD systems, we proposed an analyzing method to automatically select the characteristic parameters based on correlation coefficient analysis. Throughout the five sample data of dataset IV a from 2005 BCI Competition, we utilized short-time Fourier transform (STFT) and correlation coefficient calculation to reduce the number of primitive electroencephalogram dimension, then introduced feature extraction based on common spatial pattern (CSP) and classified by linear discriminant analysis (LDA). Simulation results showed that the average rate of classification accuracy could be improved by using correlation coefficient feature selection method than those without using this algorithm. Comparing with support vector machine (SVM) optimization features algorithm, the correlation coefficient analysis can lead better selection parameters to improve the accuracy of classification.

Calculation of cell face velocity of non-staggered grid system

KAUST Repository

Li, Wang

2012-07-28

In this paper, the cell face velocities in the discretization of the continuity equation, the momentum equation, and the scalar equation of a non-staggered grid system are calculated and discussed. Both the momentum interpolation and the linear interpolation are adopted to evaluate the coefficients in the discretized momentum and scalar equations. Their performances are compared. When the linear interpolation is used to calculate the coefficients, the mass residual term in the coefficients must be dropped to maintain the accuracy and convergence rate of the solution. © Shanghai University and Springer-Verlag Berlin Heidelberg 2012.

Transport Coefficients of Fluids

CERN Document Server

Eu, Byung Chan

2006-01-01

Until recently the formal statistical mechanical approach offered no practicable method for computing the transport coefficients of liquids, and so most practitioners had to resort to empirical fitting formulas. This has now changed, as demonstrated in this innovative monograph. The author presents and applies new methods based on statistical mechanics for calculating the transport coefficients of simple and complex liquids over wide ranges of density and temperature. These molecular theories enable the transport coefficients to be calculated in terms of equilibrium thermodynamic properties, and the results are shown to account satisfactorily for experimental observations, including even the non-Newtonian behavior of fluids far from equilibrium.

FABGEN, a transient power-generation and isotope birth rate calculator

International Nuclear Information System (INIS)

Roland, H.C.

1975-04-01

A description is given of the FABGEN program, a fast-running program for calculating fuel element power-generation rates and selected fission product birth rates in a known neutron flux as functions of time. A first forward difference calculation is used, and the time step is one day. Provisions are made for including various fuel element lengths, variation of thermal flux with time, and use of different fertile isotopes. Five different fission products may be specified for birth-rate calculations. A daily summary may be output, or totals by days may be accumulated for final output. (U.S.)

Rate Coefficient Measurements and Theoretical Analysis of the OH + ( E) CF3CH=CHCF3 Reaction.

Science.gov (United States)

Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L; Ravishankara, Akkihebbal R; Burkholder, James B

2018-04-25

Rate coefficients, k, for the gas-phase reaction of the OH radical with (E) CF3CH=CHCF3 ((E)-1,1,14,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperature (211-374 K) and bath gas pressure (20-300 Torr; He, N2) using a pulsed laser photolysis-laser induced fluorescence (PLP-LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10 13 cm3 molecule 1 s 1 and k1(T) = (6.94 ± 0.80) × 10 13 exp[ (496 ± 10)/T] cm3 molecule 1 s 1, where the uncertainties are 2 and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperature (262-374 K) at 100 Torr (He). The OD rate coefficients were ~15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) × 10 13 exp[ (476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) × 10 13 cm3 molecule 1 s 1. The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k1(296 K) measured to be (1.22 ± 0.1) × 10 13 cm3 molecule 1 s 1 in agreement with the PLP-LIF results. In addition, the 296 K rate coefficient for the O3 + (E) CF3CH=CHCF3 reaction was determined to be reaction and the significant decrease in OH reactivity compared to the (Z) CF3CH=CHCF3 stereoisomer reaction. The estimated atmospheric lifetime of (E) CF3CH=CHCF3, due to loss by reaction with OH, is estimated to be ~90 days, while the actual lifetime will depend on the location and season of its emission. Infrared absorption spectra of (E) CF3CH=CHCF3 were measured and used to estimate the 100-year time horizon global warming potentials (GWP) of 32 (atmospherically well-mixed) and 14 (lifetime-adjusted).

Use of appropriate absorption coefficients in gamma-ray dosimetry

International Nuclear Information System (INIS)

Gopinath, D.V.; Natarajan, A.; Subbaiah, K.V.

1985-01-01

The current use of the different types of absorption coefficients in the computation of γ-ray energy deposition rates and air dose is critically analyzed. Transport calculations are presented to bring out the errors associated with the use of different absorption coefficients. It is observed that except for source energies in the range of 0.3 to 3.0 MeV the consistent use of the absorption coefficient, μ/sub a/ results in an underestimate of the air dose everywhere and of energy deposition at regions away from source. The underestimate becomes more significant with increased atomic number (Z) of the medium. Based on the computations and analysis it is concluded that the absorption coefficients μ/sub a/ and μ/sub k/ are of very limited use in practical γ-ray dosimetry

On the Decrease of the Oceanic Drag Coefficient in High Winds

Science.gov (United States)

Donelan, Mark A.

2018-02-01

The sheltering coefficient - prefixing Jeffreys' concept of the exponential wave growth rate at a gas-liquid interface - is shown to be Reynolds number dependent from laboratory measurements of waves and Reynolds stresses. There are two turbulent flow regimes: wind speed range of 2.5 to 30 m/s where the drag coefficients increase with wind speed, and wind speed range of 30 to 50 m/s where sheltering/drag coefficients decrease/saturate with wind speed. By comparing model calculations of drag coefficients - using a fixed sheltering coefficient - with ocean observations over a wind speed range of 1 to 50 m/s a similar Reynolds number dependence of the oceanic sheltering coefficient is revealed. In consequence the drag coefficient is a function of Reynolds number and wave age, and not just wind speed as frequently assumed. The resulting decreasing drag coefficient above 30 m/s is shown to be critical in explaining the rapid intensification so prominent in the climatology of Atlantic hurricanes. The Reynolds number dependence of the sheltering coefficient, when employed in coupled models, should lead to significant improvements in the prediction of intensification and decay of tropical cyclones. A calculation of curvature at the wave crest suggests that at wind speeds above 56.15 m/s all waves-breaking or not-induce steady flow separation leading to a minimum in the drag coefficient. This is further evidence of the veracity of the observations of the oceanic drag coefficient at high winds.

BETTER FINGERPRINT IMAGE COMPRESSION AT LOWER BIT-RATES: AN APPROACH USING MULTIWAVELETS WITH OPTIMISED PREFILTER COEFFICIENTS

Directory of Open Access Journals (Sweden)

N R Rema

2017-08-01

Full Text Available In this paper, a multiwavelet based fingerprint compression technique using set partitioning in hierarchical trees (SPIHT algorithm with optimised prefilter coefficients is proposed. While wavelet based progressive compression techniques give a blurred image at lower bit rates due to lack of high frequency information, multiwavelets can be used efficiently to represent high frequency information. SA4 (Symmetric Antisymmetric multiwavelet when combined with SPIHT reduces the number of nodes during initialization to 1/4th compared to SPIHT with wavelet. This reduction in nodes leads to improvement in PSNR at lower bit rates. The PSNR can be further improved by optimizing the prefilter coefficients. In this work genetic algorithm (GA is used for optimizing prefilter coefficients. Using the proposed technique, there is a considerable improvement in PSNR at lower bit rates, compared to existing techniques in literature. An overall average improvement of 4.23dB and 2.52dB for bit rates in between 0.01 to 1 has been achieved for the images in the databases FVC 2000 DB1 and FVC 2002 DB3 respectively. The quality of the reconstructed image is better even at higher compression ratios like 80:1 and 100:1. The level of decomposition required for a multiwavelet is lesser compared to a wavelet.

Atmospheric chemistry of (Z)-CF3CH═CHCF3: OH radical reaction rate coefficient and global warming potential.

Science.gov (United States)

Baasandorj, Munkhbayar; Ravishankara, A R; Burkholder, James B

2011-09-29

Rate coefficients, k, for the gas-phase reaction of the OH radical with (Z)-CF(3)CH═CHCF(3) (cis-1,1,1,4,4,4-hexafluoro-2-butene) were measured under pseudo-first-order conditions in OH using pulsed laser photolysis (PLP) to produce OH and laser-induced fluorescence (LIF) to detect it. Rate coefficients were measured over a range of temperatures (212-374 K) and bath gas pressures (20-200 Torr; He, N(2)) and found to be independent of pressure over this range of conditions. The rate coefficient has a non-Arrhenius behavior that is well-described by the expression k(1)(T) = (5.73 ± 0.60) × 10(-19) × T(2) × exp[(678 ± 10)/T] cm(3) molecule(-1) s(-1) where k(1)(296 K) was measured to be (4.91 ± 0.50) × 10(-13) cm(3) molecule(-1) s(-1) and the uncertainties are at the 2σ level and include estimated systematic errors. Rate coefficients for the analogous OD radical reaction were determined over a range of temperatures (262-374 K) at 100 Torr (He) to be k(2)(T) = (4.81 ± 0.20) × 10(-19) × T(2) × exp[(776 ± 15)/T], with k(2)(296 K) = (5.73 ± 0.50) × 10(-13) cm(3) molecule(-1) s(-1). OH radical rate coefficients were also measured at 296, 345, and 375 K using a relative rate technique and found to be in good agreement with the PLP-LIF results. A room-temperature rate coefficient for the O(3) + (Z)-CF(3)CH═CHCF(3) reaction was measured using an absolute method with O(3) in excess to be reaction was estimated to be ~20 days. Infrared absorption spectra of (Z)-CF(3)CH═CHCF(3) measured in this work were used to determine a (Z)-CF(3)CH═CHCF(3) global warming potential (GWP) of ~9 for the 100 year time horizon. A comparison of the OH reactivity of (Z)-CF(3)CH═CHCF(3) with other unsaturated fluorinated compounds is presented.

Determination of the Peltier Coefficient of Germanium in a Vertical Bridgeman-Stockbarger Furnace

Science.gov (United States)

Weigel, Michaela E. K.; Matthiesen, David H.

1997-01-01

The Peltier effect is the fundamental mechanism that makes interface demarcation through current pulsing possible. If a method for calculating the necessary current density for effective demarcation is to be developed, it will be necessary to know the value of the Peltier coefficient. This study determined experimentally the value of the Peltier coefficient for gallium-doped germanium by comparing the change in average growth rates between current-on and current-off periods. Current-on and current-off layer thickness measurements were made using differential interference contrast microscopy and atomic force microscopy. It was found that the Joule and Thomson effects could not be neglected. Peltier coefficients calculated from the experimental data with an analysis that accounts for Joule, Thomson, and Peltier effects yielded an average value for the Peltier coefficient of 0.076 +/- 0.015 V.

Window Energy Rating System and Calculation of Energy Performance of Windows

DEFF Research Database (Denmark)

Laustsen, Jacob Birck; Svendsen, Svend

The goal of reducing the energy consumption in buildings is the background for the introduction of an energy rating system of fenestration products in Denmark. The energy rating system requires that producers declare, among other things, the heat loss coefficient, U, and the total solar energy...... development, e.g. when the resulting effects of a reduced frame area are evaluated....

Effects of large rate coefficients for ion-polar neutral reactions on chemical models of dense interstellar clouds

International Nuclear Information System (INIS)

Herbst, E.; Leung, C.M.; Rensselaer Polytechnic Institute, Troy, NY)

1986-01-01

Pseudo-time-dependent models of the gas phase chemistry of dense interstellar clouds have been run with large rate coefficients for reactions between ions and polar neutral species, as advocated by Adams, Smith, and Clary. The higher rate coefficients normally lead to a reduction in both the peak and steady state abundances of polar neutrals, which can be as large as an order of magnitude but is more often smaller. Other differences between the results of these models and previous results are also discussed. 38 references

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

KAUST Repository

Suleimanov, Yu.V.

2013-03-01

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH 4, OH+CH4 and H+C2H6 reactions. © 2012 Elsevier B.V. All rights reserved.

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

KAUST Repository

Suleimanov, Yu.V.; Allen, J.W.; Green, W.H.

2013-01-01

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH 4, OH+CH4 and H+C2H6 reactions. © 2012 Elsevier B.V. All rights reserved.

A combination between the differential and the perturbation theory methods for calculating sensitivity coefficients; Uma combinacao entre os metodos diferencial e da teoria de pertubacao para o calculo dos coeficientes de sensibilidade

Energy Technology Data Exchange (ETDEWEB)

Borges, Antonio Andrade

1998-07-01

A new method for the calculation of sensitivity coefficients is developed. The new method is a combination of two methodologies used for calculating theses coefficients, which are the differential and the generalized perturbation theory methods. The method utilizes as integral parameter the average flux in an arbitrary region of the system. Thus, the sensitivity coefficient contains only the component corresponding to the neutron flux. To obtain the new sensitivity coefficient, the derivatives of the integral parameter, {phi}, with respect to {sigma} are calculated using the perturbation method and the functional derivatives of this generic integral parameter with respect to {sigma} and {phi} are calculated using the differential method. (author)

Updated Collisional Ionization Equilibrium Calculated for Optically Thin Plasmas

Science.gov (United States)

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

2010-03-01

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

Calculations of recombination rates for cold 4He atoms from atom-dimer phase shifts and determination of universal scaling functions

International Nuclear Information System (INIS)

Shepard, J. R.

2007-01-01

Three-body recombination rates for cold 4 He are calculated with a method which exploits the simple relationship between the imaginary part of the atom-dimer elastic scattering phase shift and the S-matrix for recombination. The elastic phase shifts are computed above breakup threshold by solving a three-body Faddeev equation in momentum space with inputs based on a variety of modern atom-atom potentials. Recombination coefficients for the HFD-B3-FCII potential agree very well with the only previously published results. Since the elastic scattering and recombination processes for 4 He are governed by 'Efimov physics', they depend on universal functions of a scaling variable. The computed recombination coefficients for potentials other than HFD-B3-FCII make it possible to determine these universal functions

Correlation of heat transfer coefficient in quenching process using ABAQUS

Science.gov (United States)

Davare, Sandeep Kedarnath; Balachandran, G.; Singh, R. K. P.

2018-04-01

During the heat treatment by quenching in a liquid medium the convective heat transfer coefficient plays a crucial role in the extraction of heat. The heat extraction ultimately influences the cooling rate and hence the hardness and mechanical properties. A Finite Element analysis of quenching a simple flat copper sample with different orientation of sample and with different quenchant temperatures were carried out to check and verify the results obtained from the experiments. The heat transfer coefficient (HTC) was calculated from temperature history in a simple flat copper disc sample experimentally. This HTC data was further used as input to simulation software and the cooling curves were back calculated. The results obtained from software and using experimentation shows nearly consistent values.

Experimental Investigation of Friction Coefficient and Wear Rate of Composite Materials Sliding Against Smooth and Rough Mild Steel Counterfaces

Directory of Open Access Journals (Sweden)

M.A. Chowdhury

2013-12-01

Full Text Available In the present study, friction coefficient and wear rate of gear fiber reinforced plastic (gear fiber and glass fiber reinforced plastic (glass fiber sliding against mild steel are investigated experimentally. In order to do so, a pin on disc apparatus is designed and fabricated. Experiments are carried out when smooth or rough mild steel pin slides on gear fiber and glass fiber disc. Experiments are conducted at normal load 10, 15 and 20 N, sliding velocity 1, 1.5 and 2 m/s and relative humidity 70%. Variations of friction coefficient with the duration of rubbing at different normal loads and sliding velocities are investigated. Results show that friction coefficient is influenced by duration of rubbing, normal load and sliding velocity. In general, friction coefficient increases for a certain duration of rubbing and after that it remains constant for the rest of the experimental time. The obtained results reveal that friction coefficient decreases with the increase in normal load for gear fiber and glass fiber mating with smooth or rough mild steel counterface. On the other hand, it is also found that friction coefficient increases with the increase in sliding velocity for both of the tested materials. Moreover, wear rate increases with the increase in normal load and sliding velocity. The magnitudes of friction coefficient and wear rate are different depending on sliding velocity and normal load for both smooth and rough counterface pin materials.

Empirical rate equation model and rate calculations of hydrogen generation for Hanford tank waste

International Nuclear Information System (INIS)

HU, T.A.

1999-01-01

Empirical rate equations are derived to estimate hydrogen generation based on chemical reactions, radiolysis of water and organic compounds, and corrosion processes. A comparison of the generation rates observed in the field with the rates calculated for twenty eight tanks shows agreement within a factor of two to three

Calculation methods for dissolution rate of multicomponent alloys during electrochemical machining

International Nuclear Information System (INIS)

Dikusar, A.I.; Petrenko, V.I.; Dikusar, G.K.; Ehngel'gardt, G.R.; Michukova, N.Yu.

1981-01-01

The possibility of theoretical calculation of metal dissolution rate during electrochemical mashining is considered. Two calculation techniques are compared at the example of two-component W-Re, Ni-W, Mo-Re alloys, namely: ''charge superposition'' and ''weight percents''. It is concluded that the technique of ''charge superposition'' is the only grounded calculation technique of specific rates of dissolution for alloys [ru

Exact comparison of dose rate measurements and calculation of TN12/2 packages

International Nuclear Information System (INIS)

Taniuchi, H.; Matsuda, F.

1998-01-01

Both of dose rate measurements of TN 12/2 package and calculations by Monte Carlo code MORSE in SCALE code system and MCNP were performed to evaluate the difference between the measurement and the calculation and finding out the cause of the difference. The calculated gamma-ray dose rates agreed well with measured ones, but calculated neutron dose rates overestimated more than a factor of 1.7. When considering the cause of the difference and applying the modification into the neutron calculation, the calculated neutron dose rates become to agree well, and the factor decreased to around 1.3. (authors)

A paradox: The thermal rate coefficient for the H+DCl → HCl+D exchange reaction

International Nuclear Information System (INIS)

Thompson, D.L.; Suzukawa, H.H. Jr.; Raff, L.M.

1975-01-01

Previously reported photolysis experiments indicate that the frequency factors associated with the hydrogen-exchange reactions H+DCl → HCl+D and D+HCl → DCl+H are on the order of 10 10 cm 3 /molcenter-dotsec. A series of unadjusted, quasiclassical trajectory calculations were been carried out to compute the thermal rate coefficients and activation parameters for a series of 13 thermal processes of the type A+BC → AB+C, where A=H, D, or Cl and BC=H 2 , D 2 , HCl, DCl, or Cl 2 . In addition, hot-atom yield ratios have been computed from the IRP equation for the reactions D*+DCl → D 2 +Cl, D*+Cl 2 → DCl + Cl as a function of the initial D* laboratory energy. The computations yield (1) hot-atom DCl/D 2 yield ratios within a factor of 2 of the experimental values; (2) thermal activation energies in satisfactory agreement with experiment for all processes investigated; and (3) frequency factors in reasonable accord with experiment for all the reactions except the hydrogen exchange reactions

Photoionization cross sections and Auger rates calculated by many-body perturbation theory

International Nuclear Information System (INIS)

Kelly, H.P.

1976-01-01

Methods for applying the many body perturbation theory to atomic calculations are discussed with particular emphasis on calculation of photoionization cross sections and Auger rates. Topics covered include: Rayleigh--Schroedinger theory; many body perturbation theory; calculations of photoionization cross sections; and Auger rates

Upper limits to the reaction rate coefficients of C(n)(-) and C(n)H(-) (n = 2, 4, 6) with molecular hydrogen.

Science.gov (United States)

Endres, Eric S; Lakhmanskaya, Olga; Hauser, Daniel; Huber, Stefan E; Best, Thorsten; Kumar, Sunil S; Probst, Michael; Wester, Roland

2014-08-21

In the interstellar medium (ISM) ion–molecule reactions play a key role in forming complex molecules. Since 2006, after the radioastronomical discovery of the first of by now six interstellar anions, interest has grown in understanding the formation and destruction pathways of negative ions in the ISM. Experiments have focused on reactions and photodetachment of the identified negatively charged ions. Hints were found that the reactions of CnH(–) with H2 may proceed with a low (rate [Eichelberger, B.; et al. Astrophys. J. 2007, 667, 1283]. Because of the high abundance of molecular hydrogen in the ISM, a precise knowledge of the reaction rate is needed for a better understanding of the low-temperature chemistry in the ISM. A suitable tool to analyze rare reactions is the 22-pole radiofrequency ion trap. Here, we report on reaction rates for Cn(–) and CnH(–) (n = 2, 4, 6) with buffer gas temperatures of H2 at 12 and 300 K. Our experiments show the absence of these reactions with an upper limit to the rate coefficients between 4 × 10(–16) and 5 × 10(–15) cm(3) s(–1), except for the case of C2(–), which does react with a finite rate with H2 at low temperatures. For the cases of C2H(–) and C4H(–), the experimental results were confirmed with quantum chemical calculations. In addition, the possible influence of a residual reactivity on the abundance of C4H(–) and C6H(–) in the ISM were estimated on the basis of a gas-phase chemical model based on the KIDA database. We found that the simulated ion abundances are already unaffected if reaction rate coefficients with H2 were below 10(–14) cm(3) s(–1).

Calculation extinction cross sections and molar attenuation coefficient of small gold nanoparticles and experimental observation of their UV-vis spectral properties

Science.gov (United States)

Tang, Junqi; Gao, Kunpeng; Ou, Quanhong; Fu, Xuewen; Man, Shi-Qing; Guo, Jie; Liu, Yingkai

2018-02-01

Gold nanoparticles (AuNPs) have been researched extensively, such as applied in various biosensors, biomedical imaging and diagnosis, catalysis and physico-chemical analysis. These applications usually required to know the nanoparticle size or concentration. Researchers have been studying a simply and quick way to estimate the concentration or size of nanoparticles from their optical spectra and SPR feature for several years. The extinction cross-sections and the molar attenuation coefficient were one of the key parameters. In this study, we calculated the extinction cross-sections and molar attenuation coefficient (decadic molar extinction coefficient) of small gold nanoparticles by dipole approximation method and modified Beer-Lambert law. The theoretical result showed that the surface plasmon resonance peak of small gold nanoparticles was blueshift with an increase size. Moreover, small AuNPs (sub-10 nm) were prepared by using of dextran or trisodium citrate as reducing agent and capping agent. The experimental synthesized AuNPs was also shows a blueshift as increasing particle size in a certain range. And the concentration of AuNPs was calculated based on the obtained molar attenuation coefficient. For small nanoparticles, the size of nanoparticles and surface plasmon resonance property was not showed a positive correlation compared to larger nanoparticles. These results suggested that SPR peak depended not only on the nanoparticle size and shape but also on the nanoparticles environment.

On the calculation of single ion activity coefficients in homogeneous ionic systems by application of the grand canonical ensemble

DEFF Research Database (Denmark)

Sloth, Peter

1993-01-01

The grand canonical ensemble has been used to study the evaluation of single ion activity coefficients in homogeneous ionic fluids. In this work, the Coulombic interactions are truncated according to the minimum image approximation, and the ions are assumed to be placed in a structureless......, homogeneous dielectric continuum. Grand canonical ensemble Monte Carlo calculation results for two primitive model electrolyte solutions are presented. Also, a formula involving the second moments of the total correlation functions is derived from fluctuation theory, which applies for the derivatives...... of the individual ionic activity coefficients with respect to the total ionic concentration. This formula has previously been proposed on the basis of somewhat different considerations....

Analysis of the Lankford coefficient evolution at different strain rates for AA6016-T4, DP800 and DC06

Science.gov (United States)

Lenzen, Matthias; Merklein, Marion

2017-10-01

In the automotive sector, a major challenge is the deep-drawing of modern lightweight sheet metals with limited formability. Thus, conventional material models lack in accuracy due to the complex material behavior. A current field of research takes into account the evolution of the Lankford coefficient. Today, changes in anisotropy under increasing degree of deformation are not considered. Only a consolidated average value of the Lankford coefficient is included in conventional material models. This leads to an increasing error in prediction of the flow behavior and therefore to an inaccurate prognosis of the forming behavior. To increase the accuracy of the prediction quality, the strain dependent Lankford coefficient should be respected, because the R-value has a direct effect on the contour of the associated flow rule. Further, the investigated materials show a more or less extinct rate dependency of the yield stress. For this reason, the rate dependency of the Lankford coefficient during uniaxial tension is focused within this contribution. To quantify the influence of strain rate on the Lankford coefficient, tensile tests are performed for three commonly used materials, the aluminum alloy AA6016-T4, the advanced high strength steel DP800 and the deep drawing steel DC06 at three different strain rates. The strain measurement is carried out by an optical strain measurement system. An evolution of the Lankford coefficient was observed for all investigated materials. Also, an influence of the deformation velocity on the anisotropy could be detected.

Nature of the Interstitials in Titanium Dioxide and Their Impact on Transmission Coefficient: Ab Initio Calculations

Directory of Open Access Journals (Sweden)

Lei Li

2015-01-01

Full Text Available The ab initio calculations about the properties of the interstitials doping in the rutile TiO2 and their impact on the transport coefficients are reported. As the doping of the Zr or Ti interstitials in the TiO2, the lattice Ti4+ ions acquire the excess electrons so reduced to the Ti3+ or Ti2+ ions. However, the Cu interstitials could not lose enough electrons to reduce the lattice Ti4+ ions. Furthermore, the Ti or Cu interstitials in the ZrO2 also are unable to promote the lattice Zr4+ ions to form the lattice Zr3+ or Zr2+ ions. The high transport coefficients are observed in the defected TiO2 with the Ti or Zr interstitials as the high concentration of the Ti3+ or Ti2+ ions. So, the Zr interstitials are the favorable choice for the extra-doping to improve the transport properties in the TiO2-based resistive random access memory.

H-Abstraction by OH from Large Branched Alkanes: Overall Rate Measurements and Site-Specific Tertiary Rate Calculations

KAUST Repository

Liu, Dapeng

2017-01-10

Reaction rate coefficients for the reaction of hydroxyl (OH) radicals with nine large branched alkanes (i.e., 2-methyl-3-ethyl-pentane, 2,3-dimethyl-pentane, 2,2,3-trimethylbutane, 2,2,3-trimethyl-pentane, 2,3,4-trimethyl-pentane, 3-ethyl-pentane, 2,2,3,4-tetramethyl-pentane, 2,2-dimethyl-3-ethyl-pentane, and 2,4-dimethyl-3-ethyl-pentane) are measured at high temperatures (900-1300 K) using a shock tube and narrow-line-width OH absorption diagnostic in the UV region. In addition, room-temperature measurements of six out of these nine rate coefficients are performed in a photolysis cell using high repetition laser-induced fluorescence of OH radicals. Our experimental results are combined with previous literature measurements to obtain three-parameter Arrhenius expressions valid over a wide temperature range (300-1300 K). The rate coefficients are analyzed using the next-nearest-neighbor (N-N-N) methodology to derive nine tertiary (T003, T012, T013, T022, T023, T111, T112, T113, and T122) site-specific rate coefficients for the abstraction of H atoms by OH radicals from branched alkanes. Derived Arrhenius expressions, valid over 950-1300 K, are given as (the subscripts denote the number of carbon atoms connected to the next-nearest-neighbor carbon): T003 = 1.80 × 10-10 exp(-2971 K/T) cm3 molecule-1 s-1; T012 = 9.36 × 10-11 exp(-3024 K/T) cm3 molecule-1 s-1; T013 = 4.40 × 10-10 exp(-4162 K/T) cm3 molecule-1 s-1; T022 = 1.47 × 10-10 exp(-3587 K/T) cm3 molecule-1 s-1; T023 = 6.06 × 10-11 exp(-3010 K/T) cm3 molecule-1 s-1; T111 = 3.98 × 10-11 exp(-1617 K/T) cm3 molecule-1 s-1; T112 = 9.08 × 10-12 exp(-3661 K/T) cm3 molecule-1 s-1; T113 = 6.74 × 10-9 exp(-7547 K/T) cm3 molecule-1 s-1; T122 = 3.47 × 10-11 exp(-1802 K/T) cm3 molecule-1 s-1.

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

International Nuclear Information System (INIS)

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

2009-01-01

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

Laboratory Studies of Low Temperature Rate Coefficients: The Atmospheric Chemistry of the Outer Planets and Titan

Science.gov (United States)

Bogan, Denis

1999-01-01

Laboratory measurements have been carried out to determine low temperature chemical rate coefficients of ethynyl radical (C2H) for the atmospheres of the outer planets and their satellites. This effort is directly related to the Cassini mission which will explore Saturn and Titan. A laser-based photolysis/infrared laser probe setup was used to measure the temperature dependence of kinetic rate coefficients from approx. equal to 150 to 350 K for C2H radicals with H2, C2H2, CH4, CD4, C2H4, C2H6, C3H8, n-C4H10, i-C4H10, neo-C5H12, C3H4 (methylacetylene and allene), HCN, and CH3CN. The results revealed discrepancies of an order of magnitude or more compared with the low temperature rate coefficients used in present models. A new Laval nozzle, low Mach number supersonic expansion kinetics apparatus has been constructed, resulting in the first measurements of neutral C2H radical kinetics at 90 K and permitting studies on condensable gases with insufficient vapor pressure at low temperatures. New studies of C 2H with acetylene have been completed.

Absolute and relative-rate measurement of the rate coefficient for reaction of perfluoro ethyl vinyl ether (C2F5OCF[double bond, length as m-dash]CF2) with OH.

Science.gov (United States)

Srinivasulu, G; Bunkan, A J C; Amedro, D; Crowley, J N

2018-01-31

The rate coefficient (k 1 ) for the reaction of OH radicals with perfluoro ethyl vinyl ether (PEVE, C 2 F 5 OCF[double bond, length as m-dash]CF 2 ) has been measured as a function of temperature (T = 207-300 K) using the technique of pulsed laser photolysis with detection of OH by laser-induced fluorescence (PLP-LIF) at pressures of 50 or 100 Torr N 2 bath gas. In addition, the rate coefficient was measured at 298 K and in one atmosphere of air by the relative-rate technique with loss of PEVE and reference reactant monitored in situ by IR absorption spectroscopy. The rate coefficient has a negative temperature dependence which can be parameterized as: k 1 (T) = 6.0 × 10 -13  exp[(480 ± 38/T)] cm 3 molecule -1 s -1 and a room temperature value of k 1 (298 K) = (3.0 ± 0.3) × 10 -12 cm 3 molecule -1 s -1 . Highly accurate rate coefficients from the PLP-LIF experiments were achieved by optical on-line measurements of PEVE and by performing the measurements at two different apparatuses. The large rate coefficient and the temperature dependence indicate that the reaction proceeds via OH addition to the C[double bond, length as m-dash]C double bond, the high pressure limit already being reached at 50 Torr N 2 . Based on the rate coefficient and average OH levels, the atmospheric lifetime of PEVE was estimated to be a few days.

Vibrationally resolved rate coefficients and branching fractions in the dissociative recombination of O2+

NARCIS (Netherlands)

Petrignani, A.; Zande, W.J. van der; Cosby, P.C.; Hellberg, F.; Thomas, R.; Larsson, M.

2005-01-01

We have studied the dissociative recombination of the first three vibrational levels of O-2(+) in its electronic ground X (2)Pi(g) state. Absolute rate coefficients, cross sections, quantum yields and branching fractions have been determined in a merged-beam experiment in the heavy-ion storage ring,

A variational centroid density procedure for the calculation of transmission coefficients for asymmetric barriers at low temperature

International Nuclear Information System (INIS)

Messina, M.; Schenter, G.K.; Garrett, B.C.

1995-01-01

The low temperature behavior of the centroid density method of Voth, Chandler, and Miller (VCM) [J. Chem. Phys. 91, 7749 (1989)] is investigated for tunneling through a one-dimensional barrier. We find that the bottleneck for a quantum activated process as defined by VCM does not correspond to the classical bottleneck for the case of an asymmetric barrier. If the centroid density is constrained to be at the classical bottleneck for an asymmetric barrier, the centroid density method can give transmission coefficients that are too large by as much as five orders of magnitude. We follow a variational procedure, as suggested by VCM, whereby the best transmission coefficient is found by varying the position of the centroid until the minimum value for this transmission coefficient is obtained. This is a procedure that is readily generalizable to multidimensional systems. We present calculations on several test systems which show that this variational procedure greatly enhances the accuracy of the centroid density method compared to when the centroid is constrained to be at the barrier top. Furthermore, the relation of this procedure to the low temperature periodic orbit or ''instanton'' approach is discussed. copyright 1995 American Institute of Physics

Rotational cross sections and rate coefficients of aluminium monoxide AlO(X2Σ+) induced by its collision with He(1 S) at low temperature

Science.gov (United States)

Tchakoua, Théophile; Nkot Nkot, Pierre René; Fifen, Jean Jules; Nsangou, Mama; Motapon, Ousmanou

2018-06-01

We present the first potential energy surface (PES) for the AlO(X2Σ+)-He(1 S) van der Waals complex. This PES has been calculated at the RCCSD(T) level of theory. The mixed Gaussian/Exponential Extrapolation Scheme of complete basis set [CBS(D,T,Q)] was employed. The PES was fitted using global analytical method. This fitted PES was used subsequently in the close-coupling approach for the computation of the state-to-state collisional excitation cross sections of the fine-structure levels of the AlO-He complex. Collision energies were taken up to 2500 cm-1 and they yield after thermal averaging, state-to-state rate coefficients up to 300 K. The propensity rules between the lowest fine-structure levels were studied. These rules show, on one hand, a strong propensity in favour of odd ΔN transitions, and on the other hand, that cross sections and collisional rate coefficients for Δj = ΔN transitions are larger than those for Δj ≠ ΔN transitions.

Rapid radiological characterization method based on the use of dose coefficients

International Nuclear Information System (INIS)

Dulama, C.; Toma, Al.; Dobrin, R.; Valeca, M.

2010-01-01

Intervention actions in case of radiological emergencies and exploratory radiological surveys require rapid methods for the evaluation of the range and extent of contamination. When simple and homogeneous radionuclide composition characterize the radioactive contamination, surrogate measurements can be used to reduce the costs implied by laboratory analyses and to speed-up the process of decision support. A dose-rate measurement-based methodology can be used in conjunction with adequate dose coefficients to assess radionuclide inventories and to calculate dose projections for various intervention scenarios. The paper presents the results obtained for dose coefficients in some particular exposure geometries and the methodology used for deriving dose rate guidelines from activity concentration upper levels specified as contamination limits. All calculations were performed by using the commercial software MicroShield from Grove Software Inc. A test case was selected as to meet the conditions from EPA Federal Guidance Report no. 12 (FGR12) concerning the evaluation of dose coefficients for external exposure from contaminated soil and the obtained results were compared to values given in the referred document. The geometries considered as test cases are: contaminated ground surface; - infinite extended homogeneous surface contamination and soil contaminated to a depth of 15 cm. As shown by the results, the values agree within 50% relative difference for most of the cases. The greatest discrepancies were observed for depth contamination simulation and in the case of radionuclides with complicated gamma emission and this is due to the different approach from MicroShield and FGR12. A case study is presented for validation of the methodology, where both dose rate measurements and laboratory analyses were performed on an extended quasi-homogeneous NORM contamination. The dose rate estimations obtained by applying the dose coefficients to the radionuclide concentrations

A method to compare calculated and experimental 14 MeV neutron attenuation coefficient and to determine the total removal cross-section

International Nuclear Information System (INIS)

Elay, A.G.

1978-01-01

A method to compare calculated and experimental neutron attenuation coefficients (chi) when samples are o, different geometries but the same material is proposed. The best Σ (total removal cross section) is determined by using the fact that the logarithm of the attenuation coefficient varies linearly with respect to Σ i.e. lg chi = + asub(s) Σ, where asub(s) is a parameter that characterises all the geometrical experimental conditions of the neutron source, the sample and the relative source-to-sample geometry. In order to increase the precision, samples of different geometries but the same material were used. Values of chi are determined experimentally and asub(s) calculated for these geometries. The graph of lg chi as a function of asub(s) together with a simple fit to a straight line is sufficient to determine Σ (the slope of the line). (T.G.)

Accurate quantum calculations of the reaction rates for H/D+ CH4

NARCIS (Netherlands)

Harrevelt, R. van; Nyman, G.; Manthe, U.

2007-01-01

In previous work [T. Wu, H. J. Werner, and U. Manthe, Science 306, 2227 (2004)], accurate quantum reaction rate calculations of the rate constant for the H+CH4 -> CH3+H-2 reaction have been presented. Both the electronic structure calculations and the nuclear dynamics calculations are converged with

Large scale steam flow test: Pressure drop data and calculated pressure loss coefficients

International Nuclear Information System (INIS)

Meadows, J.B.; Spears, J.R.; Feder, A.R.; Moore, B.P.; Young, C.E.

1993-12-01

This report presents the result of large scale steam flow testing, 3 million to 7 million lbs/hr., conducted at approximate steam qualities of 25, 45, 70 and 100 percent (dry, saturated). It is concluded from the test data that reasonable estimates of piping component pressure loss coefficients for single phase flow in complex piping geometries can be calculated using available engineering literature. This includes the effects of nearby upstream and downstream components, compressibility, and internal obstructions, such as splitters, and ladder rungs on individual piping components. Despite expected uncertainties in the data resulting from the complexity of the piping geometry and two-phase flow, the test data support the conclusion that the predicted dry steam K-factors are accurate and provide useful insight into the effect of entrained liquid on the flow resistance. The K-factors calculated from the wet steam test data were compared to two-phase K-factors based on the Martinelli-Nelson pressure drop correlations. This comparison supports the concept of a two-phase multiplier for estimating the resistance of piping with liquid entrained into the flow. The test data in general appears to be reasonably consistent with the shape of a curve based on the Martinelli-Nelson correlation over the tested range of steam quality

Transport Coefficients from Large Deviation Functions

Directory of Open Access Journals (Sweden)

Chloe Ya Gao

2017-10-01

Full Text Available We describe a method for computing transport coefficients from the direct evaluation of large deviation functions. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which are scaled cumulant generating functions analogous to the free energies. A diffusion Monte Carlo algorithm is used to evaluate the large deviation functions, from which arbitrary transport coefficients are derivable. We find significant statistical improvement over traditional Green–Kubo based calculations. The systematic and statistical errors of this method are analyzed in the context of specific transport coefficient calculations, including the shear viscosity, interfacial friction coefficient, and thermal conductivity.

Transport Coefficients from Large Deviation Functions

Science.gov (United States)

Gao, Chloe; Limmer, David

2017-10-01

We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which is a scaled cumulant generating function analogous to the free energy. A diffusion Monte Carlo algorithm is used to evaluate the large deviation functions, from which arbitrary transport coefficients are derivable. We find significant statistical improvement over traditional Green-Kubo based calculations. The systematic and statistical errors of this method are analyzed in the context of specific transport coefficient calculations, including the shear viscosity, interfacial friction coefficient, and thermal conductivity.

The calculation of coolant leak rate through the cracks using RELAP5 code

International Nuclear Information System (INIS)

Krungeleviciute, V.; Kaliatka, A.

2001-01-01

For reason to choose method of leak detection first of all it is necessary to perform evaluating thermal-hydraulic calculations. These calculations allow to determine flow rate of discharged coolant. For coolant leak rate calculations through possible cracks in Ignalina NPP pipes SQUIRT and RELAP5 thermal-hydraulic codes were used. SQUIRT is well known as computer program that predicts the leakage for cracked pipes in NPP. As this code calculates only water (at subcooled or saturated conditions) leak rate, RELAP5 code model, that calculates water and steam leak rate, was created. For model validation comparison of SQUIRT, RELAP5 and experimental results was performed. Analysis shows RELAP5 code model suitability for calculations of leak through through-wall cracks in pipes. (author)

Ab initio calculation of intermolecular potentials for dimer Cl_2-Cl_2 and prediction of second virial coefficients

International Nuclear Information System (INIS)

Nguyen Thanh Duoc; Nguyen Thi Ai Nhung; Tran Duong; Pham Van Tat

2015-01-01

The results presented in this paper are the ab initio intermolecular potentials and the second virial coefficient, B_2 (T) of the dimer Cl_2-Cl_2. These ab initio potentials were proposed by the quantum chemical calculations at high level of theory CCSD(T) with basis sets of Dunning valence correlation-consistent aug-cc-pVmZ (m = 2, 3); these results were extrapolated to complete basis set limit aug-cc-pV23Z. The ab initio energies of complete basis set limit aug-cc-pV23Z resulted from the exponential extrapolation were used to construct the 5-site pair potential functions. The second virial coefficients for this dimer were predicted from those with four-dimensional integration. The second virial coefficients were also corrected to first-order quantum effects. The results turn out to be in good agreement with experimental data, if available, or with those from empirical correlation. The quality of ab initio 5-site potentials proved the reliability for prediction of molecular thermodynamic properties. (author)

Diffusion coefficient of three-dimensional Yukawa liquids

International Nuclear Information System (INIS)

Dzhumagulova, K. N.; Ramazanov, T. S.; Masheeva, R. U.

2013-01-01

The purpose of this work is an investigation of the diffusion coefficient of the dust component in complex plasma. The computer simulation of the Yukawa liquids was made on the basis of the Langevin equation, which takes into account the influence of buffer plasma on the dust particles dynamics. The Green–Kubo relation was used to calculate the diffusion coefficient. Calculations of the diffusion coefficient for a wide range of the system parameters were performed. Using obtained numerical data, we constructed the interpolation formula for the diffusion coefficient. We also show that the interpolation formula correctly describes experimental data obtained under microgravity conditions

A subtle calculation method for nanoparticle’s molar extinction coefficient: The gift from discrete protein-nanoparticle system on agarose gel electrophoresis

Science.gov (United States)

Zhong, Ruibo; Yuan, Ming; Gao, Haiyang; Bai, Zhijun; Guo, Jun; Zhao, Xinmin; Zhang, Feng

2016-03-01

Discrete biomolecule-nanoparticle (NP) conjugates play paramount roles in nanofabrication, in which the key is to get the precise molar extinction coefficient of NPs. By making best use of the gift from a specific separation phenomenon of agarose gel electrophoresis (GE), amphiphilic polymer coated NP with exact number of bovine serum albumin (BSA) proteins can be extracted and further experimentally employed to precisely calculate the molar extinction coefficient of the NPs. This method could further benefit the evaluation and extraction of any other dual-component NP-containing bio-conjugates.

Establishment of detailed eye model of adult chinese male and dose conversion coefficients calculation under neutron exposure

International Nuclear Information System (INIS)

Zhu, Hongyu; Qiu, Rui; Ren, Li; Zhang, Hui; Li, Junli; Wu, Zhen; Li, Chunyan

2017-01-01

The human eye lens is sensitive to radiation. ICRP-118 publication recommended a reduction of the occupational annual equivalent dose limit from 150 to 20 mSv, averaged over defined periods of 5 y. Therefore, it is very important to build a detailed eye model for the accurate dose assessment and radiation risk evaluation of eye lens. In this work, a detailed eye model was build based on the characteristic anatomic parameters of the Chinese adult male. This eye model includes seven main structures, which are scleral, choroid, lens, iris, cornea, vitreous body and aqueous humor. The lens was divided into sensitive volume and insensitive volume based on different cell populations. The detailed eye model was incorporated into the converted polygon-mesh version of the Chinese reference adult male whole-body surface model. After the incorporation, dose conversion coefficients for the eye lens were calculated for neutron exposure at AP, PA and LAT geometries with Geant4, the neutron energies were from 0.001 eV to 10 MeV. The calculated lens dose coefficients were compared with those of ICRP-116 publication. Significant differences up to 97.47% were found at PA geometry. This could mainly be attributed to the different geometry characteristic of eye model and parameters of head in different phantom between the present work and ICRP-116 publication. (authors)

Seeley-Gilkey coefficients for fourth-order operators on Riemannian manifold

International Nuclear Information System (INIS)

Gusynin, V.P.

1990-01-01

The covariant pseudodifferential-operator method of Widom is developed for computing the coefficients in the heat kernel expansion. It allows one to calculate Seeley-Gilkey coefficients for both minimal and nonminimal differential operators acting on a vector bundle over a riemannian manifold. The coefficients for the fourth-order minimal operators in arbitrary dimensions of space are calculated. In contrast to the second-order operators the coefficients for the fourth-order (and higher) operators turn out to be essentially dependent on the space dimension. The algorithmic character of the method allows one to calculate the coefficients by computer using an analytical calculation system. The method also permits a simple generalization to manifolds with torsion and supermanifolds. (orig.)

Determination of fluence-to-dose conversion coefficients by means of artificial neural networks

International Nuclear Information System (INIS)

Soto B, T. G.; Rivera P, E.; De Leon M, H. A.; Hernandez D, V. M.; Vega C, H. R.; Gallego, E.; Lorente, A.

2012-10-01

In this paper is presented an Artificial Neural Network (Ann) that has been designed, trained and validated to determinate the effective dose e, ambient dose equivalent h(10) and personal dose equivalent hp(10,θ) fluence-to-dose conversion coefficients at different positions, having as only input data 7 count rates obtained with a Bonner Sphere Spectrometer (Bss) system. A set of 211 neutron spectra and the fluence-to-dose conversion coefficients published by the International Atomic Energy Agency were used to train and validate the Ann. This set was divided into 2 subsets, one of 181 elements to train the Ann and the remaining 30 to validate it. The Ann was trained using Bss count rates as input data and the fluence-to-dose conversion coefficients as output data. The network was validated and tested with the set of 30 elements that were not used during the training process. Good results were obtained proving that Ann are a good choice for calculating the fluence-to-dose conversion coefficients having as only data the count rates obtained with a Bss. (Author)

Determination of fluence-to-dose conversion coefficients by means of artificial neural networks

Energy Technology Data Exchange (ETDEWEB)

Soto B, T. G.; Rivera P, E.; De Leon M, H. A.; Hernandez D, V. M.; Vega C, H. R. [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Cipres No. 10, Fracc. La Penuela, 98068 Zacatecas (Mexico); Gallego, E.; Lorente, A., E-mail: tzinnia.soto@gmail.com [Universidad Politecnica de Madrid, Departamento de Ingenieria Nuclear, Jose Gutierrez Abascal No. 2, 28006 Madrid (Spain)

2012-10-15

In this paper is presented an Artificial Neural Network (Ann) that has been designed, trained and validated to determinate the effective dose e, ambient dose equivalent h(10) and personal dose equivalent hp(10,{theta}) fluence-to-dose conversion coefficients at different positions, having as only input data 7 count rates obtained with a Bonner Sphere Spectrometer (Bss) system. A set of 211 neutron spectra and the fluence-to-dose conversion coefficients published by the International Atomic Energy Agency were used to train and validate the Ann. This set was divided into 2 subsets, one of 181 elements to train the Ann and the remaining 30 to validate it. The Ann was trained using Bss count rates as input data and the fluence-to-dose conversion coefficients as output data. The network was validated and tested with the set of 30 elements that were not used during the training process. Good results were obtained proving that Ann are a good choice for calculating the fluence-to-dose conversion coefficients having as only data the count rates obtained with a Bss. (Author)

Implementation of Online Promethee Method for Poor Family Change Rate Calculation

Directory of Open Access Journals (Sweden)

Lukito Aji Dhady

2018-01-01

Full Text Available This research has been done online calculation of the rate of poor family change rate by using Preference Ranking Method of Organization Of Enrichment Evaluation (PROMETHEE .This system is very useful to monitor poverty in a region as well as for administrative services related to poverty rate. The system consists of computer clients and servers connected via the internet network. Poor family residence data obtained from the government. In addition, survey data are inputted through the client computer in each administrative village and also 23 criteria of input in accordance with the established government. The PROMETHEE method is used to evaluate the value of poverty and its weight is used to determine poverty status. PROMETHEE output can also be used to rank the poverty of the registered population of the server based on the netflow value. The poverty rate is calculated based on the current poverty rate compared to the previous poverty rate. The rate results can be viewed online and real time on the server through numbers and graphs. From the test results can be seen that the system can classify poverty status, calculate the poverty rate change rate and can determine the value and poverty ranking of each population.

Implementation of Online Promethee Method for Poor Family Change Rate Calculation

Science.gov (United States)

Aji, Dhady Lukito; Suryono; Widodo, Catur Edi

2018-02-01

This research has been done online calculation of the rate of poor family change rate by using Preference Ranking Method of Organization Of Enrichment Evaluation (PROMETHEE) .This system is very useful to monitor poverty in a region as well as for administrative services related to poverty rate. The system consists of computer clients and servers connected via the internet network. Poor family residence data obtained from the government. In addition, survey data are inputted through the client computer in each administrative village and also 23 criteria of input in accordance with the established government. The PROMETHEE method is used to evaluate the value of poverty and its weight is used to determine poverty status. PROMETHEE output can also be used to rank the poverty of the registered population of the server based on the netflow value. The poverty rate is calculated based on the current poverty rate compared to the previous poverty rate. The rate results can be viewed online and real time on the server through numbers and graphs. From the test results can be seen that the system can classify poverty status, calculate the poverty rate change rate and can determine the value and poverty ranking of each population.

RCS Leak Rate Calculation with High Order Least Squares Method

International Nuclear Information System (INIS)

Lee, Jeong Hun; Kang, Young Kyu; Kim, Yang Ki

2010-01-01

As a part of action items for Application of Leak before Break(LBB), RCS Leak Rate Calculation Program is upgraded in Kori unit 3 and 4. For real time monitoring of operators, periodic calculation is needed and corresponding noise reduction scheme is used. This kind of study was issued in Korea, so there have upgraded and used real time RCS Leak Rate Calculation Program in UCN unit 3 and 4 and YGN unit 1 and 2. For reduction of the noise in signals, Linear Regression Method was used in those programs. Linear Regression Method is powerful method for noise reduction. But the system is not static with some alternative flow paths and this makes mixed trend patterns of input signal values. In this condition, the trend of signal and average of Linear Regression are not entirely same pattern. In this study, high order Least squares Method is used to follow the trend of signal and the order of calculation is rearranged. The result of calculation makes reasonable trend and the procedure is physically consistence

Research on friction coefficient of nuclear Reactor Vessel Internals Hold Down Spring: Stress coefficient test analysis method

International Nuclear Information System (INIS)

Linjun, Xie; Guohong, Xue; Ming, Zhang

2016-01-01

Graphical abstract: HDS stress coefficient test apparatus. - Highlights: • This paper performs mathematic deduction to the physical model of Hold Down Spring (HDS), establishes a mathematic model of axial load P and stress, stress coefficient and friction coefficient and designs a set of test apparatuses for simulating the pretightening process of the HDS for the first time according to a model similarity criterion. • The mathematical relation between the load and the strain is obtained about the HDS, and the mathematical model of the stress coefficient and the friction coefficient is established. So, a set of test apparatuses for obtaining the stress coefficient is designed according to the model scaling criterion and the friction coefficient of the K1000 HDS is calculated to be 0.336 through the obtained stress coefficient. • The relation curve between the theoretical load and the friction coefficient is obtained through analysis and indicates that the change of the friction coefficient f would influence the pretightening load under the condition of designed stress. The necessary pretightening load in the design process is calculated to be 5469 kN according to the obtained friction coefficient. Therefore, the friction coefficient and the pretightening load under the design conditions can provide accurate pretightening data for the analysis and design of the reactor HDS according to the operations. - Abstract: This paper performs mathematic deduction to the physical model of Hold Down Spring (HDS), establishes a mathematic model of axial load P and stress, stress coefficient and friction coefficient and designs a set of test apparatuses for simulating the pretightening process of the HDS for the first time according to a model similarity criterion. By carrying out tests and researches through a stress testing technique, P–σ curves in loading and unloading processes of the HDS are obtained and the stress coefficient k f of the HDS is obtained. So, the

Research on friction coefficient of nuclear Reactor Vessel Internals Hold Down Spring: Stress coefficient test analysis method

Energy Technology Data Exchange (ETDEWEB)

Linjun, Xie, E-mail: linjunx@zjut.edu.cn [College of Mechanical Engineering, Zhejiang University of Technology, Hangzhou 310014 (China); Guohong, Xue; Ming, Zhang [Shanghai Nuclear Engineering Research & Design Institute, Shanghai 200233 (China)

2016-08-01

Graphical abstract: HDS stress coefficient test apparatus. - Highlights: • This paper performs mathematic deduction to the physical model of Hold Down Spring (HDS), establishes a mathematic model of axial load P and stress, stress coefficient and friction coefficient and designs a set of test apparatuses for simulating the pretightening process of the HDS for the first time according to a model similarity criterion. • The mathematical relation between the load and the strain is obtained about the HDS, and the mathematical model of the stress coefficient and the friction coefficient is established. So, a set of test apparatuses for obtaining the stress coefficient is designed according to the model scaling criterion and the friction coefficient of the K1000 HDS is calculated to be 0.336 through the obtained stress coefficient. • The relation curve between the theoretical load and the friction coefficient is obtained through analysis and indicates that the change of the friction coefficient f would influence the pretightening load under the condition of designed stress. The necessary pretightening load in the design process is calculated to be 5469 kN according to the obtained friction coefficient. Therefore, the friction coefficient and the pretightening load under the design conditions can provide accurate pretightening data for the analysis and design of the reactor HDS according to the operations. - Abstract: This paper performs mathematic deduction to the physical model of Hold Down Spring (HDS), establishes a mathematic model of axial load P and stress, stress coefficient and friction coefficient and designs a set of test apparatuses for simulating the pretightening process of the HDS for the first time according to a model similarity criterion. By carrying out tests and researches through a stress testing technique, P–σ curves in loading and unloading processes of the HDS are obtained and the stress coefficient k{sub f} of the HDS is obtained. So, the

Measuring device for the temperature coefficient of reactor moderators

International Nuclear Information System (INIS)

Nakano, Yuzo.

1987-01-01

Purpose: To rapidly determine by automatic calculation the temperature coefficient for moderators which has been determined so far by a log of manual processings. Constitution: Each of signals from a control rod position indicator, a reactor reactivity, instrument and moderator temperature meter are inputted, and each of the signals and designed valued for the doppler temperature coefficients are stored. Recurling calculation is conducted based on the reactivity and the moderator temperature at an interval where the temperature changes of the moderators are equalized at an identical control rod position, to determine isothermic coefficient. Then, the temperature coefficient for moderator are calculated from the isothermic coefficient and the doppler temperature coefficient. The relationship between the reactivity and the moderator temperature is plotted on a X-Y recorder. The stored signals and the calculated temperature coefficient for moderators are sequentially displayed and the results are printed out when the measurement is completed. According to the present device, since the real time processing is conducted, the processing time can be shortened remarkably. Accordingly, it is possible to save the man power for the test of the nuclear reactor and improve the reactor operation performance. (Kamimura, M.)

Relativistic neoclassical transport coefficients with momentum correction

International Nuclear Information System (INIS)

Marushchenko, I.; Azarenkov, N.A.

2016-01-01

The parallel momentum correction technique is generalized for relativistic approach. It is required for proper calculation of the parallel neoclassical flows and, in particular, for the bootstrap current at fusion temperatures. It is shown that the obtained system of linear algebraic equations for parallel fluxes can be solved directly without calculation of the distribution function if the relativistic mono-energetic transport coefficients are already known. The first relativistic correction terms for Braginskii matrix coefficients are calculated.

Methods for calculating dose conversion coefficients for terrestrial and aquatic biota

International Nuclear Information System (INIS)

Ulanovsky, A.; Proehl, G.; Gomez-Ros, J.M.

2008-01-01

Plants and animals may be exposed to ionizing radiation from radionuclides in the environment. This paper describes the underlying data and assumptions to assess doses to biota due to internal and external exposure for a wide range of masses and shapes living in various habitats. A dosimetric module is implemented which is a user-friendly and flexible possibility to assess dose conversion coefficients for aquatic and terrestrial biota. The dose conversion coefficients have been derived for internal and various external exposure scenarios. The dosimetric model is linked to radionuclide decay and emission database, compatible with the ICRP Publication 38, thus providing a capability to compute dose conversion coefficients for any nuclide from the database and its daughter nuclides. The dosimetric module has been integrated into the ERICA Tool, but it can also be used as a stand-alone version

Virial Coefficients for the Liquid Argon

Science.gov (United States)

Korth, Micheal; Kim, Saesun

2014-03-01

We begin with a geometric model of hard colliding spheres and calculate probability densities in an iterative sequence of calculations that lead to the pair correlation function. The model is based on a kinetic theory approach developed by Shinomoto, to which we added an interatomic potential for argon based on the model from Aziz. From values of the pair correlation function at various values of density, we were able to find viral coefficients of liquid argon. The low order coefficients are in good agreement with theoretical hard sphere coefficients, but appropriate data for argon to which these results might be compared is difficult to find.

Relative measurement of the excitation rate coefficients of the FeXI ion

International Nuclear Information System (INIS)

Marotta, A.

1982-01-01

The collision rate coefficients for the iron atoms are measured through the hot plasma obtainment. The physical model used in this determination is the crown stationary model which consider that the excitation by electronic collisions is balanced by the spontaneous emission. This work was realized in a 15Kj theta pinch device, of high pulse reproductibility. The iron-pentacarbonyl [Fe(Co) 5 ] was used as the impurity source of a hydrogen gas. The temperature and density were determined by the scattering light analysis of a rubi laser using the Thomson scattering. (L.C.) [pt

Relativistic QRPA calculation of β-decay rates of r-process nuclei

International Nuclear Information System (INIS)

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

2009-01-01

The rapid neutron-capture process (r-process) is responsible for the creation of many nuclei heavier than iron. To describe the r-process, precise data is needed on a large number of neutron-rich nuclei, most of which are not experimentally reachable. One crucial parameter in modeling the nucleosynthesis are the half-lives of the nuclei through which the r-process runs. Therefore, it is of great importance to develop a reliable predictive model which can be applied to the decay of exotic nuclei. A fully self-consistent calculation of β-decay rates is presented, based on a microscopic theoretical framework. Nuclear ground state is determined using the Relativistic Hartree-Bogoliubov (RHB) model with density-dependent meson-nucleon coupling constants. Momentum dependent terms are also included to improve the density of single-particle states around the Fermi level via an increase of the effective nucleon mass [1]. Transition rates are calculated within the proton-neutron relativistic quasiparticle RPA using the same interaction that was used in the RHB equations. In this way no additional parameters are introduced in the RPA calculation. Weak interaction rates are calculated using the current-current formalism previously employed in the study of other astrophysically significant weak processes [2,3], which systematically includes the contributions of forbidden transitions. This theoretical framework will be utilized to study the contributions of forbidden transitions to the total decay rate in several mass regions. We will compare the calculated half-lives for several isotopic chains with previous calculations and experimental data and discuss possible improvements to the model.(author)

Calculation of gamma ray exposure rates from uranium ore bodies

International Nuclear Information System (INIS)

Thomson, J.E.; Wilson, O.J.

1980-02-01

The planning of operations associated with uranium mines often requires that estimates be made of the exposure rates from various ore bodies. A straight-forward method of calculating the exposure rate from an arbitrarily shaped body is presented. Parameters for the calculation are evaluated under the assumption of secular equilibrium of uranium with its daughters and that the uranium is uniformly distributed throughout an average soil mixture. The spectral distribution of the emitted gamma rays and the effect of air attenuation are discussed. Worked examples are given of typical situations encountered in uranium mines

Inverse method for determining radon diffusion coefficient and free radon production rate of fragmented uranium ore

International Nuclear Information System (INIS)

Ye, Yong-jun; Wang, Li-heng; Ding, De-xin; Zhao, Ya-li; Fan, Nan-bin

2014-01-01

The radon diffusion coefficient and the free radon production rate are important parameters for describing radon migration in the fragmented uranium ore. In order to determine the two parameters, the pure diffusion migration equation for radon was firstly established and its analytic solution with the two parameters to be determined was derived. Then, a self manufactured experimental column was used to simulate the pure diffusion of the radon, the improved scintillation cell method was used to measure the pore radon concentrations at different depths of the column loaded with the fragmented uranium ore, and the nonlinear least square algorithm was used to inversely determine the radon diffusion coefficient and the free radon production rate. Finally, the solution with the two inversely determined parameters was used to predict the pore radon concentrations at some depths of the column, and the predicted results were compared with the measured results. The results show that the predicted results are in good agreement with the measured results and the numerical inverse method is applicable to the determination of the radon diffusion coefficient and the free radon production rate for the fragmented uranium ore. - Highlights: • Inverse method for determining two transport parameters of radon is proposed. • A self-made experimental apparatus is used to simulate radon diffusion process. • Sampling volume and position for measuring radon concentration are optimized. • The inverse results of an experimental sample are verified

Audit Calculations of LBLOCA for Ulchin Unit 1 and 2 Power Up rate

Energy Technology Data Exchange (ETDEWEB)

Kang, Donggu; Huh, Byunggil; Yoo, Seunghunl; Yang, Chaeyong; Seul, Kwangwon [Korea Institute of Nuclear Safety, Daejeon (Korea, Republic of)

2013-05-15

The KINS-Realistic Evaluation Model (KINS-REM) was developed for the independent audit calculation in 1991, and the code accuracy and statistical method have been improved. To support the licensing review and to confirm the validity of licensee's calculation, regulatory auditing calculations have been also conducted. Currently, the modification of Ulchin 1 and 2 operating license for 4.5% power up rate is under review. In this study, the regulatory audit calculation for LBLOCA of Ulchin Unit 1 and 2 with 4.5% power up rate was performed by applying KINS-REM. In this study, the regulatory audit calculation for LBLOCA of Ulchin Unit 1 and 2 with 4.5% power up rate was performed by applying KINS-REM. It is confirmed that the analysis results of LBLOCA for Ulchin 1 and 2 power up rate meets the PCT acceptance criteria.

Analysis of internal conversion coefficients

International Nuclear Information System (INIS)

Coursol, N.; Gorozhankin, V.M.; Yakushev, E.A.; Briancon, C.; Vylov, Ts.

2000-01-01

An extensive database has been assembled that contains the three most widely used sets of calculated internal conversion coefficients (ICC): [Hager R.S., Seltzer E.C., 1968. Internal conversion tables. K-, L-, M-shell Conversion coefficients for Z=30 to Z=103, Nucl. Data Tables A4, 1-237; Band I.M., Trzhaskovskaya M.B., 1978. Tables of gamma-ray internal conversion coefficients for the K-, L- and M-shells, 10≤Z≤104, Special Report of Leningrad Nuclear Physics Institute; Roesel F., Fries H.M., Alder K., Pauli H.C., 1978. Internal conversion coefficients for all atomic shells, At. Data Nucl. Data Tables 21, 91-289] and also includes new Dirac-Fock calculations [Band I.M. and Trzhaskovskaya M.B., 1993. Internal conversion coefficients for low-energy nuclear transitions, At. Data Nucl. Data Tables 55, 43-61]. This database is linked to a computer program to plot ICCs and their combinations (sums and ratios) as a function of Z and energy, as well as relative deviations of ICC or their combinations for any pair of tabulated data. Examples of these analyses are presented for the K-shell and total ICCs of the gamma-ray standards [Hansen H.H., 1985. Evaluation of K-shell and total internal conversion coefficients for some selected nuclear transitions, Eur. Appl. Res. Rept. Nucl. Sci. Tech. 11.6 (4) 777-816] and for the K-shell and total ICCs of high multipolarity transitions (total, K-, L-, M-shells of E3 and M3 and K-shell of M4). Experimental data sets are also compared with the theoretical values of these specific calculations

ESTABLISHMENT OF DETAILED EYE MODEL OF ADULT CHINESE MALE AND DOSE CONVERSION COEFFICIENTS CALCULATION UNDER NEUTRON EXPOSURE.

Science.gov (United States)

Zhu, Hongyu; Qiu, Rui; Wu, Zhen; Ren, Li; Li, Chunyan; Zhang, Hui; Li, Junli

2017-12-01

The human eye lens is sensitive to radiation. ICRP-118 publication recommended a reduction of the occupational annual equivalent dose limit from 150 to 20 mSv, averaged over defined periods of 5 y. Therefore, it is very important to build a detailed eye model for the accurate dose assessment and radiation risk evaluation of eye lens. In this work, a detailed eye model was build based on the characteristic anatomic parameters of the Chinese adult male. This eye model includes seven main structures, which are scleral, choroid, lens, iris, cornea, vitreous body and aqueous humor. The lens was divided into sensitive volume and insensitive volume based on different cell populations. The detailed eye model was incorporated into the converted polygon-mesh version of the Chinese reference adult male whole-body surface model. After the incorporation, dose conversion coefficients for the eye lens were calculated for neutron exposure at AP, PA and LAT geometries with Geant4, the neutron energies were from 0.001 eV to 10 MeV. The calculated lens dose coefficients were compared with those of ICRP-116 publication. Significant differences up to 97.47% were found at PA geometry. This could mainly be attributed to the different geometry characteristic of eye model and parameters of head in different phantom between the present work and ICRP-116 publication. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Experiences with leak rate calculations methods for LBB application

Energy Technology Data Exchange (ETDEWEB)

Grebner, H.; Kastner, W.; Hoefler, A.; Maussner, G. [and others

1997-04-01

In this paper, three leak rate computer programs for the application of leak before break analysis are described and compared. The programs are compared to each other and to results of an HDR Reactor experiment and two real crack cases. The programs analyzed are PIPELEAK, FLORA, and PICEP. Generally, the different leak rate models are in agreement. To obtain reasonable agreement between measured and calculated leak rates, it was necessary to also use data from detailed crack investigations.

Experiences with leak rate calculations methods for LBB application

International Nuclear Information System (INIS)

Grebner, H.; Kastner, W.; Hoefler, A.; Maussner, G.

1997-01-01

In this paper, three leak rate computer programs for the application of leak before break analysis are described and compared. The programs are compared to each other and to results of an HDR Reactor experiment and two real crack cases. The programs analyzed are PIPELEAK, FLORA, and PICEP. Generally, the different leak rate models are in agreement. To obtain reasonable agreement between measured and calculated leak rates, it was necessary to also use data from detailed crack investigations

Dose Rate Calculations for Rotary Mode Core Sampling Exhauster

CERN Document Server

Foust, D J

2000-01-01

This document provides the calculated estimated dose rates for three external locations on the Rotary Mode Core Sampling (RMCS) exhauster HEPA filter housing, per the request of Characterization Field Engineering.

Dose Rate Calculations for Rotary Mode Core Sampling Exhauster

International Nuclear Information System (INIS)

FOUST, D.J.

2000-01-01

This document provides the calculated estimated dose rates for three external locations on the Rotary Mode Core Sampling (RMCS) exhauster HEPA filter housing, per the request of Characterization Field Engineering

Fluence to absorbed foetal dose conversion coefficients for photons in 50 keV-10 GeV calculated using RPI-P models

International Nuclear Information System (INIS)

Taranenko, V.; Xu, X.G.

2008-01-01

Radiation protection of pregnant females and the foetus against ionising radiation is of particular importance to radiation protection due to high foetal radiosensitivity. The only available set of foetal conversion coefficients for photons is based on stylised models of simplified anatomy. Using the RPI-P series of pregnant female and foetus models representing 3-, 6- and 9-month gestation, a set of new fluence to absorbed foetal dose conversion coefficients has been calculated. The RPI-P anatomical models were developed using novel 3D geometry modelling techniques. Organ masses were adjusted to agree within 1% with the ICRP reference data for a pregnant female. Monte Carlo dose calculations were carried out using the MCNPX and Penelope codes for external 50 keV-10 GeV photon beams of six standard configurations. The models were voxelised at 3-mm voxel resolution. Conversion coefficients were tabulated for the three gestational periods for the whole foetus and brain. Comparison with previously published data showed deviations up to 120% for the foetal doses at 50 keV. The discrepancy can be primarily ascribed to anatomical differences. Comparison with published data for five major mother organs is also provided for the 3-month model. Since the RPI-P models exhibit a high degree of anatomical realism, the reported dataset is recommended as a reference for radiation protection of the foetus against external photon exposure. (authors)

Rate maximum calculation of Dpa in CNA-II pressure vessel

International Nuclear Information System (INIS)

Mascitti, J. A

2012-01-01

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

Calculation of the gamma-dose rate from a continuously emitted plume

International Nuclear Information System (INIS)

Huebschmann, W.; Papadopoulos, D.

1975-06-01

A computer model is presented which calculates the long term gamma dose rate caused by the radioactive off-gas continuously emitted from a stack. The statistical distribution of the wind direction and velocity and of the stability categories is taken into account. The emitted activity, distributed in the atmosphere according to this statistics, is assumed to be concentrated at the mesh points of a three-dimensional grid. The grid spacing and the integration limits determine the accuracy as well as the computer time needed. When calculating the dose rate in a given wind direction, the contribution of the activity emitted into the neighbouring sectors is evaluated. This influence is demonstrated in the results, which are calculated with a error below 3% and compared to the dose rate distribution curves of the submersion model and the model developed by K.J. Vogt. (orig.) [de

Non-Markovian dynamics of quantum systems: decay rate, capture and pure states

International Nuclear Information System (INIS)

Kanokov, Z.; Palchikov, Yu.V.; Antonenko, N.V.; Adamian, G.G.; Kanokov, Z.; Adamian, G.G.; Scheid, W.

2004-01-01

Full text: With the exact numerical solution of the equation for the reduced density matrix we found a minor role of the time dependence of the friction and diffusion coefficients in the escape rate from a potential well [1]. Since the used friction and diffusion coefficients were self- consistently under certain approximations derived, they preserve the positivity of the density matrix at any time. The mixed diffusion coefficient leads to a decrease of the escape rate. Since the used value of quantum diffusion coefficient in momentum is larger than the one following from a 'classic' treatment, the obtained escape rate is close to the rate calculated with the 'classic' set of diffusion coefficients. If the regime of motion is close to the under damped case or the temperature is small, the quasi-stationary escape rate can increase with friction. This is explained by the larger role of the increasing diffusion in the decay process. The agreement of the escape rate obtained with the analytical expressions in comparison to numerically calculated data depends on the characteristics of the considered system. The agreement is better in the overdamped regime. However, for any regime the deviations are not larger than in the case of the classical Kramers formula. Therefore, the analytical expressions can be applied in a large range of parameters for the potential and diffusion coefficients. We demonstrated that the uncertainty function is related to the linear entropy. The diffusion coefficients supplying the purity of states were elaborated for the non-Markovian dynamics. The obtained dependences of the capture probability on the friction proves that the quantum nature of this process should be taken into consideration when one calculates the capture cross section in nucleus-nucleus collisions

Calculation of Friction Coefficient and Analysis of Fluid Flow in a Stepped Micro-Channel for Wide Range of Knudsen Number Using Lattice Boltzmann (MRT Method

Directory of Open Access Journals (Sweden)

Y. Bakhshan

2015-01-01

Full Text Available Micro scale gas flows has attracted significant research interest in the last two decades. In this research, the fluid flow of gases in the stepped micro-channel at a wide range of Knudsen number has been analyzed with using the Lattice Boltzmann (MRT method. In the model, a modified second-order slip boundary condition and a Bosanquet-type effective viscosity are used to consider the velocity slip at the boundaries and to cover the slip and transition regimes of flow and to gain an accurate simulation of rarefied gases. It includes the slip and transition regimes of flow. The flow specifications such as pressure loss, velocity profile, streamline and friction coefficient at different conditions have been presented. The results show good agreement with available experimental data. The calculation shows that the friction coefficient decreases with increasing the Knudsen number and stepping the micro-channel has an inverse effect on the friction coefficient. Furthermore, a new correlation is suggested for calculation of the friction coefficient in the stepped micro-channel as below: C_f Re  = 3.113+2.915/(1 +2 Kn+ 0.641 exp⁡(3.203/(1 + 2 Kn

Absorption coefficients of silicon: A theoretical treatment

Science.gov (United States)

Tsai, Chin-Yi

2018-05-01

A theoretical model with explicit formulas for calculating the optical absorption and gain coefficients of silicon is presented. It incorporates direct and indirect interband transitions and considers the effects of occupied/unoccupied carrier states. The indirect interband transition is calculated from the second-order time-independent perturbation theory of quantum mechanics by incorporating all eight possible routes of absorption or emission of photons and phonons. Absorption coefficients of silicon are calculated from these formulas. The agreements and discrepancies among the calculated results, the Rajkanan-Singh-Shewchun (RSS) formula, and Green's data are investigated and discussed. For example, the RSS formula tends to overestimate the contributions of indirect transitions for cases with high photon energy. The results show that the state occupied/unoccupied effect is almost negligible for silicon absorption coefficients up to the onset of the optical gain condition where the energy separation of Quasi-Femi levels between electrons and holes is larger than the band-gap energy. The usefulness of using the physics-based formulas, rather than semi-empirical fitting ones, for absorption coefficients in theoretical studies of photovoltaic devices is also discussed.

Scientific periodical publications rating's calculation and analysis

Directory of Open Access Journals (Sweden)

B. E. Nikitin

2017-01-01

Full Text Available The article considers the constructing problem of the food industry journals aggregate ratings. The streamlines of the seventeen magazines on four bibliometric indexes (SCIENCE INDEX, five-year impact factor RISC given the translated version without self-citations, h-index over 10 years and Herfindahl index, which are used in the scientific electronic library elibrary.ru was used as initial data. The statement of the problem refers to multi-criteria decision-making problems. Ranking the journals in these indexes are different from each other because bibliometric indicators account different aspects of the journals. The classical approach to thisproblems solution is based on generalized criterion building in the form of an additive convolution. However, this approach requires adherence to a number of regular conditions that may not always be performed when the practical problems solution. The reductionspossibility of the considered formulation in the form of multi-criteria decision-making tasks to the problem of collective choice. The aggregated ratings of the reporting journals are calculated by using the three social choice rules – Board procedure, Copeland procedures and Kemeny median heuristic procedures. On the basis of Spearman's rank correlation determined the quantitative evaluation of the degree of intimacy built in magazines. In particular, calculated on the basis of procedure, Board and Kemeny median aggregate ratings reporting in the logs coincided. The results showed that the constructed ordering of journals on the basis of social choice rules are in good agreement with the scientific electronic library (eLIBRARY bibliometric indicators.

Improved spectral absorption coefficient grouping strategy of wide band k-distribution model used for calculation of infrared remote sensing signal of hot exhaust systems

Science.gov (United States)

Hu, Haiyang; Wang, Qiang

2018-07-01

A new strategy for grouping spectral absorption coefficients, considering the influences of both temperature and species mole ratio inhomogeneities on correlated-k characteristics of the spectra of gas mixtures, has been deduced to match the calculation method of spectral overlap parameter used in multiscale multigroup wide band k-distribution model. By comparison with current spectral absorption coefficient grouping strategies, for which only the influence of temperature inhomogeneity on the correlated-k characteristics of spectra of single species was considered, the improvements in calculation accuracies resulting from the new grouping strategy were evaluated using a series of 0D cases in which radiance under 3-5-μm wave band emitted by hot combustion gas of hydrocarbon fuel was attenuated by atmosphere with quite different temperature and mole ratios of water vapor and carbon monoxide to carbon dioxide. Finally, evaluations are presented on the calculation of remote sensing thermal images of transonic hot jet exhausted from a chevron ejecting nozzle with solid wall cooling system.

Gaseous Nitrogen Orifice Mass Flow Calculator

Science.gov (United States)

Ritrivi, Charles

2013-01-01

The Gaseous Nitrogen (GN2) Orifice Mass Flow Calculator was used to determine Space Shuttle Orbiter Water Spray Boiler (WSB) GN2 high-pressure tank source depletion rates for various leak scenarios, and the ability of the GN2 consumables to support cooling of Auxiliary Power Unit (APU) lubrication during entry. The data was used to support flight rationale concerning loss of an orbiter APU/hydraulic system and mission work-arounds. The GN2 mass flow-rate calculator standardizes a method for rapid assessment of GN2 mass flow through various orifice sizes for various discharge coefficients, delta pressures, and temperatures. The calculator utilizes a 0.9-lb (0.4 kg) GN2 source regulated to 40 psia (.276 kPa). These parameters correspond to the Space Shuttle WSB GN2 Source and Water Tank Bellows, but can be changed in the spreadsheet to accommodate any system parameters. The calculator can be used to analyze a leak source, leak rate, gas consumables depletion time, and puncture diameter that simulates the measured GN2 system pressure drop.

Biased Brownian dynamics for rate constant calculation.

OpenAIRE

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

2000-01-01

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

Temporal correlation coefficient for directed networks.

Science.gov (United States)

Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim

2016-01-01

Previous studies dealing with network theory focused mainly on the static aggregation of edges over specific time window lengths. Thus, most of the dynamic information gets lost. To assess the quality of such a static aggregation the temporal correlation coefficient can be calculated. It measures the overall possibility for an edge to persist between two consecutive snapshots. Up to now, this measure is only defined for undirected networks. Therefore, we introduce the adaption of the temporal correlation coefficient to directed networks. This new methodology enables the distinction between ingoing and outgoing edges. Besides a small example network presenting the single calculation steps, we also calculated the proposed measurements for a real pig trade network to emphasize the importance of considering the edge direction. The farm types at the beginning of the pork supply chain showed clearly higher values for the outgoing temporal correlation coefficient compared to the farm types at the end of the pork supply chain. These farm types showed higher values for the ingoing temporal correlation coefficient. The temporal correlation coefficient is a valuable tool to understand the structural dynamics of these systems, as it assesses the consistency of the edge configuration. The adaption of this measure for directed networks may help to preserve meaningful additional information about the investigated network that might get lost if the edge directions are ignored.

Coefficients of productivity for Yellowstone's grizzly bear habitat

Science.gov (United States)

Mattson, David John; Barber, Kim; Maw, Ralene; Renkin, Roy

2004-01-01

This report describes methods for calculating coefficients used to depict habitat productivity for grizzly bears in the Yellowstone ecosystem. Calculations based on these coefficients are used in the Yellowstone Grizzly Bear Cumulative Effects Model to map the distribution of habitat productivity and account for the impacts of human facilities. The coefficients of habitat productivity incorporate detailed information that was collected over a 20-year period (1977-96) on the foraging behavior of Yellowstone's bears and include records of what bears were feeding on, when and where they fed, the extent of that feeding activity, and relative measures of the quantity consumed. The coefficients also incorporate information, collected primarily from 1986 to 1992, on the nutrient content of foods that were consumed, their digestibility, characteristic bite sizes, and the energy required to extract and handle each food. Coefficients were calculated for different time periods and different habitat types, specific to different parts of the Yellowstone ecosystem. Stratifications included four seasons of bear activity (spring, estrus, early hyperphagia, late hyperphagia), years when ungulate carrion and whitebark pine seed crops were abundant versus not, areas adjacent to (bear activity in each region, habitat type, and time period were incorporated into calculations, controlling for the effects of proximity to human facilities. The coefficients described in this report and associated estimates of grizzly bear habitat productivity are unique among many efforts to model the conditions of bear habitat because calculations include information on energetics derived from the observed behavior of radio-marked bears.

Heat transfer coefficient for boiling carbon dioxide

DEFF Research Database (Denmark)

Knudsen, Hans Jørgen Høgaard; Jensen, Per Henrik

1998-01-01

Heat transfer coefficient and pressure drop for boiling carbon dioxide (R744) flowing in a horizontal pipe has been measured. The calculated heat transfer coeeficient has been compared with the Chart correlation of Shah. The Chart Correlation predits too low heat transfer coefficient but the ratio...... between the measured and the calculated heat transfer coefficient is nearly constant and equal 1.9. With this factor the correlation predicts the measured data within 14% (RMS). The pressure drop is of the same order as the measuring uncertainty and the pressure drop has not been compared with correlation's....

Gas-phase rate coefficients for the OH + n-, i-, s-, and t-butanol reactions measured between 220 and 380 K: non-Arrhenius behavior and site-specific reactivity.

Science.gov (United States)

McGillen, Max R; Baasandorj, Munkhbayar; Burkholder, James B

2013-06-06

Butanol (C4H9OH) is a potential biofuel alternative in fossil fuel gasoline and diesel formulations. The usage of butanol would necessarily lead to direct emissions into the atmosphere; thus, an understanding of its atmospheric processing and environmental impact is desired. Reaction with the OH radical is expected to be the predominant atmospheric removal process for the four aliphatic isomers of butanol. In this work, rate coefficients, k, for the gas-phase reaction of the n-, i-, s-, and t-butanol isomers with the OH radical were measured under pseudo-first-order conditions in OH using pulsed laser photolysis to produce OH radicals and laser induced fluorescence to monitor its temporal profile. Rate coefficients were measured over the temperature range 221-381 K at total pressures between 50 and 200 Torr (He). The reactions exhibited non-Arrhenius behavior over this temperature range and no dependence on total pressure with k(296 K) values of (9.68 ± 0.75), (9.72 ± 0.72), (8.88 ± 0.69), and (1.04 ± 0.08) (in units of 10(-12) cm(3) molecule(-1) s(-1)) for n-, i-, s-, and t-butanol, respectively. The quoted uncertainties are at the 2σ level and include estimated systematic errors. The observed non-Arrhenius behavior is interpreted here to result from a competition between the available H-atom abstraction reactive sites, which have different activation energies and pre-exponential factors. The present results are compared with results from previous kinetic studies, structure-activity relationships (SARs), and theoretical calculations and the discrepancies are discussed. Results from this work were combined with available high temperature (1200-1800 K) rate coefficient data and room temperature reaction end-product yields, where available, to derive a self-consistent site-specific set of reaction rate coefficients of the form AT(n) exp(-E/RT) for use in atmospheric and combustion chemistry modeling.

Seeley-Gilkey coefficients for the fourth-order operators on a Riemannian manifold

International Nuclear Information System (INIS)

Gusynin, V.P.

1989-01-01

A new covariant method for computing the coefficients in the heat kernel expansion is suggested. It allows one to calculate Seeley-Gilkey coefficients for both minimal and nonminimal differential operators acting on a vector bundle over a Riemannian manifold. The coefficients for the fourth-order minimal operators in arbitrary dimension of the space are calculated. In contrast to the second-order operators the coefficients for the fourth-order (and higher) operators turn out to be essentially dependent on the space dimension. The algorithmic character of the method suggested allows one to calculate coefficients by computer using the analytical calculation system. 19 refs.; 1 fig

Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics

Directory of Open Access Journals (Sweden)

COELHO L. A. F.

1999-01-01

Full Text Available A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coefficients of carbon dioxide, ethane, propane, ethylene, and sulfur hexafluoride. We have also performed canonical ensemble molecular dynamics simulations by using the Hoover-Nosé thermostat and the mean-square displacement formula to compute self-diffusion coefficients for the reference WCA intermolecular potential. The good agreement obtained from both methods, when compared with experimental data, suggests that the smooth-effective-sphere theory is a useful procedure to correlate diffusivity of pure substances.

Rate Coefficients for Reactions of Ethynyl Radical (C2H) With HCN and CH3CN: Implications for the Formation of Comples Nitriles on Titan

Science.gov (United States)

Hoobler, Ray J.; Leone, Stephen R.

1997-01-01

Rate coefficients for the reactions of C2H + HCN yields products and C2H + CH3CN yields products have been measured over the temperature range 262-360 K. These experiments represent an ongoing effort to accurately measure reaction rate coefficients of the ethynyl radical, C2H, relevant to planetary atmospheres such as those of Jupiter and Saturn and its satellite Titan. Laser photolysis of C2H2 is used to produce C2H, and transient infrared laser absorption is employed to measure the decay of C2H to obtain the subsequent reaction rates in a transverse flow cell. Rate constants for the reaction C2H + HCN yields products are found to increase significantly with increasing temperature and are measured to be (3.9-6.2) x 10(exp 13) cm(exp 3) molecules(exp -1) s(exp -1) over the temperature range of 297-360 K. The rate constants for the reaction C2H + CH3CN yields products are also found to increase substantially with increasing temperature and are measured to be (1.0-2.1) x 10(exp -12) cm(exp 3) molecules(exp -1) s(exp -1) over the temperature range of 262-360 K. For the reaction C2H + HCN yields products, ab initio calculations of transition state structures are used to infer that the major products form via an addition/elimination pathway. The measured rate constants for the reaction of C2H + HCN yields products are significantly smaller than values currently employed in photochemical models of Titan, which will affect the HC3N distribution.

HLW disposal by fission reactors; calculation of trans-mutation rate and recycle

International Nuclear Information System (INIS)

Mulyanto

1997-01-01

Transmutation of MA (Minor actinide) and LLFPS (long-lived fission products) into stable nuclide or short-lived isotopes by fission reactors seem to become an alternative technology for HLW disposal. in this study, transmutation rate and recycle calculation were developed in order to evaluate transmutation characteristics of MA and LLFPs in the fission reactors. inventory of MA and LLFPs in the transmutation reactors were determined by solving of criticality equation with 1-D cylindrical geometry of multigroup diffusion equations at the beginning of cycle (BOC). transmutation rate and burn-up was determined by solving of depletion equation. inventory of MA and LLFPs was calculated for 40 years recycle. From this study, it was concluded that characteristics of MA and LLFPs in the transmutation reactors can be evaluated by recycle calculation. by calculation of transmutation rate, performance of fission reactor for transmutation of MA or LLFPs can be discussed

Kinetic theory of the interdiffusion coefficient in dense plasmas

International Nuclear Information System (INIS)

Boercker, D.B.

1986-08-01

Naive applications of Spitzer's theory to very dense plasmas can lead to negative diffusion coefficients. The interdiffusion coefficients in Binary Ionic Mixtures (two species of point ions in a uniform neutralizing background) have been calculated recently using molecular dynamics techniques. These calculations can provide useful benchmarks for theoretical evaluations of the diffusion coefficient in dense plasma mixtures. This paper gives a brief description of a kinetic theoretic approximation to the diffusion coefficient which generalizes Spitzer to high density and is in excellent agreement with the computer simulations. 15 refs., 1 fig., 2 tabs

Relativistic QRPA Calculation of β-Decay Rates of r-process Nuclei

International Nuclear Information System (INIS)

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

2009-01-01

A systematic, fully self-consistent calculation of β-decay rates is presented, based on a microscopic theoretical framework. Analysis is performed on a large number of nuclei from the valley of β stability towards the neutron drip-line. Nuclear ground state is determined using the Relativistic Hartree-Bogoliubov (RHB) model with density-dependent meson-nucleon coupling constants. Transition rates are calculated within the proton-neutron relativistic quasiparticle RPA (pn-RQRPA) using the same interaction that was used in the RHB equations.

The influence of hydrogen bonding on partition coefficients

Science.gov (United States)

Borges, Nádia Melo; Kenny, Peter W.; Montanari, Carlos A.; Prokopczyk, Igor M.; Ribeiro, Jean F. R.; Rocha, Josmar R.; Sartori, Geraldo Rodrigues

2017-02-01

This Perspective explores how consideration of hydrogen bonding can be used to both predict and better understand partition coefficients. It is shown how polarity of both compounds and substructures can be estimated from measured alkane/water partition coefficients. When polarity is defined in this manner, hydrogen bond donors are typically less polar than hydrogen bond acceptors. Analysis of alkane/water partition coefficients in conjunction with molecular electrostatic potential calculations suggests that aromatic chloro substituents may be less lipophilic than is generally believed and that some of the effect of chloro-substitution stems from making the aromatic π-cloud less available to hydrogen bond donors. Relationships between polarity and calculated hydrogen bond basicity are derived for aromatic nitrogen and carbonyl oxygen. Aligned hydrogen bond acceptors appear to present special challenges for prediction of alkane/water partition coefficients and this may reflect `frustration' of solvation resulting from overlapping hydration spheres. It is also shown how calculated hydrogen bond basicity can be used to model the effect of aromatic aza-substitution on octanol/water partition coefficients.

Calculating stocking rates for game ranches: substitution ratios for ...

African Journals Online (AJOL)

Calculating stocking rates for game ranches: substitution ratios for use in the Mopani ... Reports on a study conducted to quantify the overlap in ungulate resource-use on a game ranch, and to demonstrate how ... AJOL African Journals Online.

Comparison of leak opening and leak rate calculations to HDR experimental results

International Nuclear Information System (INIS)

Grebner, H.; Hoefler, A.; Hunger, H.

1993-01-01

During the last years a number of calculations of leak opening and leak rate for through cracks in piping components have been performed. Analyses are pre- or mostly post-calculations to experiments performed at the HDR facility under PWR operating conditions. Piping components under consideration were small diameter straight pipes with circumferential cracks, pipe bends with longitudinal or circumferential cracks and pipe branches with weldment cracks. The components were loaded by internal pressure and opening as well as closing bending moment. The finite element method and two-phase flow leak rate programs were used for the calculations. Results of the analyses are presented as J-integral values, crack opening displacements and areas and leak rates as well as comparisons to the experimental results

Monitoring device for local power peaking coefficients

International Nuclear Information System (INIS)

Mihashi, Ishi

1987-01-01

Purpose: To determine and monitor the local power peaking coefficients by a method not depending on the combination of fuel types. Constitution: Representative values for the local power distribution can be obtained by determining corresponding burn-up degrees based on the burn-up degree of each of fuel assembly segments obtained in a power distribution monitor and by the interpolation and extrapolation of void coefficients. The typical values are multiplied with compensation coefficients for the control rod effect and coefficients for compensating the effect of adjacent fuel assemblies in a calculation device to obtain typical values for the present local power distribution compensated with all of the effects. Further, the calculation device compares them with typical values of the present local power distribution to obtain an aimed local power peaking coefficient as the maximum value thereof. According to the present invention, since the local power peaking coefficients can be determined not depending on the combination of the kind of fuels, if the combination of fuel assemblies is increased upon fuel change, the amount of operation therefor is not increased. (Kamimura, M.)

Monitoring device for local power peaking coefficient

International Nuclear Information System (INIS)

Mitsuhashi, Ishi

1987-01-01

Purpose: To monitor the local power peaking coefficients obtained by the method not depending on the combination of fuel types. Method: A plurality of representative values for the local power distribution determined by the nuclear constant calculation for one fuel assembly are memorized regarding each of the burn-up degree and the void coefficient on every positions and fuel types in fuel rod assemblies. While on the other hand, the representative values for the local power distribution as described above are compensated by a compensation coefficient considering the effect of adjacent segments and a control rod compensation coefficient considering the effect due to the control rod insertion relative to the just-mentioned compensation coefficient. Then, the maximum value among them is selected to determine the local power peaking coefficient at each of the times and each of the segments, which is monitored. According to this system, the calculation and the working required for the fitting work depending on the combination of fuel types are no more required at all to facilitate the maintenance as well. (Horiuchi, T.)

Numerical simulation of transmission coefficient using c-number Langevin equation

Science.gov (United States)

Barik, Debashis; Bag, Bidhan Chandra; Ray, Deb Shankar

2003-12-01

We numerically implement the reactive flux formalism on the basis of a recently proposed c-number Langevin equation [Barik et al., J. Chem. Phys. 119, 680 (2003); Banerjee et al., Phys. Rev. E 65, 021109 (2002)] to calculate transmission coefficient. The Kramers' turnover, the T2 enhancement of the rate at low temperatures and other related features of temporal behavior of the transmission coefficient over a range of temperature down to absolute zero, noise correlation, and friction are examined for a double well potential and compared with other known results. This simple method is based on canonical quantization and Wigner quasiclassical phase space function and takes care of quantum effects due to the system order by order.

On the Diffusion Coefficient of Two-step Method for LWR analysis

International Nuclear Information System (INIS)

Lee, Deokjung; Choi, Sooyoung; Smith, Kord S.

2015-01-01

The few-group constants including diffusion coefficients are generated from the assembly calculation results. Once the assembly calculation is done, the cross sections (XSs) are spatially homogenized, and a critical spectrum calculation is performed in order to take into account the neutron leakages of the lattice. The diffusion coefficient is also generated through the critical spectrum calculation. Three different methods of the critical spectrum calculation such as B1 method, P1 method, and fundamental mode (FM) calculation method are considered in this paper. The diffusion coefficients can also be affected by transport approximations for the transport XS calculation which is used in the assembly transport lattice calculation in order to account for the anisotropic scattering effects. The outflow transport approximation and the inflow transport approximation are investigated in this paper. The accuracy of the few group data especially the diffusion coefficients has been studied to optimize the combination of the transport correction methods and the critical spectrum calculation methods using the UNIST lattice physics code STREAM. The combination of the inflow transport approximation and the FM method is shown to provide the highest accuracy in the LWR core calculations. The methodologies to calculate the diffusion coefficients have been reviewed, and the performances of them have been investigated with a LWR core problem. The combination of the inflow transport approximation and the fundamental mode critical spectrum calculation shows the smallest errors in terms of assembly power distribution

LIMB-DARKENING COEFFICIENTS FOR ECLIPSING WHITE DWARFS

Energy Technology Data Exchange (ETDEWEB)

Gianninas, A.; Strickland, B. D.; Kilic, Mukremin [Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma, 440 W. Brooks St., Norman, OK 73019 (United States); Bergeron, P., E-mail: alexg@nhn.ou.edu, E-mail: benstrickland@ou.edu, E-mail: kilic@ou.edu, E-mail: bergeron@astro.umontreal.ca [Departement de Physique, Universite de Montreal, C.P. 6128, Succ. Centre-Ville, Montreal, Quebec H3C 3J7 (Canada)

2013-03-20

We present extensive calculations of linear and nonlinear limb-darkening coefficients as well as complete intensity profiles appropriate for modeling the light-curves of eclipsing white dwarfs. We compute limb-darkening coefficients in the Johnson-Kron-Cousins UBVRI photometric system as well as the Large Synoptic Survey Telescope (LSST) ugrizy system using the most up to date model atmospheres available. In all, we provide the coefficients for seven different limb-darkening laws. We describe the variations of these coefficients as a function of the atmospheric parameters, including the effects of convection at low effective temperatures. Finally, we discuss the importance of having readily available limb-darkening coefficients in the context of present and future photometric surveys like the LSST, Palomar Transient Factory, and the Panoramic Survey Telescope and Rapid Response System (Pan-STARRS). The LSST, for example, may find {approx}10{sup 5} eclipsing white dwarfs. The limb-darkening calculations presented here will be an essential part of the detailed analysis of all of these systems.

LIMB-DARKENING COEFFICIENTS FOR ECLIPSING WHITE DWARFS

International Nuclear Information System (INIS)

Gianninas, A.; Strickland, B. D.; Kilic, Mukremin; Bergeron, P.

2013-01-01

We present extensive calculations of linear and nonlinear limb-darkening coefficients as well as complete intensity profiles appropriate for modeling the light-curves of eclipsing white dwarfs. We compute limb-darkening coefficients in the Johnson-Kron-Cousins UBVRI photometric system as well as the Large Synoptic Survey Telescope (LSST) ugrizy system using the most up to date model atmospheres available. In all, we provide the coefficients for seven different limb-darkening laws. We describe the variations of these coefficients as a function of the atmospheric parameters, including the effects of convection at low effective temperatures. Finally, we discuss the importance of having readily available limb-darkening coefficients in the context of present and future photometric surveys like the LSST, Palomar Transient Factory, and the Panoramic Survey Telescope and Rapid Response System (Pan-STARRS). The LSST, for example, may find ∼10 5 eclipsing white dwarfs. The limb-darkening calculations presented here will be an essential part of the detailed analysis of all of these systems.

Monte Carlo based diffusion coefficients for LMFBR analysis

International Nuclear Information System (INIS)

Van Rooijen, Willem F.G.; Takeda, Toshikazu; Hazama, Taira

2010-01-01

A method based on Monte Carlo calculations is developed to estimate the diffusion coefficient of unit cells. The method uses a geometrical model similar to that used in lattice theory, but does not use the assumption of a separable fundamental mode used in lattice theory. The method uses standard Monte Carlo flux and current tallies, and the continuous energy Monte Carlo code MVP was used without modifications. Four models are presented to derive the diffusion coefficient from tally results of flux and partial currents. In this paper the method is applied to the calculation of a plate cell of the fast-spectrum critical facility ZEBRA. Conventional calculations of the diffusion coefficient diverge in the presence of planar voids in the lattice, but our Monte Carlo method can treat this situation without any problem. The Monte Carlo method was used to investigate the influence of geometrical modeling as well as the directional dependence of the diffusion coefficient. The method can be used to estimate the diffusion coefficient of complicated unit cells, the limitation being the capabilities of the Monte Carlo code. The method will be used in the future to confirm results for the diffusion coefficient obtained of the Monte Carlo code. The method will be used in the future to confirm results for the diffusion coefficient obtained with deterministic codes. (author)

COMPARISON OF GKS CALCULATED CRITICAL ION TEMPERATURE GRADIENTS AND ITG GROWTH RATES TO DIII-D MEASURED GRADIENTS AND DIFFUSIVITIES

International Nuclear Information System (INIS)

BAKER, DR; STAEBLER, GM; PETTY, CC; GREENFIELD, CM; LUCE, TC

2003-01-01

OAK-B135 The gyrokinetic equations predict that various drift type waves or modes can be unstable in a tokamak. For some of these modes, such as the ion temperature gradient (ITG) mode and the electron temperature gradient mode, there exists a critical gradient, above which the mode is unstable. Since the existence of unstable modes can cause increased transport, plasmas which are centrally heated tend to increase in temperature gradient until the modes become unstable. Under some conditions the increased transport can fix the gradient at the critical value. here they present a comparison between the measured ion temperature gradients and the critical gradient as calculated by a gyrokinetic linear stability (GKS) code. They also present the maximum linear growth rate as calculated by this code for comparison to experimentally derived transport coefficients. The results show that for low confinement mode (L-mode) discharges, the measured ion temperature gradient is significantly greater than the GKS calculated critical gradient over a large region of the plasma. This is the same region of the plasma where the ion thermal diffusivity is large. For high confinement mode (H-mode) discharges the ion temperature gradient is closer to the critical gradient, but often still greater than the critical gradient over some region. For the best H-mode discharges, the ion temperature is less than or equal to the critical gradient over the whole plasma. In general they find that the position in the plasma where the ion thermal diffusivity starts to increase rapidly is where the maximum linear growth rate is greater than the E x B shearing rate

Eddy diffusion coefficients and their upper limits based on application of the similarity theory

Directory of Open Access Journals (Sweden)

M. N. Vlasov

2015-07-01

are larger than the Ked maximum value corresponding to the criterion. Analysis of the experimental data on meteor train observations shows that energy dissipation with a small rate of about 0.2 W kg−1 sometimes can induce turbulence with eddy scales very close to the scale height of the atmosphere. Our results also explain the discrepancy between the large cooling rates calculated by Vlasov and Kelley (2014 and the temperatures given by the MSIS-E-90 model because, in these cases, the measured eddy diffusion coefficients used in calculating the cooling rates are larger than the maximum value presented above.

Experimental studies by complementary terahertz techniques and semi-classical calculations of N2- broadening coefficients of CH335Cl

International Nuclear Information System (INIS)

Guinet, M.; Rohart, F.; Buldyreva, J.; Gupta, V.; Eliet, S.; Motiyenko, R.A.; Margulès, L.; Cuisset, A.; Hindle, F.; Mouret, G.

2012-01-01

Room-temperature N 2 -broadening coefficients of methyl chloride rotational lines are measured over a large interval of quantum numbers (6≤J≤50, 0≤K≤18) by a submillimeter frequency-multiplication chain (J≤31) and a terahertz photomixing continuous-wave spectrometer (J≥31). In order to check the accuracy of both techniques, the measurements of identical lines are compared for J=31. The pressure broadening coefficients are deduced from line fits using mainly a Voigt profile model. The excellent signal-to-noise ratio of the frequency-multiplication scheme highlights some speed dependence effect on the line shape. Theoretical values of these coefficients are calculated by a semi-classical approach with exact trajectories. An intermolecular potential including atom-atom interactions is used for the first time. It is shown that, contrary to the previous theoretical predictions, the contributions of short-range forces are important for all values of the rotational quantum numbers. Additional testing of modifications required in the semi-classical formalism for a correct application of the cumulant expansion is also performed. It is stated that the use of the cumulant average on the rotational states of the perturbing molecule leads, for high J and small K values, to slightly higher line-broadening coefficients, as expected for the relatively strong interacting CH 3 Cl-N 2 system. The excellent agreement between the theoretical and the experimental results ensures the reliability of these data.

Experimental studies by complementary terahertz techniques and semi-classical calculations of N2- broadening coefficients of CH335Cl

Science.gov (United States)

Guinet, M.; Rohart, F.; Buldyreva, J.; Gupta, V.; Eliet, S.; Motiyenko, R. A.; Margulès, L.; Cuisset, A.; Hindle, F.; Mouret, G.

2012-07-01

Room-temperature N2-broadening coefficients of methyl chloride rotational lines are measured over a large interval of quantum numbers (6≤J≤50, 0≤K≤18) by a submillimeter frequency-multiplication chain (J≤31) and a terahertz photomixing continuous-wave spectrometer (J≥31). In order to check the accuracy of both techniques, the measurements of identical lines are compared for J=31. The pressure broadening coefficients are deduced from line fits using mainly a Voigt profile model. The excellent signal-to-noise ratio of the frequency-multiplication scheme highlights some speed dependence effect on the line shape. Theoretical values of these coefficients are calculated by a semi-classical approach with exact trajectories. An intermolecular potential including atom-atom interactions is used for the first time. It is shown that, contrary to the previous theoretical predictions, the contributions of short-range forces are important for all values of the rotational quantum numbers. Additional testing of modifications required in the semi-classical formalism for a correct application of the cumulant expansion is also performed. It is stated that the use of the cumulant average on the rotational states of the perturbing molecule leads, for high J and small K values, to slightly higher line-broadening coefficients, as expected for the relatively strong interacting CH3Cl-N2 system. The excellent agreement between the theoretical and the experimental results ensures the reliability of these data.

Calculation of radiation dose rate arisen from radionuclide contained in building materials

International Nuclear Information System (INIS)

Lai Tien Thinh; Nguyen Hao Quang

2008-01-01

This paper presents some results that we used MCNP5 program to calculate radiation dose rate arisen from radionuclide in building materials. Since then, the limits of radionuclide content in building materials are discussed. The calculation results by MCNP are compared with those calculated by analytical method. (author)

A self-consistent, multivariate method for the determination of gas-phase rate coefficients, applied to reactions of atmospheric VOCs and the hydroxyl radical

Science.gov (United States)

Shaw, Jacob T.; Lidster, Richard T.; Cryer, Danny R.; Ramirez, Noelia; Whiting, Fiona C.; Boustead, Graham A.; Whalley, Lisa K.; Ingham, Trevor; Rickard, Andrew R.; Dunmore, Rachel E.; Heard, Dwayne E.; Lewis, Ally C.; Carpenter, Lucy J.; Hamilton, Jacqui F.; Dillon, Terry J.

2018-03-01

Gas-phase rate coefficients are fundamental to understanding atmospheric chemistry, yet experimental data are not available for the oxidation reactions of many of the thousands of volatile organic compounds (VOCs) observed in the troposphere. Here, a new experimental method is reported for the simultaneous study of reactions between multiple different VOCs and OH, the most important daytime atmospheric radical oxidant. This technique is based upon established relative rate concepts but has the advantage of a much higher throughput of target VOCs. By evaluating multiple VOCs in each experiment, and through measurement of the depletion in each VOC after reaction with OH, the OH + VOC reaction rate coefficients can be derived. Results from experiments conducted under controlled laboratory conditions were in good agreement with the available literature for the reaction of 19 VOCs, prepared in synthetic gas mixtures, with OH. This approach was used to determine a rate coefficient for the reaction of OH with 2,3-dimethylpent-1-ene for the first time; k = 5.7 (±0.3) × 10-11 cm3 molecule-1 s-1. In addition, a further seven VOCs had only two, or fewer, individual OH rate coefficient measurements available in the literature. The results from this work were in good agreement with those measurements. A similar dataset, at an elevated temperature of 323 (±10) K, was used to determine new OH rate coefficients for 12 aromatic, 5 alkane, 5 alkene and 3 monoterpene VOC + OH reactions. In OH relative reactivity experiments that used ambient air at the University of York, a large number of different VOCs were observed, of which 23 were positively identified. Due to difficulties with detection limits and fully resolving peaks, only 19 OH rate coefficients were derived from these ambient air samples, including 10 reactions for which data were previously unavailable at the elevated reaction temperature of T = 323 (±10) K.

A self-consistent, multivariate method for the determination of gas-phase rate coefficients, applied to reactions of atmospheric VOCs and the hydroxyl radical

Directory of Open Access Journals (Sweden)

J. T. Shaw

2018-03-01

Full Text Available Gas-phase rate coefficients are fundamental to understanding atmospheric chemistry, yet experimental data are not available for the oxidation reactions of many of the thousands of volatile organic compounds (VOCs observed in the troposphere. Here, a new experimental method is reported for the simultaneous study of reactions between multiple different VOCs and OH, the most important daytime atmospheric radical oxidant. This technique is based upon established relative rate concepts but has the advantage of a much higher throughput of target VOCs. By evaluating multiple VOCs in each experiment, and through measurement of the depletion in each VOC after reaction with OH, the OH + VOC reaction rate coefficients can be derived. Results from experiments conducted under controlled laboratory conditions were in good agreement with the available literature for the reaction of 19 VOCs, prepared in synthetic gas mixtures, with OH. This approach was used to determine a rate coefficient for the reaction of OH with 2,3-dimethylpent-1-ene for the first time; k =  5.7 (±0.3  ×  10−11 cm3 molecule−1 s−1. In addition, a further seven VOCs had only two, or fewer, individual OH rate coefficient measurements available in the literature. The results from this work were in good agreement with those measurements. A similar dataset, at an elevated temperature of 323 (±10 K, was used to determine new OH rate coefficients for 12 aromatic, 5 alkane, 5 alkene and 3 monoterpene VOC + OH reactions. In OH relative reactivity experiments that used ambient air at the University of York, a large number of different VOCs were observed, of which 23 were positively identified. Due to difficulties with detection limits and fully resolving peaks, only 19 OH rate coefficients were derived from these ambient air samples, including 10 reactions for which data were previously unavailable at the elevated reaction temperature of T =  323 (±10 K.

Coupling between the differential and perturbation theory methods for calculating sensitivity coefficients in nuclear transmutation problems; Acoplamento entre os metodos diferencial e da teoria da perturbacao para o calculo dos coeficientes de sensibilidade em problemas de transmutacao nuclear

Energy Technology Data Exchange (ETDEWEB)

Rossi, Lubianka Ferrari Russo

2014-07-01

The main target of this study is to introduce a new method for calculating the coefficients of sensibility through the union of differential method and generalized perturbation theory, which are the two methods generally used in reactor physics to obtain such variables. These two methods, separated, have some issues turning the sensibility coefficients calculation slower or computationally exhaustive. However, putting them together, it is possible to repair these issues and build a new equation for the coefficient of sensibility. The method introduced in this study was applied in a PWR reactor, where it was performed the sensibility analysis for the production and {sup 239}Pu conversion rate during 120 days (1 cycle) of burnup. The computational code used for both burnup and sensibility analysis, the CINEW, was developed in this study and all the results were compared with codes widely used in reactor physics, such as CINDER and SERPENT. The new mathematical method for calculating the sensibility coefficients and the code CINEW provide good numerical agility and also good efficiency and security, once the new method, when compared with traditional ones, provide satisfactory results, even when the other methods use different mathematical approaches. The burnup analysis, performed using the code CINEW, was compared with the code CINDER, showing an acceptable variation, though CINDER presents some computational issues due to the period it was built. The originality of this study is the application of such method in problems involving temporal dependence and, not least, the elaboration of the first national code for burnup and sensitivity analysis. (author)

Calculation of the net emission coefficient of an air thermal plasma at very high pressure

International Nuclear Information System (INIS)

Billoux, T; Cressault, Y; Teulet, Ph; Gleizes, A

2012-01-01

The aim of this paper is to present an accurate evaluation of the phenomena appearing for high pressure air plasmas supposed to be in local thermodynamic equilibrium (LTE). In the past, we already calculated the net emission coefficient for air mixtures at atmospheric pressure and for temperatures up to 30kK (molecular contribution being restricted to 10kK). Unfortunately, the existence of high pressures does not allow us to use this database due to the non-ideality of the plasma (Viriel and Debye corrections, energy cut-off ...), and due to the significant shifts of molecular reactions towards upper temperatures. Consequently, this paper proposes an improvement of our previous works with a consideration of high pressure corrections in the composition algorithm in order to take into account the pressure effects, and with a new calculation of all the contributions of the plasma radiation (atomic lines and continuum, molecular continuum, and molecular bands) using an updated database. A particular attention is paid to calculate the contribution of all the major molecular band systems to the radiation: O 2 (Schumann–Runge), N 2 (VUV, 1st and 2nd positive), NO (IR, β, γ, δ, element of ) and N 2 + (1st negative and Meinel). The discrete atomic lines and molecular bands radiation including the overlapping are calculated by a line-by-line method up to 30kK and 100 bar. This updated database is validated in the case of optically thin plasmas and pressure of 1bar by the comparison of our integrated emission strength with the published results. Finally, this work shows the necessity to extend the molecular radiation database up to 15kK at high pressure (bands and continuum) since their corresponding contributions could not be neglected at high temperature.

Evaluation of dose equivalent rate distribution in JCO critical accident by radiation transport calculation

CERN Document Server

Sakamoto, Y

2002-01-01

In the prevention of nuclear disaster, there needs the information on the dose equivalent rate distribution inside and outside the site, and energy spectra. The three dimensional radiation transport calculation code is a useful tool for the site specific detailed analysis with the consideration of facility structures. It is important in the prediction of individual doses in the future countermeasure that the reliability of the evaluation methods of dose equivalent rate distribution and energy spectra by using of Monte Carlo radiation transport calculation code, and the factors which influence the dose equivalent rate distribution outside the site are confirmed. The reliability of radiation transport calculation code and the influence factors of dose equivalent rate distribution were examined through the analyses of critical accident at JCO's uranium processing plant occurred on September 30, 1999. The radiation transport calculations including the burn-up calculations were done by using of the structural info...

Classification of hypervascular liver lesions based on hepatic artery and portal vein blood supply coefficients calculated from triphasic CT scans.

Science.gov (United States)

Boas, F Edward; Kamaya, Aya; Do, Bao; Desser, Terry S; Beaulieu, Christopher F; Vasanawala, Shreyas S; Hwang, Gloria L; Sze, Daniel Y

2015-04-01

Perfusion CT of the liver typically involves scanning the liver at least 20 times, resulting in a large radiation dose. We developed and validated a simplified model of tumor blood supply that can be applied to standard triphasic scans and evaluated whether this can be used to distinguish benign and malignant liver lesions. Triphasic CTs of 46 malignant and 32 benign liver lesions were analyzed. For each phase, regions of interest were drawn in the arterially enhancing portion of each lesion, as well as the background liver, aorta, and portal vein. Hepatic artery and portal vein blood supply coefficients for each lesion were then calculated by expressing the enhancement curve of the lesion as a linear combination of the enhancement curves of the aorta and portal vein. Hepatocellular carcinoma (HCC) and hypervascular metastases, on average, both had increased hepatic artery coefficients compared to the background liver. Compared to HCC, benign lesions, on average, had either a greater hepatic artery coefficient (hemangioma) or a greater portal vein coefficient (focal nodular hyperplasia or transient hepatic attenuation difference). Hypervascularity with washout is a key diagnostic criterion for HCC, but it had a sensitivity of 72 % and specificity of 81 % for diagnosing malignancy in our diverse set of liver lesions. The sensitivity for malignancy was increased to 89 % by including enhancing lesions that were hypodense on all phases. The specificity for malignancy was increased to 97 % (p = 0.039) by also examining hepatic artery and portal vein blood supply coefficients, while maintaining a sensitivity of 76 %.

Calculation of ternary interdiffusion coefficients using a single diffusion couple

Czech Academy of Sciences Publication Activity Database

Čermák, Jiří; Rothová, Věra

2016-01-01

Roč. 54, č. 5 (2016), s. 305-314 ISSN 0023-432X R&D Projects: GA MŠk(CZ) ED1.1.00/02.0068 Institutional support: RVO:68081723 Keywords : diffusion * interdiffusion * ternary alloys * ternary diffusion coefficients Subject RIV: BJ - Thermodynamics Impact factor: 0.366, year: 2016

Modeling for Dose Rate Calculation of the External Exposure to Gamma Emitters in Soil

International Nuclear Information System (INIS)

Allam, K. A.; El-Mongy, S. A.; El-Tahawy, M. S.; Mohsen, M. A.

2004-01-01

Based on the model proposed and developed in Ph.D thesis of the first author of this work, the dose rate conversion factors (absorbed dose rate in air per specific activity of soil in nGy.hr - 1 per Bq.kg - 1) are calculated 1 m above the ground for photon emitters of natural radionuclides uniformly distributed in the soil. This new and simple dose rate calculation software was used for calculation of the dose rate in air 1 m above the ground. Then the results were compared with those obtained by five different groups. Although the developed model is extremely simple, the obtained results of calculations, based on this model, show excellent agreement with those obtained by the above-mentioned models specially that one adopted by UNSCEAR. (authors)

Rate Coefficient Determinations for H + NO2 → OH + NO from High Pressure Flow Reactor Measurements.

Science.gov (United States)

Haas, Francis M; Dryer, Frederick L

2015-07-16

Rate coefficients for the reaction H + NO2 → OH + NO (R1) have been determined over the nominal temperature and pressure ranges of 737-882 K and 10-20 atm, respectively, from measurements in two different flow reactor facilities: one laminar and one turbulent. Considering the existing database of experimental k1 measurements, the present conditions add measurements of k1 at previously unconsidered temperatures between ∼820-880 K, as well as at pressures that exceed existing measurements by over an order of magnitude. Experimental measurements of NOx-perturbed H2 oxidation have been interpreted by a quasi-steady state NOx plateau (QSSP) method. At the QSSP conditions considered here, overall reactivity is sensitive only to the rates of R1 and H + O2 + M → HO2 + M (R2.M). Consequently, the ratio of k1 to k2.M may be extracted as a simple algebraic function of measured NO2, O2, and total gas concentrations with only minimal complication (within measurement uncertainty) due to treatment of overall gas composition M that differs slightly from pure bath gas B. Absolute values of k1 have been determined with reference to the relatively well-known, pressure-dependent rate coefficients of R2.B for B = Ar and N2. Rate coefficients for the title reaction determined from present experimental interpretation of both laminar and turbulent flow reactor results appear to be in very good agreement around a representative value of 1.05 × 10(14) cm(3) mol(-1) s(-1) (1.74 × 10(-10) cm(3) molecule(-1) s(-1)). Further, the results of this study agree both with existing low pressure flash photolysis k1 determinations of Ko and Fontijn (J. Phys. Chem. 95 3984) near 760 K as well as a present fit to the theoretical expression of Su et al. (J. Phys. Chem. A 106 8261). These results indicate that, over the temperature range considered in this study and up to at least 20 atm, net chemistry due to stabilization of the H-NO2 reaction intermediate to form isomers of HNO2 may proceed at

A New Method to Calculate Internal Rate of Return

Directory of Open Access Journals (Sweden)

azadeh zandi

2015-09-01

Full Text Available A number of methods have been developed to choose the best capital investment projects such as net present value, internal rate of return and etc. Internal rate of return method is probably the most popular method among managers and investors. But despite the popularity there are serious drawbacks and limitations in this method. After decades of efforts made by economists and experts to improve the method and its shortcomings, Magni in 2010 has revealed a new approach that can solves the most of internal rate of return method problems. This paper present a new method which is originated from Magni’s approach but has much more simple calculations and can resolve all the drawbacks of internal rate of return method.

Sorption Coefficients for Iodine, Silver, and Cesium on Dust Particles

International Nuclear Information System (INIS)

Stempniewicz, M.M.; Goede, P.

2014-01-01

This paper describes the work performed to find relevant experimental data and find the sorption coefficients that represent well the available data for cesium, iodine, and silver on dust particles. The purpose of this work is to generate a set of coefficients that may be recommended for the computer code users. The work was performed using the computer code SPECTRA. Calculations were performed for the following data: • I-131 on AVR dust; • Ag-110m on AVR dust; • Cs-13 and Cs-137 on AVR dust. Available data was matched using the SPECTRA Sorption Model. S = A(T) · C_V-B(T) · C_d. The results are summarized as follows: • The available data can be correlated. The data scatter is about 4 orders of magnitude. Therefore the coefficients of the Langmuir isotherms vary by 4 orders of magnitude. • Sorption rates are higher at low temperatures and lower at high temperatures. This tendency has been observed in the data compiled at Oak Ridge. It is therefore surmised that the highest value of the sorption coefficients are appropriate for the low temperatures and the lowest value of the sorption coefficients are appropriate for the high temperatures. The recommended sorption coefficients are presented in this paper. • The present set of coefficients is very rough and should be a subject for future verification against experimental data. (author)

A review of reaction rates in high temperature air

Science.gov (United States)

Park, Chul

1989-01-01

The existing experimental data on the rate coefficients for the chemical reactions in nonequilibrium high temperature air are reviewed and collated, and a selected set of such values is recommended for use in hypersonic flow calculations. For the reactions of neutral species, the recommended values are chosen from the experimental data that existed mostly prior to 1970, and are slightly different from those used previously. For the reactions involving ions, the recommended rate coefficients are newly chosen from the experimental data obtained more recently. The reacting environment is assumed to lack thermal equilibrium, and the rate coefficients are expressed as a function of the controlling temperature, incorporating the recent multitemperature reaction concept.

Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociations

Science.gov (United States)

Cardelino, Beatriz H.

2002-01-01

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

Diagnosing cysts with correlation coefficient images from 2-dimensional freehand elastography.

Science.gov (United States)

Booi, Rebecca C; Carson, Paul L; O'Donnell, Matthew; Richards, Michael S; Rubin, Jonathan M

2007-09-01

We compared the diagnostic potential of using correlation coefficient images versus elastograms from 2-dimensional (2D) freehand elastography to characterize breast cysts. In this preliminary study, which was approved by the Institutional Review Board and compliant with the Health Insurance Portability and Accountability Act, we imaged 4 consecutive human subjects (4 cysts, 1 biopsy-verified benign breast parenchyma) with freehand 2D elastography. Data were processed offline with conventional 2D phase-sensitive speckle-tracking algorithms. The correlation coefficient in the cyst and surrounding tissue was calculated, and appearances of the cysts in the correlation coefficient images and elastograms were compared. The correlation coefficient in the cysts was considerably lower (14%-37%) than in the surrounding tissue because of the lack of sufficient speckle in the cysts, as well as the prominence of random noise, reverberations, and clutter, which decorrelated quickly. Thus, the cysts were visible in all correlation coefficient images. In contrast, the elastograms associated with these cysts each had different elastographic patterns. The solid mass in this study did not have the same high decorrelation rate as the cysts, having a correlation coefficient only 2.1% lower than that of surrounding tissue. Correlation coefficient images may produce a more direct, reliable, and consistent method for characterizing cysts than elastograms.

Calculation method for gamma dose rates from Gaussian puffs

Energy Technology Data Exchange (ETDEWEB)

Thykier-Nielsen, S; Deme, S; Lang, E

1995-06-01

The Lagrangian puff models are widely used for calculation of the dispersion of releases to the atmosphere. Basic output from such models is concentration of material in the air and on the ground. The most simple method for calculation of the gamma dose from the concentration of airborne activity is based on the semi-infinite cloud model. This method is however only applicable for puffs with large dispersion parameters, i.e. for receptors far away from the release point. The exact calculation of the cloud dose using volume integral requires large computer time usually exceeding what is available for real time calculations. The volume integral for gamma doses could be approximated by using the semi-infinite cloud model combined with correction factors. This type of calculation procedure is very fast, but usually the accuracy is poor because only a few of the relevant parameters are considered. A multi-parameter method for calculation of gamma doses is described here. This method uses precalculated values of the gamma dose rates as a function of E{sub {gamma}}, {sigma}{sub y}, the asymmetry factor - {sigma}{sub y}/{sigma}{sub z}, the height of puff center - H and the distance from puff center R{sub xy}. To accelerate the calculations the release energy, for each significant radionuclide in each energy group, has been calculated and tabulated. Based on the precalculated values and suitable interpolation procedure the calculation of gamma doses needs only short computing time and it is almost independent of the number of radionuclides considered. (au) 2 tabs., 15 ills., 12 refs.

Calculation method for gamma dose rates from Gaussian puffs

International Nuclear Information System (INIS)

Thykier-Nielsen, S.; Deme, S.; Lang, E.

1995-06-01

The Lagrangian puff models are widely used for calculation of the dispersion of releases to the atmosphere. Basic output from such models is concentration of material in the air and on the ground. The most simple method for calculation of the gamma dose from the concentration of airborne activity is based on the semi-infinite cloud model. This method is however only applicable for puffs with large dispersion parameters, i.e. for receptors far away from the release point. The exact calculation of the cloud dose using volume integral requires large computer time usually exceeding what is available for real time calculations. The volume integral for gamma doses could be approximated by using the semi-infinite cloud model combined with correction factors. This type of calculation procedure is very fast, but usually the accuracy is poor because only a few of the relevant parameters are considered. A multi-parameter method for calculation of gamma doses is described here. This method uses precalculated values of the gamma dose rates as a function of E γ , σ y , the asymmetry factor - σ y /σ z , the height of puff center - H and the distance from puff center R xy . To accelerate the calculations the release energy, for each significant radionuclide in each energy group, has been calculated and tabulated. Based on the precalculated values and suitable interpolation procedure the calculation of gamma doses needs only short computing time and it is almost independent of the number of radionuclides considered. (au) 2 tabs., 15 ills., 12 refs

A new statistical method for transfer coefficient calculations in the framework of the general multiple-compartment model of transport for radionuclides in biological systems.

Science.gov (United States)

Garcia, F; Arruda-Neto, J D; Manso, M V; Helene, O M; Vanin, V R; Rodriguez, O; Mesa, J; Likhachev, V P; Filho, J W; Deppman, A; Perez, G; Guzman, F; de Camargo, S P

1999-10-01

A new and simple statistical procedure (STATFLUX) for the calculation of transfer coefficients of radionuclide transport to animals and plants is proposed. The method is based on the general multiple-compartment model, which uses a system of linear equations involving geometrical volume considerations. By using experimentally available curves of radionuclide concentrations versus time, for each animal compartment (organs), flow parameters were estimated by employing a least-squares procedure, whose consistency is tested. Some numerical results are presented in order to compare the STATFLUX transfer coefficients with those from other works and experimental data.

A new statistical method for transfer coefficient calculations in the framework of the general multiple-compartment model of transport for radionuclides in biological systems

International Nuclear Information System (INIS)

Garcia, F.; Manso, M.V.; Rodriguez, O.; Mesa, J.; Arruda-Neto, J.D.T.; Helene, O.M.; Vanin, V.R.; Likhachev, V.P.; Pereira Filho, J.W.; Deppman, A.; Perez, G.; Guzman, F.; Camargo, S.P. de

1999-01-01

A new and simple statistical procedure (STATFLUX) for the calculation of transfer coefficients of radionuclide transport to animals and plants is proposed. The method is based on the general multiple-compartment model, which uses a system of linear equations involving geometrical volume considerations. By using experimentally available curves of radionuclide concentrations versus time, for each animal compartment (organs), flow parameters were estimated by employing a least-squares procedure, whose consistency is tested. Some numerical results are presented in order to compare the STATFLUX transfer coefficients with those from other works and experimental data. (author)

Electron-transport, ionization, attachment, and dissociation coefficients in SF6 and its mixtures

International Nuclear Information System (INIS)

Phelps, A.V.; Van Brunt, R.J.

1988-01-01

An improved set of electron-collision cross sections is derived for SF 6 and used to calculate transport, ionization, attachment, and dissociation coefficients for pure SF 6 and mixtures of SF 6 with N 2 , O 2 , and Ne. The SF 6 cross sections differ from previously published sets primarily at very low and high electron energies. At energies below 0.03 eV the attachment cross section is adjusted to fit recent electron swarm experiments, while the elastic momentum transfer cross section is increased to the theoretical limit. At high energies an allowance is made for the excitation of highly excited levels as observed in electron beam experiments. The cross-section sets used for the admixed gases have previously been published. Electron kinetic energy distributions computed from numerical solutions of the electron-transport (Boltzmann) equation using the two-term, spherical harmonic expansion approximation were used to obtain electron-transport and reaction coefficients as functions of E/N and the fractional concentration of SF 6 . Here E is the electric field strength and N is the gas number density. Attachment rate data for low concentrations of SF 6 in N 2 are used to test the attachment cross sections. Particular attention is given to the calculation of transport and reaction coefficients at the critical E/N = (E/N)/sub c/ at which the ionization and attachment rates are equal

Deuterons at energies of 10 MeV to 1 TeV: Conversion coefficients for fluence-to-absorbed dose, equivalent dose, effective dose and gray equivalent, calculated using Monte Carlo radiation transport code MCNPX 2.7.C

International Nuclear Information System (INIS)

Copeland, K.; Parker, D. E.; Friedberg, W.

2011-01-01

Conversion coefficients were calculated for fluence-to-absorbed dose, fluence-to-equivalent dose, fluence-to-effective dose and fluence-to-gray equivalent for isotropic exposure of an adult female and an adult male to deuterons ( 2 H + ) in the energy range 10 MeV -1 TeV (0.01-1000 GeV). Coefficients were calculated using the Monte Carlo transport code MCNPX 2.7.C and BodyBuilder TM 1.3 anthropomorphic phantoms. Phantoms were modified to allow calculation of the effective dose to a Reference Person using tissues and tissue weighting factors from 1990 and 2007 recommendations of the International Commission on Radiological Protection (ICRP) and gray equivalent to selected tissues as recommended by the National Council on Radiation Protection and Measurements. Coefficients for the equivalent and effective dose incorporated a radiation weighting factor of 2. At 15 of 19 energies for which coefficients for the effective dose were calculated, coefficients based on ICRP 1990 and 2007 recommendations differed by < 3 %. The greatest difference, 47 %, occurred at 30 MeV. (authors)

Correlated linear response calculations of the C6 dispersion coefficients of hydrogen halides

Czech Academy of Sciences Publication Activity Database

Sauer, S. P. A.; Paidarová, Ivana

2007-01-01

Roč. 3, 2-4 (2007), s. 399-421 ISSN 1574-0404 R&D Projects: GA AV ČR IAA401870702 Institutional research plan: CEZ:AV0Z40400503 Keywords : hydrogen halides * C6 dospersion coefficients * van der Waals coefficients * polarizability at imaginary frequences * SOPPA Subject RIV: CF - Physical ; Theoretical Chemistry

Calculation of neutron fluence to dose equivalent conversion coefficients using GEANT4; Calculo de coeficientes de fluencia de neutrons para equivalente de dose individual utilizando o GEANT4

Energy Technology Data Exchange (ETDEWEB)

Ribeiro, Rosane M.; Santos, Denison de S.; Queiroz Filho, Pedro P. de; Mauricio, CLaudia L.P.; Silva, Livia K. da; Pessanha, Paula R., E-mail: rosanemribeiro@oi.com.br [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil)

2014-07-01

Fluence to dose equivalent conversion coefficients provide the basis for the calculation of area and personal monitors. Recently, the ICRP has started a revision of these coefficients, including new Monte Carlo codes for benchmarking. So far, little information is available about neutron transport below 10 MeV in tissue-equivalent (TE) material performed with Monte Carlo GEANT4 code. The objective of this work is to calculate neutron fluence to personal dose equivalent conversion coefficients, H{sub p} (10)/Φ, with GEANT4 code. The incidence of monoenergetic neutrons was simulated as an expanded and aligned field, with energies ranging between thermal neutrons to 10 MeV on the ICRU slab of dimension 30 x 30 x 15 cm{sup 3}, composed of 76.2% of oxygen, 10.1% of hydrogen, 11.1% of carbon and 2.6% of nitrogen. For all incident energy, a cylindrical sensitive volume is placed at a depth of 10 mm, in the largest surface of the slab (30 x 30 cm{sup 2}). Physic process are included for neutrons, photons and charged particles, and calculations are made for neutrons and secondary particles which reach the sensitive volume. Results obtained are thus compared with values published in ICRP 74. Neutron fluence in the sensitive volume was calculated for benchmarking. The Monte Carlo GEANT4 code was found to be appropriate to calculate neutron doses at energies below 10 MeV correctly. (author)

The local skin dose conversion coefficients of electrons, protons and alpha particles calculated using the Geant4 code.

Science.gov (United States)

Zhang, Bintuan; Dang, Bingrong; Wang, Zhuanzi; Wei, Wei; Li, Wenjian

2013-10-01

The skin tissue-equivalent slab reported in the International Commission on Radiological Protection (ICRP) Publication 116 to calculate the localised skin dose conversion coefficients (LSDCCs) was adopted into the Monte Carlo transport code Geant4. The Geant4 code was then utilised for computation of LSDCCs due to a circular parallel beam of monoenergetic electrons, protons and alpha particles electrons and alpha particles are found to be in good agreement with the results using the MCNPX code of ICRP 116 data. The present work thus validates the LSDCC values for both electrons and alpha particles using the Geant4 code.

Experimental determination of surface heat transfer coefficient in a dry ice-ethanol cooling bath using a numerical approach.

Science.gov (United States)

Santos, M V; Sansinena, M; Zaritzky, N; Chirife, J

BACKGROUND: Dry ice-ethanol bath (-78 degree C) have been widely used in low temperature biological research to attain rapid cooling of samples below freezing temperature. The prediction of cooling rates of biological samples immersed in dry ice-ethanol bath is of practical interest in cryopreservation. The cooling rate can be obtained using mathematical models representing the heat conduction equation in transient state. Additionally, at the solid cryogenic-fluid interface, the knowledge of the surface heat transfer coefficient (h) is necessary for the convective boundary condition in order to correctly establish the mathematical problem. The study was to apply numerical modeling to obtain the surface heat transfer coefficient of a dry ice-ethanol bath. A numerical finite element solution of heat conduction equation was used to obtain surface heat transfer coefficients from measured temperatures at the center of polytetrafluoroethylene and polymethylmetacrylate cylinders immersed in a dry ice-ethanol cooling bath. The numerical model considered the temperature dependence of thermophysical properties of plastic materials used. A negative linear relationship is observed between cylinder diameter and heat transfer coefficient in the liquid bath, the calculated h values were 308, 135 and 62.5 W/(m 2 K) for PMMA 1.3, PTFE 2.59 and 3.14 cm in diameter, respectively. The calculated heat transfer coefficients were consistent among several replicates; h in dry ice-ethanol showed an inverse relationship with cylinder diameter.

The functional correlation between rainfall rate and extinction coefficient for frequencies from 3 to 10 GHz

Science.gov (United States)

Jameson, A. R.

1990-01-01

The relationship between the rainfall rate (R) obtained from radiometric brightness temperatures and the extinction coefficient (k sub e) is investigated by computing the values of k sub e over a wide range of rainfall rates, for frequencies from 3 to 25 GHz. The results show that the strength of the relation between the R and the k sub e values exhibits considerable variation for frequencies at this range. Practical suggestions are made concerning the selection of particular frequencies for rain measurements to minimize the error in R determinations.

Sensitivity coefficients of reactor parameters in fast critical assemblies and uncertainty analysis

International Nuclear Information System (INIS)

Aoyama, Takafumi; Suzuki, Takayuki; Takeda, Toshikazu; Hasegawa, Akira; Kikuchi, Yasuyuki.

1986-02-01

Sensitivity coefficients of reactor parameters in several fast critical assemblies to various cross sections were calculated in 16 group by means of SAGEP code based on the generalized perturbation theory. The sensitivity coefficients were tabulated and the difference of sensitivity coefficients was discussed. Furthermore, the uncertainty of calculated reactor parameters due to cross section uncertainty were estimated using the sensitivity coefficients and cross section covariance data. (author)

Calculation of dose-rate conversion factors for external exposure to photons and electrons

International Nuclear Information System (INIS)

Kocher, D.C.

1978-01-01

Methods are presented for the calculation of dose-rate conversion factors for external exposure to photon and electron radiation from radioactive decay. A dose-rate conversion factor is defined as the dose-equivalent rate per unit radionuclide concentration. Exposure modes considered are immersion in contaminated air, immersion in contaminated water, and irradiation from a contaminated ground surface. For each radiation type and exposure mode, dose-rate conversion factors are derived for tissue-equivalent material at the body surface of an exposed individual. In addition, photon dose-rate conversion factors are estimated for 22 body organs. The calculations are based on the assumption that the exposure medium is infinite in extent and that the radionuclide concentration is uniform. The dose-rate conversion factors for immersion in contaminated air and water then follow from the requirement that all of the energy emitted in the radioactive decay is absorbed in the infinite medium. Dose-rate conversion factors for ground-surface exposure are calculated at a reference location above a smooth, infinite plane using the point-kernel integration method and known specific absorbed fractions for photons and electrons in air

Interpretation of biological-rate coefficients derived from radionuclide content, radionuclide concentration and specific activity experiments

International Nuclear Information System (INIS)

Vanderploeg, H.A.; Booth, R.S.

1976-01-01

Rigorous expressions are derived for the biological-rate coefficients (BRCs) determined from time-dependent measurements of three different dependent variables of radionuclide tracer experiments. These variables, which apply to a single organism, are radionuclide content, radionuclide concentration and specific activity. The BRCs derived from these variables have different mathematical expressions and, for high growth rates, their numerical values can be quite different. The precise mathematical expressions for the BRCs are presented here to aid modelers in selecting the correct parameters for their models and to aid experiments in interpreting their results. The usefulness of these three variables in quantifying elemental uptakes and losses by organisms is discussed. (U.K.)

Comparison of rotational temperature derived from ground-based OH airglow observations with TIMED/SABER to evaluate the Einstein Coefficients

Science.gov (United States)

Liu, W.; Xu, J.; Smith, A. K.; Yuan, W.

2017-12-01

Ground-based observations of the OH(9-4, 8-3, 6-2, 5-1, 3-0) band airglows over Xinglong, China (40°24'N, 117°35'E) from December 2011 to 2014 are used to calculate rotational temperatures. The temperatures are calculated using five commonly used Einstein coefficient datasets. The kinetic temperature from TIMED/SABER is completely independent of the OH rotational temperature. SABER temperatures are weighted vertically by weighting functions calculated for each emitting vibrational state from two SABER OH volume emission rate profiles. By comparing the ground-based OH rotational temperature with SABER's, five Einstein coefficient datasets are evaluated. The results show that temporal variations of the rotational temperatures are well correlated with SABER's; the linear correlation coefficients are higher than 0.72, but the slopes of the fit between the SABER and rotational temperatures are not equal to 1. The rotational temperatures calculated using each set of Einstein coefficients produce a different bias with respect to SABER; these are evaluated over each of vibrational levels to assess the best match. It is concluded that rotational temperatures determined using any of the available Einstein coefficient datasets have systematic errors. However, of the five sets of coefficients, the rotational temperature derived with the Langhoff et al.'s (1986) set is most consistent with SABER. In order to get a set of optimal Einstein coefficients for rotational temperature derivation, we derive the relative values from ground-based OH spectra and SABER temperatures statistically using three year data. The use of a standard set of Einstein coefficients will be beneficial for comparing rotational temperatures observed at different sites.

Experimental measurement of the interfacial heat transfer coefficients of subcooled flow boiling using micro-thermocouple and double directional images

International Nuclear Information System (INIS)

Seong-Jin Kim; Goon-Cherl Park

2005-01-01

Full text of publication follows: Models or correlations for phase interface are needed to analyze the multi-phase flow. Interfacial heat transfer coefficients are important to constitute energy equation of multi-phase flow, specially. In subcooled boiling flow, bubble condensation at the bubble-liquid interface is a major mechanism of heat transfer within bulk subcooled liquid. Bubble collapse rates and temperatures of each phase are needed to determine the interfacial heat transfer coefficient for bubble condensation. Bubble collapse rates were calculated through image processing in single direction, generally. And in case of liquid bulk temperature, which has been obtained by general temperature sensor such as thermocouple, was used. However, multi-directional images are needed to analyze images due to limitations of single directional image processing. Also, temperature sensor, which has a fast response time, must be used to obtain more accurate interfacial heat transfer coefficient. Low pressure subcooled water flow experiments using micro-thermocouple and double directional image processing with mirrors were conducted to investigate bubble condensation phenomena and to modify interfacial heat transfer correlation. Experiments were performed in a vertical subcooled boiling flow of a rectangular channel. Bubble condensing traces with respect to time were recorded by high speed camera in double direction and bubble collapse rates were calculated by processing recorded digital images. Temperatures were measured by micro-thermocouple, which is a K-type with a 12.7 μm diameter. The liquid temperature was estimated by the developed algorithm to discriminate phases and find each phase temperature in the measured temperature including both liquid and bubble temperature. The interfacial heat transfer coefficient for bubble condensation was calculated from the bubble collapse rates and the estimated liquid temperature, and its correlation was modified. The modified

Tritons at energies of 10 MeV to 1 TeV: Conversion coefficients for fluence-to-absorbed dose, equivalent dose, effective dose, and gray equivalent, calculated using Monte Carlo radiation transport code MCNPX 2.7.C

International Nuclear Information System (INIS)

Copeland, K.; Parker, D. E.; Friedberg, W.

2010-01-01

Conversion coefficients were calculated for fluence-to-absorbed dose, fluence-to-equivalent dose, fluence-to-effective dose and fluence-to-gray equivalent for isotropic exposure of an adult female and an adult male to tritons ( 3 H + ) in the energy range of 10 MeV to 1 TeV (0.01-1000 GeV). Coefficients were calculated using Monte Carlo transport code MCNPX 2.7.C and BodyBuilder TM 1.3 anthropomorphic phantoms. Phantoms were modified to allow calculation of effective dose to a Reference Person using tissues and tissue weighting factors from 1990 and 2007 recommendations of the International Commission on Radiological Protection (ICRP) and calculation of gray equivalent to selected tissues as recommended by the National Council on Radiation Protection and Measurements. At 15 of the 19 energies for which coefficients for effective dose were calculated, coefficients based on ICRP 2007 and 1990 recommendations differed by less than 3%. The greatest difference, 43%, occurred at 30 MeV. Published by Oxford Univ. Press on behalf of the US Government 2010. (authors)

The influence of aerodynamic coefficients on the elements of classic projectile paths

Directory of Open Access Journals (Sweden)

Damir D. Jerković

2011-04-01

Full Text Available The article deals with the results of the research on the influence of aerodynamic coefficient values on the trajectory elements and the stability parameters of classic axisymmetric projectiles. It presents the characteristic functions of aerodynamic coefficients with regard to aerodynamic parameters and the projectile body shape. The trajectory elements of the model of classic axisymmetric projectiles and the analyses of their changes were presented with respect to the aerodynamic coefficient values. Introduction Classic axisymmetric projectiles fly through atmosphere using muzzle velocity as initial energy resource, so the aerodynamic force and moment have the most significant influence on the motion of projectiles. The aerodynamic force and moment components represented as aerodynamic coefficients depend on motion velocity i. e. flow velocity, the flow features produced by projectile shape and position in the flow, and angular velocity (rate of the body. The functional dependence of aerodynamic coefficients on certain influential parameters, such as angle of attack and angular velocity components is expressed by the derivative of aerodynamic coefficients. The determination of aerodynamic coefficients and derivatives enables complete definition of the aerodynamic force and moment acting on the classic projectile. The projectile motion problem is considered in relation to defining the projectile stability parameters and the conditions under which the stability occurs. The comparative analyses of aerodynamic coefficient values obtained by numerical methods, semi empirical calculations and experimental research give preliminary evaluation of the quality of the determined values. The flight simulation of the motion of a classic axisymetric projectile, which has the shape defined by the aerodynamic coefficient values, enables the comparative analyses of the trajectory elements and stability characteristics. The model of the classic projectile

Apparent Coefficient of Friction of Wheat on Denim.

Science.gov (United States)

Schwab, Charles V

2017-07-31

Calculation of the extraction force for a grain entrapment victim requires a coefficient of friction between the grain and the surface of the victim. Because denim is a common fabric for the work clothes that cover entrapment victims, the coefficient of friction between grain and denim becomes necessary. The purpose of this research was to calculate the apparent coefficient of friction of wheat on denim fabric using a proven procedure. The expectation is to improve the current understanding of conditions that influence extraction forces for victims buried in wheat. The apparent coefficient of friction of wheat on denim fabric was calculated to be 0.167 with a standard deviation of ±0.013. The wheat had a moisture content of 10.7% (w.b.) and bulk density of 778.5 kg m-3. The apparent coefficient of friction of wheat on denim was not significantly affected by pull speeds of 0.004, 0.008, and 0.021 mm s-1 nor normal grain pressures of 3.2, 4.8, 6.3, 7.9, and 11.1 kPa. This is a beginning of understanding the conditions that influence the extraction forces for grain entrapment victims. Copyright© by the American Society of Agricultural Engineers.

Riesz frames and approximation of the frame coefficients

DEFF Research Database (Denmark)

Casazza, P.; Christensen, Ole

1998-01-01

A frame is a fmaily {f i } i=1 ∞ of elements in a Hilbert space with the property that every element in can be written as a (infinite) linear combination of the frame elements. Frame theory describes how one can choose the corresponding coefficients, which are called frame coefficients. From...... the mathematical point of view this is gratifying, but for applications it is a problem that the calculation requires inversion of an operator on . The projection method is introduced in order to avoid this problem. The basic idea is to consider finite subfamilies {f i } i=1 n of the frame and the orthogonal...... projection Pn onto its span. For has a representation as a linear combination of fi, i=1,2,..., n and the corresponding coefficients can be calculated using finite dimensional methods. We find conditions implying that those coefficients converge to the correct frame coefficients as n→∞, in which case we have...

Rating of Dynamic Coefficient for Simple Beam Bridge Design on High-Speed Railways

Science.gov (United States)

Diachenko, Leonid; Benin, Andrey; Smirnov, Vladimir; Diachenko, Anastasia

2018-06-01

The aim of the work is to improve the methodology for the dynamic computation of simple beam spans during the impact of high-speed trains. Mathematical simulation utilizing numerical and analytical methods of structural mechanics is used in the research. The article analyses parameters of the effect of high-speed trains on simple beam spanning bridge structures and suggests a technique of determining of the dynamic index to the live load. Reliability of the proposed methodology is confirmed by results of numerical simulation of high-speed train passage over spans with different speeds. The proposed algorithm of dynamic computation is based on a connection between maximum acceleration of the span in the resonance mode of vibrations and the main factors of stress-strain state. The methodology allows determining maximum and also minimum values of the main efforts in the construction that makes possible to perform endurance tests. It is noted that dynamic additions for the components of the stress-strain state (bending moments, transverse force and vertical deflections) are different. This condition determines the necessity for differentiated approach to evaluation of dynamic coefficients performing design verification of I and II groups of limiting state. The practical importance: the methodology of determining the dynamic coefficients allows making dynamic calculation and determining the main efforts in split beam spans without numerical simulation and direct dynamic analysis that significantly reduces the labour costs for design.

Calculation method for gamma-dose rates from spherical puffs

International Nuclear Information System (INIS)

Thykier-Nielsen, S.; Deme, S.; Lang, E.

1993-05-01

The Lagrangian puff-models are widely used for calculation of the dispersion of atmospheric releases. Basic output from such models are concentrations of material in the air and on the ground. The most simple method for calculation of the gamma dose from the concentration of airborne activity is based on semi-infinite cloud model. This method is however only applicable for points far away from the release point. The exact calculation of the cloud dose using the volume integral requires significant computer time. The volume integral for the gamma dose could be approximated by using the semi-infinite cloud model combined with correction factors. This type of calculation procedure is very fast, but usually the accuracy is poor due to the fact that the same correction factors are used for all isotopes. The authors describe a more elaborate correction method. This method uses precalculated values of the gamma-dose rate as a function of the puff dispersion parameter (δ p ) and the distance from the puff centre for four energy groups. The release of energy for each radionuclide in each energy group has been calculated and tabulated. Based on these tables and a suitable interpolation procedure the calculation of gamma doses takes very short time and is almost independent of the number of radionuclides. (au) (7 tabs., 7 ills., 12 refs.)

Reaction-rate coefficients, high-energy ions slowing-down, and power balance in a tokamak fusion reactor plasma

International Nuclear Information System (INIS)

Tone, Tatsuzo

1978-07-01

Described are the reactivity coefficient of D-T fusion reaction, slowing-down processes of deuterons injected with high energy and 3.52 MeV alpha particles generated in D-T reaction, and the power balance in a Tokamak reactor plasma. Most of the results were obtained in the first preliminary design of JAERI Experimental Fusion Reactor (JXFR) driven with stationary neutral beam injection. A manual of numerical computation program ''BALTOK'' developed for the calculations is given in the appendix. (auth.)

Artificial Neural Networks-Based Software for Measuring Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters.

Science.gov (United States)

Liu, Zhijian; Liu, Kejun; Li, Hao; Zhang, Xinyu; Jin, Guangya; Cheng, Kewei

2015-01-01

Measurements of heat collection rate and heat loss coefficient are crucial for the evaluation of in service water-in-glass evacuated tube solar water heaters. However, conventional measurement requires expensive detection devices and undergoes a series of complicated procedures. To simplify the measurement and reduce the cost, software based on artificial neural networks for measuring heat collection rate and heat loss coefficient of water-in-glass evacuated tube solar water heaters was developed. Using multilayer feed-forward neural networks with back-propagation algorithm, we developed and tested our program on the basis of 915 measured samples of water-in-glass evacuated tube solar water heaters. This artificial neural networks-based software program automatically obtained accurate heat collection rate and heat loss coefficient using simply "portable test instruments" acquired parameters, including tube length, number of tubes, tube center distance, heat water mass in tank, collector area, angle between tubes and ground and final temperature. Our results show that this software (on both personal computer and Android platforms) is efficient and convenient to predict the heat collection rate and heat loss coefficient due to it slow root mean square errors in prediction. The software now can be downloaded from http://t.cn/RLPKF08.

Diffusion Coefficient Calculations With Low Order Legendre Polynomial and Chebyshev Polynomial Approximation for the Transport Equation in Spherical Geometry

International Nuclear Information System (INIS)

Yasa, F.; Anli, F.; Guengoer, S.

2007-01-01

We present analytical calculations of spherically symmetric radioactive transfer and neutron transport using a hypothesis of P1 and T1 low order polynomial approximation for diffusion coefficient D. Transport equation in spherical geometry is considered as the pseudo slab equation. The validity of polynomial expansionion in transport theory is investigated through a comparison with classic diffusion theory. It is found that for causes when the fluctuation of the scattering cross section dominates, the quantitative difference between the polynomial approximation and diffusion results was physically acceptable in general

Lambda-guided calculation method (LGC method) for xenon/CT CBF

Energy Technology Data Exchange (ETDEWEB)

Sase, Shigeru [Anzai Medical Co., Ltd., Tokyo (Japan); Honda, Mitsuru; Kushida, Tsuyoshi; Seiki, Yoshikatsu; Machida, Keiichi; Shibata, Iekado [Toho Univ., Tokyo (Japan). School of Medicine

2001-12-01

A quantitative CBF calculation method for xenon/CT was developed by logically estimating time-course change rate (rate constant) of arterial xenon concentration from that of end-tidal xenon concentration. A single factor ({gamma}) was introduced to correlate the end-tidal rate constant (Ke) with the arterial rate constant (Ka) in a simplified equation. This factor ({gamma}) is thought to reflect the diffusing capacity of the lung for xenon. When an appropriate value is given to {gamma}, it is possible to calculate the arterial rate constant (Calculated Ka) from Ke. To determine {gamma} for each xenon/CT CBF examination, a procedure was established which utilizes the characteristics of white matter lambda; lambda refers to xenon brain-blood partition coefficient. Xenon/CT studies were performed on four healthy volunteers. Hemispheric CBF values (47.0{+-}9.0 ml/100 g/min) with use of Calculated Ka were close to the reported normative values. For a 27-year-old healthy man, the rate constant for the common carotid artery was successfully measured and nearly equal to Calculated Ka. The authors conclude the method proposed in this work, lambda-guided calculation method, could make xenon/CT CBF substantially reliable and quantitative by effective use of end-tidal xenon. (author)

Lambda-guided calculation method (LGC method) for xenon/CT CBF

International Nuclear Information System (INIS)

Sase, Shigeru; Honda, Mitsuru; Kushida, Tsuyoshi; Seiki, Yoshikatsu; Machida, Keiichi; Shibata, Iekado

2001-01-01

A quantitative CBF calculation method for xenon/CT was developed by logically estimating time-course change rate (rate constant) of arterial xenon concentration from that of end-tidal xenon concentration. A single factor (γ) was introduced to correlate the end-tidal rate constant (Ke) with the arterial rate constant (Ka) in a simplified equation. This factor (γ) is thought to reflect the diffusing capacity of the lung for xenon. When an appropriate value is given to γ, it is possible to calculate the arterial rate constant (Calculated Ka) from Ke. To determine γ for each xenon/CT CBF examination, a procedure was established which utilizes the characteristics of white matter lambda; lambda refers to xenon brain-blood partition coefficient. Xenon/CT studies were performed on four healthy volunteers. Hemispheric CBF values (47.0±9.0 ml/100 g/min) with use of Calculated Ka were close to the reported normative values. For a 27-year-old healthy man, the rate constant for the common carotid artery was successfully measured and nearly equal to Calculated Ka. The authors conclude the method proposed in this work, lambda-guided calculation method, could make xenon/CT CBF substantially reliable and quantitative by effective use of end-tidal xenon. (author)