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Sample records for activity coefficients calculated

  1. Infinite dilution activity coefficients from ab initio solvation calculations

    SciTech Connect

    Lin, S.T.; Sandler, S.I.

    1999-12-01

    A Group Contribution Solvation (GCS) model was developed to calculate infinite dilution activity coefficients ({gamma}{sup {chi}}) based on modern computational chemistry. The GCS model results in an average error of 7% in {gamma}{sup {chi}} for the limited number of data points among water, n-hexane, acetonitrile and n-octanol, whereas the errors are 47% and 52% with the UNIFAC model and the modified UNIFAC model, respectively. GCS was also used to calculate infinite dilution partition coefficients, which can be used to determine how a dilute solute partitions between two solvents. Solutes were examined in three different liquid-liquid systems: water/n-hexane, water/acetonitrile, and water/n-octanol. With GCS, the average errors are 22% (for 18 solutes), 18% (for 14 solutes) and 14% (for 15 solutes) for these solvent systems, while comparable errors are 237%, 286% and 226% with UNIFAC; and 342%, 414% and 306% with modified UNIFAC. The GCS model is a powerful new tool to predict the octanol-water partition coefficients.

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

    SciTech Connect

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

    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

  3. Calculator program set up for film coefficients

    SciTech Connect

    Gracey, J.O.; Teter, D.L.

    1982-11-15

    Describes a mechanized computation scheme for the film coefficients used in heat transfer calculations designed for the Texas Instruments TI-59 programmable calculator. Presents tables showing application conditions (small diagram included) and the corresponding heat transfer equations for 10 heat flow situations; symbols used; user instructions, a complete film coefficient program; and storage assignments. Example problem and corresponding printout are given.

  4. A new method for calculating loss coefficients

    SciTech Connect

    Chang, Y.C.; Yang, W.T.; Liu, C.C. . Dept. of Electrical Engineering)

    1994-08-01

    A method is proposed which avoids many limitations associated with traditional B-coefficient loss coefficient calculation. The proposed method, unlike the traditional B-coefficient method, is very fast and can handle line outages. The method utilizes network sensitivity factors which are established from DC load flow solutions. Line outage distribution factors (ODF's) are formulated using changes in network power generations to simulate the outaged line from the network. The method avoids the use of complicated reference frame transformations based upon Kron's tensor analysis. The necessity of data normalization used in least squares and the evaluation of the slope of [theta][sub j] versus PG[sub n] is not necessary with the proposed method. Using IEEE standard 14-bus and 30-bus systems, the method's results are compared against results obtained from an AC load flow program (LFED). The method's solution speed is compared to that of the LFED method, the base case database method and the conventional B-coefficient method based on A[sub jn]-factor. The proposed method is easy to implement and, when compared to other methods, has exhibited good accuracy and rapid execution times. The method is well suited to on-line dispatch applications.

  5. Individual activity coefficients of a solvent primitive model electrolyte calculated from the inverse grand-canonical Monte Carlo simulation and MSA theory

    NASA Astrophysics Data System (ADS)

    Lamperski, S.; Płuciennik, M.

    2011-01-01

    The recently developed inverse grand-canonical Monte Carlo technique (IGCMC) (S. Lamperski. Molecular Simulation 33, 1193 (2007)) and the MSA theory are applied to calculate the individual activity coefficients of ions and solvent for a solvent primitive model (SPM) electrolyte. In the SPM electrolyte model the anions, cations and solvent molecules are represented by hard spheres immersed in a dielectric continuum whose permittivity is equal to that of the solvent. The ions have a point electric charge embedded at the centre. A simple 1:1 aqueous electrolyte is considered. The ions are hydrated while the water molecules form clusters modelled by hard spheres of diameter d s. The diameter d s depends on the dissolved salt and is determined by fitting the mean activity coefficient ln γ ± calculated from IGCMC and from the MSA to the experimental data. A linear correlation is observed between d s and the Marcus parameter ΔG HB, which describes the ion influence on the water association.

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

    SciTech Connect

    Myint, P. C.; Hao, Y.; Firoozabadi, A.

    2015-03-27

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

  7. Theoretical calculation of Joule-Thomson coefficient by using third virial coefficient

    NASA Astrophysics Data System (ADS)

    Mamedov, Bahtiyar Akber; Somuncu, Elif; Askerov, Iskender M.

    2017-02-01

    The Joule-Thomson coefficient has been theoretical investigated by using third virial coefficient. Established expressions enable us accurate and rapid calculations of Joule-Thomson coefficient. As seen from numerical results the analytical expressions for third virial coefficients are a very useful, giving a very fast method to calculate other thermodynamics properties of gasses. As an example, the calculation results have been successfully tested by using various literature data.

  8. In Silico Calculation of Infinite Dilution Activity Coefficients of Molecular Solutes in Ionic Liquids: Critical Review of Current Methods and New Models Based on Three Machine Learning Algorithms.

    PubMed

    Paduszyński, Kamil

    2016-08-22

    The aim of the paper is to address all the disadvantages of currently available models for calculating infinite dilution activity coefficients (γ(∞)) of molecular solutes in ionic liquids (ILs)-a relevant property from the point of view of many applications of ILs, particularly in separations. Three new models are proposed, each of them based on distinct machine learning algorithm: stepwise multiple linear regression (SWMLR), feed-forward artificial neural network (FFANN), and least-squares support vector machine (LSSVM). The models were established based on the most comprehensive γ(∞) data bank reported so far (>34 000 data points for 188 ILs and 128 solutes). Following the paper published previously [J. Chem. Inf. Model 2014, 54, 1311-1324], the ILs were treated in terms of group contributions, whereas the Abraham solvation parameters were used to quantify an impact of solute structure. Temperature is also included in the input data of the models so that they can be utilized to obtain temperature-dependent data and thus related thermodynamic functions. Both internal and external validation techniques were applied to assess the statistical significance and explanatory power of the final correlations. A comparative study of the overall performance of the investigated SWMLR/FFANN/LSSVM approaches is presented in terms of root-mean-square error and average absolute relative deviation between calculated and experimental γ(∞), evaluated for different families of ILs and solutes, as well as between calculated and experimental infinite dilution selectivity for separation problems benzene from n-hexane and thiophene from n-heptane. LSSVM is shown to be a method with the lowest values of both training and generalization errors. It is finally demonstrated that the established models exhibit an improved accuracy compared to the state-of-the-art model, namely, temperature-dependent group contribution linear solvation energy relationship, published in 2011 [J. Chem

  9. Methods of Calculation of a Friction Coefficient: Application to Nanotubes

    NASA Astrophysics Data System (ADS)

    Servantie, J.; Gaspard, P.

    2003-10-01

    In this Letter we develop theoretical and numerical methods to calculate the dynamic friction coefficient. The theoretical method is based on an adiabatic approximation which allows us to express the dynamic friction coefficient in terms of the time integral of the autocorrelation function of the force between both sliding objects. The motion of the objects and the autocorrelation function can be numerically calculated by molecular-dynamics simulations. We have successfully applied these methods to the evaluation of the dynamic friction coefficient of the relative motion of two concentric carbon nanotubes. The dynamic friction coefficient is shown to increase with the temperature.

  10. Calculation and application of combined diffusion coefficients in thermal plasmas

    NASA Astrophysics Data System (ADS)

    Murphy, Anthony B.

    2014-03-01

    The combined diffusion coefficient method is widely used to treat the mixing and demixing of different plasma gases and vapours in thermal plasmas, such as welding arcs and plasma jets. It greatly simplifies the treatment of diffusion for many gas mixtures without sacrificing accuracy. Here, three subjects that are important in the implementation of the combined diffusion coefficient method are considered. First, it is shown that different expressions for the combined diffusion coefficients, arising from different definitions for the stoichiometric coefficients that assign the electrons to the two gases, are equivalent. Second, an approach is presented for calculating certain partial differential terms in the combined temperature and pressure diffusion coefficients that can cause difficulties. Finally, a method for applying the combined diffusion coefficients in computational models, which typically require diffusion to be expressed in terms of mass fraction gradients, is given.

  11. Calculation of the standard partial molal thermodynamic properties of KCl{sup 0} and activity coefficients of aqueous KCl at temperatures and pressures to 1000{degree}C and 5 kbar

    SciTech Connect

    Pokrovskii, V.A.; Helgeson, H.C.

    1997-06-01

    Regression of experimental activity coefficient and dissociation constant data reported in the literature with the Hueckel and Setchenow equations and the revised HKF equations of state generated parameters and thermodynamic properties of dissociated KCl and KCl{sup 0} at 25{degrees}C and bar that can be used to calculate the standard partial molal thermodynamic properties of KCl{sup 0} and the activity coefficients of KCl at temperatures and pressures to 1000{degrees}C and 5 kbar. 46 refs., 6 figs., 4 tabs.

  12. Efficient calculation of atomic rate coefficients in dense plasmas

    NASA Astrophysics Data System (ADS)

    Aslanyan, Valentin; Tallents, Greg J.

    2017-03-01

    Modelling electron statistics in a cold, dense plasma by the Fermi-Dirac distribution leads to complications in the calculations of atomic rate coefficients. The Pauli exclusion principle slows down the rate of collisions as electrons must find unoccupied quantum states and adds a further computational cost. Methods to calculate these coefficients by direct numerical integration with a high degree of parallelism are presented. This degree of optimization allows the effects of degeneracy to be incorporated into a time-dependent collisional-radiative model. Example results from such a model are presented.

  13. A Simple Method for Calculating Clebsch-Gordan Coefficients

    ERIC Educational Resources Information Center

    Klink, W. H.; Wickramasekara, S.

    2010-01-01

    This paper presents a simple method for calculating Clebsch-Gordan coefficients for the tensor product of two unitary irreducible representations (UIRs) of the rotation group. The method also works for multiplicity-free irreducible representations appearing in the tensor product of any number of UIRs of the rotation group. The generalization to…

  14. NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

    NASA Technical Reports Server (NTRS)

    McBride, Bonnie J.; Zehe, Michael J.; Gordon, Sanford

    2002-01-01

    This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

  15. SCALE Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

    DOE PAGES

    Perfetti, Christopher M.; Rearden, Bradley T.; Martin, William R.

    2016-02-25

    Sensitivity coefficients describe the fractional change in a system response that is induced by changes to system parameters and nuclear data. The Tools for Sensitivity and UNcertainty Analysis Methodology Implementation (TSUNAMI) code within the SCALE code system makes use of eigenvalue sensitivity coefficients for an extensive number of criticality safety applications, including quantifying the data-induced uncertainty in the eigenvalue of critical systems, assessing the neutronic similarity between different critical systems, and guiding nuclear data adjustment studies. The need to model geometrically complex systems with improved fidelity and the desire to extend TSUNAMI analysis to advanced applications has motivated the developmentmore » of a methodology for calculating sensitivity coefficients in continuous-energy (CE) Monte Carlo applications. The Contributon-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) and Iterated Fission Probability (IFP) eigenvalue sensitivity methods were recently implemented in the CE-KENO framework of the SCALE code system to enable TSUNAMI-3D to perform eigenvalue sensitivity calculations using continuous-energy Monte Carlo methods. This work provides a detailed description of the theory behind the CLUTCH method and describes in detail its implementation. This work explores the improvements in eigenvalue sensitivity coefficient accuracy that can be gained through the use of continuous-energy sensitivity methods and also compares several sensitivity methods in terms of computational efficiency and memory requirements.« less

  16. SCALE Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

    SciTech Connect

    Perfetti, Christopher M.; Rearden, Bradley T.; Martin, William R.

    2016-02-25

    Sensitivity coefficients describe the fractional change in a system response that is induced by changes to system parameters and nuclear data. The Tools for Sensitivity and UNcertainty Analysis Methodology Implementation (TSUNAMI) code within the SCALE code system makes use of eigenvalue sensitivity coefficients for an extensive number of criticality safety applications, including quantifying the data-induced uncertainty in the eigenvalue of critical systems, assessing the neutronic similarity between different critical systems, and guiding nuclear data adjustment studies. The need to model geometrically complex systems with improved fidelity and the desire to extend TSUNAMI analysis to advanced applications has motivated the development of a methodology for calculating sensitivity coefficients in continuous-energy (CE) Monte Carlo applications. The Contributon-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) and Iterated Fission Probability (IFP) eigenvalue sensitivity methods were recently implemented in the CE-KENO framework of the SCALE code system to enable TSUNAMI-3D to perform eigenvalue sensitivity calculations using continuous-energy Monte Carlo methods. This work provides a detailed description of the theory behind the CLUTCH method and describes in detail its implementation. This work explores the improvements in eigenvalue sensitivity coefficient accuracy that can be gained through the use of continuous-energy sensitivity methods and also compares several sensitivity methods in terms of computational efficiency and memory requirements.

  17. Calculation of Diffusion Coefficients from Bounce Resonance with Magnetosonic Waves

    NASA Astrophysics Data System (ADS)

    Tao, X.; Li, X.; Lu, Q.; Dai, L.

    2015-12-01

    Theoretical bounce resonance diffusion coefficients for interactions between electrons and magnetosonic waves are calculated and validated using guiding-center test particle simulations. First, we compare the theoretical diffusion coefficients of Roberts and Schulz with test particle simulations and find perfect agreement. However, the theoretical diffusion coefficients of Roberts and Schulz assume waves to be present on the whole trajectories of particles; therefore, they are not directly applicable to magnetosonic waves, which are found to be confined to equatorial regions from observations. Second, we derive a new set of bounce-resonance diffusion coefficients, taking into consideration the equatorial confinement of magnetosonic waves. These new diffusion coefficients are also validated by test particle simulations. Using a previously published magnetosonic wave model, our results demonstrate that bounce-resonance diffusion mainly results in strong pitch angle scattering of energetic electrons even with a moderate wave amplitude of 50 pT. We conclude that bounce-resonance diffusion plays an important role in relativistic electron dynamics and should be incorporated into global radiation belt modeling.

  18. Theoretical calculation of heat capacity by using third virial coefficient

    NASA Astrophysics Data System (ADS)

    Mamedov, Bahtiyar Akber; Somuncu, Elif

    2017-02-01

    We have presented a new formula to determine the heat capacity for real gaseous. This formula is a simple and more accurate analytical approximation for heat capacity using third virial coefficient over Lennard-Jones (12-6) potential. The calculation results of heat capacity show a good agreement with the data in the literature. The consistency of results demonstrates that the proposed formula is applicable to real gaseous.

  19. Second virial coefficient calculations for square-well chain molecules

    SciTech Connect

    Wichert, J.M.; Hall, C.K. . Dept. of Chemical Engineering)

    1994-05-09

    The second virial coefficient, B[sub 2], has been calculated for square-well chain molecules of lengths n = 2--50 and well widths of [lambda] = 0.25--1.0 by Monte Carlo integration. The theta temperature, at which B[sub 2] = 0, is independent of chain length around [lambda] = 0.5, increases with chain length for [lambda] > 0.5, and decreases with chain length for [lambda] < 0.5. A scaling relation, T[sub [theta

  20. Calculation of electronic transport coefficients of Ag and Au plasma

    SciTech Connect

    Apfelbaum, E. M.

    2011-12-15

    The thermoelectric transport coefficients of silver and gold plasma have been calculated within the relaxation-time approximation. We considered temperatures of 10-100 kK and densities of {rho} < or approx. 1 g/cm{sup 3}. The plasma composition was calculated using a corresponding system of coupled mass action laws, including the atom ionization up to +4. For momentum cross sections of electron-atom scattering we used the most accurate expressions available. The results of our modeling have been compared with other researchers' data whenever possible.

  1. NUMERICAL CALCULATION OF MAGNETOBREMSSTRAHLUNG EMISSION AND ABSORPTION COEFFICIENTS

    SciTech Connect

    Leung, Po Kin; Gammie, Charles F.; Noble, Scott C. E-mail: gammie@illinois.edu

    2011-08-10

    Magnetobremsstrahlung (MBS) emission and absorption play a role in many astronomical systems. We describe a general numerical scheme for evaluating MBS emission and absorption coefficients for both polarized and unpolarized light in a plasma with a general distribution function. Along the way we provide an accurate scheme for evaluating Bessel functions of high order. We use our scheme to evaluate the accuracy of earlier fitting formulae and approximations. We also provide an accurate fitting formula for mildly relativistic (kT/(m{sub e}c{sup 2}) {approx}> 0.5) thermal electron emission (and therefore absorption). Our scheme is too slow, at present, for direct use in radiative transfer calculations but will be useful for anyone seeking to fit emission or absorption coefficients in a particular regime.

  2. Calculation of Dynamic Coefficients for Multiwound Foil Bearings

    NASA Astrophysics Data System (ADS)

    Feng, Kai; Kaneko, Shigehiko

    Dynamic performance of multiwound foil bearings with the effects of foil local deflection is investigated. The foils, separated and supported by projections on the ir surface are treated as thin plates. Deflections of the foils are solved with a finite element model. The air pressure is calculated with the Reynolds' equation by treating the lubricant as an isothermal idea gas. The effects of foils are simulated with the deflection of top foil added to the film thickness. A finite difference computer program is developed to solve the Reynolds equation and the elastic deflection equation, simultaneously. Perturbation method is used to determine the dynamic coefficients. The effects of foil deflection is discussed by comparing the dynamic coefficients of a foil bearing and a rigid bearing. Experimental data from a test rig supported by two multiwound foil bearings are used to validate this numerical solution.

  3. Calculation of NaCl, KCl and LiCl Salts Activity Coefficients in Polyethylene Glycol (PEG4000)-Water System Using Modified PHSC Equation of State, Extended Debye-Hückel Model and Pitzer Model

    NASA Astrophysics Data System (ADS)

    Marjani, Azam

    2016-07-01

    For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.

  4. Photolysis Rate Coefficient Calculations in Support of SOLVE II

    NASA Technical Reports Server (NTRS)

    Swartz, William H.

    2005-01-01

    A quantitative understanding of photolysis rate coefficients (or "j-values") is essential to determining the photochemical reaction rates that define ozone loss and other crucial processes in the atmosphere. j-Values can be calculated with radiative transfer models, derived from actinic flux observations, or inferred from trace gas measurements. The primary objective of the present effort was the accurate calculation of j-values in the Arctic twilight along NASA DC-8 flight tracks during the second SAGE III Ozone Loss and Validation Experiment (SOLVE II), based in Kiruna, Sweden (68 degrees N, 20 degrees E) during January-February 2003. The JHU/APL radiative transfer model was utilized to produce a large suite of j-values for photolysis processes (over 70 reactions) relevant to the upper troposphere and lower stratosphere. The calculations take into account the actual changes in ozone abundance and apparent albedo of clouds and the Earth surface along the aircraft flight tracks as observed by in situ and remote sensing platforms (e.g., EP-TOMS). A secondary objective was to analyze solar irradiance data from NCAR s Direct beam Irradiance Atmospheric Spectrometer (DIAS) on-board the NASA DC-8 and to start the development of a flexible, multi-species spectral fitting technique for the independent retrieval of O3,O2.02, and aerosol optical properties.

  5. Calculation of the Kirchhoff coefficients for the Helmholtz resonator

    NASA Astrophysics Data System (ADS)

    Brüning, J.; Martin, G.; Pavlov, B.

    2009-06-01

    A Helmholtz resonator is a shell Ωshell separating a compact cavity Ωint from a noncompact outer domain Ωout. A small opening Ω δ in the shell connects the cavity with the outer domain, causing the transformation of real eigenfrequencies of the Neumann Laplacian in the cavity into the complex scattering frequencies of the full spectral problem for the Neumann Laplacian on Ω = ℝ3Ωshell. The Kirchhoff model of 1882, see [21], gives a convenient ansatz Ψ _{out} (x,ν ,λ ) = Ψ _{out}^N (x,ν ,λ ) + A_{out} G_{out}^N (x,a,λ ), x in Ω _{out} , for the approximate calculation of the outer component of the scattered wave of the full spectral problem on Ω in terms of the scattered wave Ψ{out/ N } ( x, ν, λ) and the Green function G {out/ N }( x, a, λ) of the Neumann Laplacian on the outer domain, with a pole at the pointwise opening Ω δ ≈ a. In this paper, we suggest an explicit formula for the Kirchhoff coefficient A out, based on the construction of a fitted solvable model for the Helmholtz resonator with a narrow short channel Ω δ connecting the cavity with the outer domain. The correcting term of the scattering matrix of the model serves as a rational approximation, on a certain spectral interval, for the correcting term of the full scattering matrix of the Helmholtz resonator.

  6. Coefficients for calculating thermodynamic and transport properties of individual species

    NASA Technical Reports Server (NTRS)

    Mcbride, Bonnie J.; Gordon, Sanford; Reno, Martin A.

    1993-01-01

    Libraries of thermodynamic data and transport properties are given for individual species in the form of least-squares coefficients. Values of C(sup 0)(sub p)(T), H(sup 0)(T), and S(sup 0)(T) are available for 1130 solid, liquid, and gaseous species. Viscosity and thermal conductivity data are given for 155 gases. The original C(sup 0)(sub p)(T) values were fit to a fourth-order polynomial with integration constants for H(sup 0)(T) and S(sup 0)(T). For each species the integration constant for H(sup 0)(T) includes the heat of formation. Transport properties have a different functional form. The temperature range for most of the data is 300 to 5000 K, although some of the newer thermodynamic data have a range of 200 to 6000 K. Because the species are mainly possible products of reaction, the data are useful for chemical equilibrium and kinetics computer codes. Much of the data has been distributed for several years with the NASA Lewis equilibrium program CET89. The thermodynamic properties of the reference elements were updated along with about 175 species that involve the elements carbon, hydrogen, oxygen, and nitrogen. These sets of data will be distributed with the NASA Lewis personal computer program for calculating chemical equilibria, CETPC.

  7. Activity coefficient of aqueous sodium bicarbonate

    SciTech Connect

    Pitzer, Kenneth S.; Peiper, J. Christopher

    1980-09-01

    The determination of the activity coefficient and related properties of sodium bicarbonate presents special problems because of the appreciable vapor pressure of CO2 above such solutions. With the development of reliable equations for the thermodynamic properties of mixed electrolytes, it is possible to determine the parameters for NaHCO3 from cell measurements or NaCl-NaHCO3 mixtures. Literature data are analyzed to illustrate the method and provide interim values, hoever it is noted that further measurements over a wider range of concentrations would yield more definitive results. Lastly, an estimate is also given for the activity coefficient of KHCO3.

  8. Tables for evaluating Bateman equation coefficients for radioactivity calculations

    USGS Publications Warehouse

    Flanagan, F.J.; Senftle, F.E.

    1954-01-01

    Tables of decay constants and functions thereof are presented to simplify the problem of calculating the constants involved in the Bateman equation. These tables make it possible to calculate any constant involved in any of the four radioactive series by a maximum of three mathematical operations, either by three divisions or by two multiplications and a division. They are useful and time-saving where a large number of such calculations are involved.

  9. Calculations of radar backscattering coefficient of vegetation-covered soils

    NASA Technical Reports Server (NTRS)

    Mo, T.; Schmugge, T. J.; Jackson, T. J. (Principal Investigator)

    1983-01-01

    A model for simulating the measured backscattering coefficient of vegetation-covered soil surfaces includes both coherent and incoherent components of the backscattered radar pulses from a rough sil surface. The effect of vegetation canopy scattering is also incorporated into the model by making the radar pulse subject to two-way attenuation and volume scattering when it passes through the vegetation layer. Model results agree well with the measured angular distributions of the radar backscattering coefficient for HH polarization at the 1.6 GHz and 4.75 GHz frequencies over grass-covered fields. It was found that the coherent scattering component is very important at angles near nadir, while the vegetation volume scattering is dominant at incident angles 30 degrees.

  10. Variational calculation of transport coefficients in diffusive lattice gases

    NASA Astrophysics Data System (ADS)

    Arita, Chikashi; Krapivsky, P. L.; Mallick, Kirone

    2017-03-01

    A diffusive lattice gas is characterized by the diffusion coefficient depending only on the density. The Green-Kubo formula for diffusivity can be represented as a variational formula, but even when the equilibrium properties of a lattice gas are analytically known, the diffusion coefficient can be computed only in the exceptional situation when the lattice gas is gradient. In the general case, minimization over an infinite-dimensional space is required. We propose an approximation scheme based on minimizing over finite-dimensional subspaces of functions. The procedure is demonstrated for one-dimensional generalized exclusion processes in which each site can accommodate at most two particles. Our analytical predictions provide upper bounds for the diffusivity that are very close to simulation results throughout the entire density range. We also analyze nonequilibrium density profiles for finite chains coupled to reservoirs. The predictions for the profiles are in excellent agreement with simulations.

  11. Development of a SCALE Tool for Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

    SciTech Connect

    Perfetti, Christopher M; Rearden, Bradley T

    2013-01-01

    Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several criticality safety problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and low memory requirements, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations.

  12. Continuous-energy eigenvalue sensitivity coefficient calculations in TSUNAMI-3D

    SciTech Connect

    Perfetti, C. M.; Rearden, B. T.

    2013-07-01

    Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several test problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and a low memory footprint, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations. (authors)

  13. Accurate calculation of second virial coefficient of the Exp-6 potential and its application

    NASA Astrophysics Data System (ADS)

    Mamedov, B. A.; Somuncu, E.

    2015-02-01

    In this study, a new approach to calculate the second virial coefficient of the Exp-6 potential is proposed. Over a wide temperature range, the calculated results of the second virial coefficient determined from Exp-6 potential are comparable with the calculations of second virial coefficient over Lennard-Jones (12-6) potential. As an example of application, the formulas obtained for second virial coefficient are calculated for molecules Kr,Xe,N2,Hg,CH4 and C2H6. The obtained results are in good agreement with the data available in the literature.

  14. Activities: More Calculator Capers.

    ERIC Educational Resources Information Center

    Schmalz, Rosemary

    1983-01-01

    Provided is an activity designed to give grades 7-12 students opportunities to discover numerical patterns and to derive general conclusions from observing data. The activity focuses attention on patterns in products such as 33x34, 333x334, and 3333x3334. Three worksheets and answers are included. (JN)

  15. Calculation and Analysis of Heat Transfer Coefficients in a Circulating Fluidized Bed Boiler Furnace

    NASA Astrophysics Data System (ADS)

    Wang, Zhiwei; Yang, Jianhua; Li, Qinghai

    A new way for the circulating fluidized bed (CFB) boiler research is proposed by the supervisory information system (SIS) in power plant level. The heat transfer coefficient in CFB boiler furnace is calculated and analyzed by the SIS calculation analysis in a commercial CFB boiler, the way how to calculate the heat transfer coefficient in SIS is introduced, and the heat transfer coefficient is accurately received by calculating a large amount of data from database. The relation about the heat transfer coefficient to unit load, bed temperature, bed velocity, and suspension density is analyzed; the linear relation could be accepted for the commercial CFB design. A new calculating and simple way for the heat transfer coefficient of CFB boiler is proposed for CFB boiler design. Using this research result, the reheat spray water flux larger than the design value in lots of commercial CFB boilers is analyzed; the main reason is the designed heat transfer coefficient smaller than the actual value.

  16. Development of Continuous-Energy Eigenvalue Sensitivity Coefficient Calculation Methods in the Shift Monte Carlo Code

    SciTech Connect

    Perfetti, Christopher M; Martin, William R; Rearden, Bradley T; Williams, Mark L

    2012-01-01

    Three methods for calculating continuous-energy eigenvalue sensitivity coefficients were developed and implemented into the SHIFT Monte Carlo code within the Scale code package. The methods were used for several simple test problems and were evaluated in terms of speed, accuracy, efficiency, and memory requirements. A promising new method for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was developed and produced accurate sensitivity coefficients with figures of merit that were several orders of magnitude larger than those from existing methods.

  17. GRAIN: a computer program to calculate ancestral and partial inbreeding coefficients using a gene dropping approach.

    PubMed

    Baumung, R; Farkas, J; Boichard, D; Mészáros, G; Sölkner, J; Curik, I

    2015-04-01

    GRain is freely available software intended to enable and promote testing of hypotheses with respect to purging and heterogeneity of inbreeding depression. The program is based on a stochastic approach, the gene dropping method, and calculates various coefficients from large and complex pedigrees. GRain calculates, together with the 'classical' inbreeding coefficient, ancestral inbreeding coefficients proposed by Ballou, (1997) J. Hered., 88, 169 and Kalinowski et al., (2000) Conserv. Biol., 14, 1375 as well as an ancestral history coefficient (AHC ), defined here for the first time. AHC is defined as the number that tells how many times during pedigree segregation (gene dropping) a randomly taken allele has been in IBD status. Furthermore, GRain enables testing of heterogeneity and/or purging of inbreeding depression with respect to different founders/ancestors by calculating partial coefficients for all previously obtained coefficients.

  18. Calculation of combined diffusion coefficients in SF{sub 6}-Cu mixtures

    SciTech Connect

    Zhong, Linlin; Wang, Xiaohua Rong, Mingzhe Wu, Yi; Murphy, Anthony B.

    2014-10-15

    Diffusion coefficients play an important role in the description of the transport of metal vapours in gas mixtures. This paper is devoted to the calculation of four combined diffusion coefficients, namely, the combined ordinary diffusion coefficient, combined electric field diffusion coefficient, combined temperature diffusion coefficient, and combined pressure diffusion coefficient in SF{sub 6}-Cu mixtures at temperatures up to 30 000 K. These four coefficients describe diffusion due to composition gradients, applied electric fields, temperature gradients, and pressure gradients, respectively. The influence of copper fluoride and sulfide species on the diffusion coefficients is shown to be negligible. The effect of copper proportion and gas pressures on these diffusion coefficients is investigated. It is shown that increasing the proportion of copper generally increases the magnitude of the four diffusion coefficients, except for copper mole fractions of 90% or more. It is further found that increasing the pressure reduces the magnitude of the coefficients, except for the combined temperature diffusion coefficient, and shifts the maximum of all four coefficients towards higher temperatures. The results presented in this paper can be applied to the simulation of high-voltage circuit breaker arcs.

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

    PubMed

    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 UO2 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 UO2 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 μO or nonstoichiometry. For very hypostoichiometric (or U-rich) conditions, the most favorable mechanism is interstitial migration. For hypostoichiometric UO2, migration is assisted by the bound Schottky defect and the charged uranium vacancy, VU(4-). Around stoichiometry, migration assisted by the charged uranium-oxygen divacancy (VUO(2-)) and VU(4-) is the favored mechanism. Finally, for hyperstoichiometric or O-rich conditions, the migration assisted by two VU(4-) dominates. Kr migration is enhanced at higher μO, 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.

  20. First-principles calculations of Seebeck coefficients in a magnetic semiconductor CuFeS2

    NASA Astrophysics Data System (ADS)

    Takaki, Hirokazu; Kobayashi, Kazuaki; Shimono, Masato; Kobayashi, Nobuhiko; Hirose, Kenji; Tsujii, Naohito; Mori, Takao

    2017-02-01

    We analyze the Seebeck coefficients of a magnetic semiconductor CuFeS2 using first-principles calculation methods based on density functional theory. The calculated temperature dependence of the Seebeck coefficient in the antiferromagnetic phase reproduces a distinctive behavior in a bulk CuFeS2, such as a peak structure at a low temperature and weak temperature dependence around room temperature. In doped systems, almost linear temperature dependence appears. Despite not including any effect beyond the conventional spin density functional theory in our calculations, the calculated results agree qualitatively with the experimental results. These agreements indicate that the behavior of the Seebeck coefficients in CuFeS2 is mainly determined by its electronic structure.

  1. Calculated diffusion coefficients and the growth rate of olivine in a basalt magma

    NASA Technical Reports Server (NTRS)

    Donaldson, C. H.

    1975-01-01

    Concentration gradients in glass adjacent to skeletal olivines in a basalt have been examined by electron probe. The glass is depleted in Mg, Fe, and Cr and enriched in Si, Al, Na, and Ca relative to that far from olivine. Ionic diffusion coefficients for the glass compositions are calculated from temperature, ionic radius and melt viscosity, using the Stokes-Einstein relation. At 1170 C, the diffusion coefficient of Mg(2+) ions in the basalt is 4.5 billionths sq cm per sec. Comparison with measured diffusion coefficients in a mugearite suggests this value may be 16 times too small. The concentration gradient data and the diffusion coefficients are used to calculate instantaneous olivine growth rates. Growth necessarily preceded emplacement such that the composition of the crystals plus the enclosing glass need not be that of a melt. The computed olivine growth rates are compatible with the rate of crystallization deduced for the Skaegaard intrusion.

  2. Improved method for calculating neoclassical transport coefficients in the banana regime

    SciTech Connect

    Taguchi, M.

    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%.

  3. Calculation of thermal expansion coefficient of glasses based on topological constraint theory

    NASA Astrophysics Data System (ADS)

    Zeng, Huidan; Ye, Feng; Li, Xiang; Wang, Ling; Yang, Bin; Chen, Jianding; Zhang, Xianghua; Sun, Luyi

    2016-10-01

    In this work, the thermal expansion behavior and the structure configuration evolution of glasses were studied. Degree of freedom based on the topological constraint theory is correlated with configuration evolution; considering the chemical composition and the configuration change, the analytical equation for calculating the thermal expansion coefficient of glasses from degree of freedom was derived. The thermal expansion of typical silicate and chalcogenide glasses was examined by calculating their thermal expansion coefficients (TEC) using the approach stated above. The results showed that this approach was energetically favorable for glass materials and revealed the corresponding underlying essence from viewpoint of configuration entropy. This work establishes a configuration-based methodology to calculate the thermal expansion coefficient of glasses that, lack periodic order.

  4. A 3-dimensional finite-difference method for calculating the dynamic coefficients of seals

    NASA Technical Reports Server (NTRS)

    Dietzen, F. J.; Nordmann, R.

    1989-01-01

    A method to calculate the dynamic coefficients of seals with arbitrary geometry is presented. The Navier-Stokes equations are used in conjunction with the k-e turbulence model to describe the turbulent flow. These equations are solved by a full 3-dimensional finite-difference procedure instead of the normally used perturbation analysis. The time dependence of the equations is introduced by working with a coordinate system rotating with the precession frequency of the shaft. The results of this theory are compared with coefficients calculated by a perturbation analysis and with experimental results.

  5. A New Method for the Calculation of Diffusion Coefficients with Monte Carlo

    NASA Astrophysics Data System (ADS)

    Dorval, Eric

    2014-06-01

    This paper presents a new Monte Carlo-based method for the calculation of diffusion coefficients. One distinctive feature of this method is that it does not resort to the computation of transport cross sections directly, although their functional form is retained. Instead, a special type of tally derived from a deterministic estimate of Fick's Law is used for tallying the total cross section, which is then combined with a set of other standard Monte Carlo tallies. Some properties of this method are presented by means of numerical examples for a multi-group 1-D implementation. Calculated diffusion coefficients are in general good agreement with values obtained by other methods.

  6. Calculation of temperature coefficients of reactivity for EBR-II kinetic analyses

    SciTech Connect

    Meneghetti, D.; Kucera, D.A.

    1987-01-01

    Temperature coefficients of reactivity for use in coupled neutronics-thermohydraulics kinetics codes, as for example the EROS code used for Experimental Breeder Reactor-II (EBR-II) kinetic analyses are both loading and problem-modeling sensitive. To enable appropriate temperature coefficients to be calculated for differing loading configurations and differing subassembly groupings in the kinetics analyses, an addition (TEMCO) has been made to the EBRPOCO code. EBRPOCO calculates detailed axially delineated contributions of the linear and Doppler components of the power-reactivity-decrement (PRD) for every subassembly and control rod location in an EBR-II configuration.

  7. Mathematical Model for a Simplified Calculation of the Input Momentum Coefficient for AFC Purposes

    NASA Astrophysics Data System (ADS)

    Hirsch, Damian; Gharib, Morteza

    2016-11-01

    Active Flow Control (AFC) is an emerging technology which aims at enhancing the aerodynamic performance of flight vehicles (i.e., to save fuel). A viable AFC system must consider the limited resources available on a plane for attaining performance goals. A higher performance goal (i.e., airplane incremental lift) demands a higher input fluidic requirement (i.e., mass flow rate). Therefore, the key requirement for a successful and practical design is to minimize power input while maximizing performance to achieve design targets. One of the most used design parameters is the input momentum coefficient Cμ. The difficulty associated with Cμ lies in obtaining the parameters for its calculation. In the literature two main approaches can be found, which both have their own disadvantages (assumptions, difficult measurements). A new, much simpler calculation approach will be presented that is based on a mathematical model that can be applied to most jet designs (i.e., steady or sweeping jets). The model-incorporated assumptions will be justified theoretically as well as experimentally. Furthermore, the model's capabilities are exploited to give new insight to the AFC technology and its physical limitations. Supported by Boeing.

  8. Calculated spanwise lift distributions, influence functions, and influence coefficients for unswept wings in subsonic flow

    NASA Technical Reports Server (NTRS)

    Diederich, Franklin W; Zlotnick, Martin

    1955-01-01

    Spanwise lift distributions have been calculated for nineteen unswept wings with various aspect ratios and taper ratios and with a variety of angle-of-attack or twist distributions, including flap and aileron deflections, by means of the Weissinger method with eight control points on the semispan. Also calculated were aerodynamic influence coefficients which pertain to a certain definite set of stations along the span, and several methods are presented for calculating aerodynamic influence functions and coefficients for stations other than those stipulated. The information presented in this report can be used in the analysis of untwisted wings or wings with known twist distributions, as well as in aeroelastic calculations involving initially unknown twist distributions.

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

    PubMed

    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 carry out one-sided tests (null hypothesis may involve a nonzero value for the multiple correlation coefficient) to attain a specified power is given. Sample size calculation for computing confidence intervals for the squared multiple correlation coefficient with a specified expected width is also provided. Sample sizes for powers and confidence intervals are tabulated for a wide range of parameter configurations and dimensions. The results are illustrated using the empirical data from Timm (1975) that related scores from the Peabody Picture Vocabulary Test to four proficiency measures.

  10. Calculation of Phonon Conductivity and Seebeck Coefficient in Cu-Ni Alloy

    NASA Astrophysics Data System (ADS)

    Konishi, Yusuke; Asai, Yoshihiro

    2015-03-01

    In recent years, thermoelectric materials have been attracting a lot of attention because they are expected to be applied for utilization of waste heat. Many kinds of materials are studied for this purpose; semiconductors, alloys, organic materials, etc. In 2010, a giant Peltier effect was observed in a Cu-Ni/Au junction. It is considered that this giant Peltier effect is caused by nano-scale phase separation formed in the sputtering process. Although this material is a great candidate for a thermoelectric material, we need to find the condition for a large thermoelectric coefficient that requires a large Seebeck coefficient, large electric conductivity, and small phonon conductivity. We calculated phonon conductivity in Cu-Ni alloy by using nonequilibrium molecular dynamics simulation and calculated Seebeck coefficients via ab-initio methods.

  11. Monte Carlo simulation of multilayer magnetic structures and calculation of the magnetoresistance coefficient

    NASA Astrophysics Data System (ADS)

    Prudnikov, V. V.; Prudnikov, P. V.; Romanovskii, D. E.

    2015-11-01

    The Monte Carlo study of three-layer and spin-valve magnetic structures with giant magnetoresistance effects has been performed with the application of the Heisenberg anisotropic model to the description of the magnetic properties of thin ferromagnetic films. The dependences of the magnetic characteristics on the temperature and external magnetic field have been obtained for the ferromagnetic and antiferromagnetic configurations of these structures. A Monte Carlo method for determining the magnetoresistance coefficient has been developed. The magnetoresistance coefficient has been calculated for three-layer and spin-valve magnetic structures at various thicknesses of ferromagnetic films. It has been shown that the calculated temperature dependence of the magnetoresistance coefficient is in good agreement with experimental data obtained for the Fe(001)/Cr(001) multilayer structure and the CFAS/Ag/CFAS/IrMn spin valve based on the Co2FeAl0.5Si0.5 (CFAS) Heusler alloy.

  12. Calculation of temperature coefficients of reactivity for EBR-II kinetic analyses

    SciTech Connect

    Meneghetti, D.; Kucera, D.A.

    1987-01-01

    Temperature coefficients of reactivity for use in coupled neutronics-thermohydraulics kinetics codes, as for example the EROS code used for Experimental Breeder Reactor-II (EBR-II) kinetic analyses, are both loading and problem-modeling sensitive. To enable appropriate temperature coefficients to be calculated for differing loading configurations and differing subassembly groupings in the kinetics analyses, an addition ((TEMCO) has been made to the EBRPOCO code. EBRPOCO calculates detailed axially-delineated contributions of the linear and Doppler components of the power-reactivity-decrement (PRD) for every subassembly and control rod location in an EBR-II configuration. This paper provides the results of the EBR-II kinetics analysis and lists the temperature coefficients of reactivity for varying subassembly types and conditions.

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

    NASA Technical Reports Server (NTRS)

    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.

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

    ERIC Educational Resources Information Center

    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…

  15. Note on the calculation of the second osmotic virial coefficient in stable and metastable liquid states.

    PubMed

    Widom, B; Koga, K

    2013-01-31

    The second osmotic virial coefficient is calculated from analytical equations of state as illustrated with the van der Waals two-component equation. It is shown that when the fixed solvent chemical potential or pressure at which the virial coefficient is calculated is taken to be that of the pure solvent in coexistence with its vapor, as in a recent report, the liquid solution is in a metastable state. When, by contrast, that fixed chemical potential or pressure is that of the pure solvent in its one-phase liquid state, the solution, with increasing solute concentration, is initially in a stable state; then, on crossing the liquid-vapor equilibrium line, it becomes metastable and ultimately approaches a spinodal and incipient instability. Nevertheless, in practice, as seen in a numerical illustration for a hydrocarbon dissolved in water, there is scarcely any difference in the virial coefficient calculated with the fixed solvent chemical potential or pressure of the pure solvent at its vapor pressure (metastable states of the solution) or at 1 bar (initially stable states). It is also seen in that example that the virial coefficient may be reliably calculated only for solute concentrations that are neither too small nor too large; typically only for mole fractions roughly from 10(-7) to 10(-3.5).

  16. Calculation of Mass Transfer Coefficients in a Crystal Growth Chamber through Heat Transfer Measurements

    SciTech Connect

    Bell, J H; Hand, L A

    2005-04-21

    The growth rate of a crystal in a supersaturated solution is limited by both reaction kinetics and the local concentration of solute. If the local mass transfer coefficient is too low, concentration of solute at the crystal-solution interface will drop below saturation, leading to a defect in the growing crystal. Here, mass transfer coefficients are calculated for a rotating crystal growing in a supersaturated solution of potassium diphosphate (KDP) in water. Since mass transfer is difficult to measure directly, the heat transfer coefficient of a scale model crystal in water is measured using temperature-sensitive paint (TSP). To the authors' knowledge this is the first use of TSP to measure temperatures in water. The corresponding mass transfer coefficient is then calculated using the Chilton- Colburn analogy. Measurements were made for three crystal sizes at two running conditions each. Running conditions include periodic reversals of rotation direction. Heat transfer coefficients were found to vary significantly both across the crystal faces and over the course of a rotation cycle, but not from one face to another. Mean heat transfer coefficients increased with both crystal size and rotation rate. Computed mass transfer coefficients were broadly in line with expectations from the full-scale crystal growth experiments. Additional experiments show that continuous rotation of the crystal results in about a 30% lower heat transfer compared to rotation with periodic reversals. The continuous rotation case also shows a periodic variation in heat transfer coefficient of about 15%, with a period about 1/20th of the rotation rate.

  17. Effects of microscopic transport coefficients on fission observables calculated by the Langevin equation

    NASA Astrophysics Data System (ADS)

    Usang, M. D.; Ivanyuk, F. A.; Ishizuka, C.; Chiba, S.

    2016-10-01

    Nuclear fission is treated by using the Langevin dynamical description with macroscopic and microscopic transport coefficients (mass and friction tensors), and it is elucidated how the microscopic (shell and pairing) effects in the transport coefficients, especially their dependence on temperature, affects various fission observables. We found that the microscopic transport coefficients, calculated by linear response theory, change drastically as a function of temperature: in general, the friction increases with growing temperature while the mass tensor decreases. This temperature dependence brings a noticeable change in the mass distribution and kinetic energies of fission fragments from nuclei around 236U at an excitation energy of 20 MeV. The prescission kinetic energy decreases from 25 MeV at low temperature to about 2.5 MeV at high temperature. In contrast, the Coulomb kinetic energy increases as the temperature increases. Interpolating the microscopic transport coefficients among the various temperatures enabled our Langevin equation to use the microscopic transport coefficients at a deformation-dependent local temperature of the dynamical evolution. This allowed us to compare directly the fission observables of both macroscopic and microscopic calculations, and we found almost identical results under the conditions considered in this work.

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

    NASA Astrophysics Data System (ADS)

    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.

  19. Application of bilateral filtration with weight coefficients for similarity metric calculation in optical flow computation algorithm

    NASA Astrophysics Data System (ADS)

    Panin, S. V.; Titkov, V. V.; Lyubutin, P. S.; Chemezov, V. O.; Eremin, A. V.

    2016-11-01

    Application of weight coefficients of the bilateral filter used to determine weighted similarity metrics of image ranges in optical flow computation algorithm that employs 3-dimension recursive search (3DRS) was investigated. By testing the algorithm applying images taken from the public test database Middlebury benchmark, the effectiveness of this weighted similarity metrics for solving the image processing problem was demonstrated. The necessity of matching the equation parameter values when calculating the weight coefficients aimed at taking into account image texture features was proved for reaching the higher noise resistance under the vector field construction. The adaptation technique which allows excluding manual determination of parameter values was proposed and its efficiency was demonstrated.

  20. Path-integral calculation of the third virial coefficient of quantum gases at low temperatures

    SciTech Connect

    Garberoglio, Giovanni; Harvey, Allan H.

    2011-04-07

    We derive path-integral expressions for the second and third virial coefficients of monatomic quantum gases. Unlike previous work that considered only Boltzmann statistics, we include exchange effects (Bose-Einstein or Fermi-Dirac statistics). We use state-of-the-art pair and three-body potentials to calculate the third virial coefficient of {sup 3}He and {sup 4}He in the temperature range 2.6-24.5561 K. We obtain uncertainties smaller than those of the limited experimental data. Inclusion of exchange effects is necessary to obtain accurate results below about 7 K.

  1. Path-integral calculation of the third virial coefficient of quantum gases at low temperatures.

    PubMed

    Garberoglio, Giovanni; Harvey, Allan H

    2011-04-07

    We derive path-integral expressions for the second and third virial coefficients of monatomic quantum gases. Unlike previous work that considered only Boltzmann statistics, we include exchange effects (Bose-Einstein or Fermi-Dirac statistics). We use state-of-the-art pair and three-body potentials to calculate the third virial coefficient of (3)He and (4)He in the temperature range 2.6-24.5561 K. We obtain uncertainties smaller than those of the limited experimental data. Inclusion of exchange effects is necessary to obtain accurate results below about 7 K.

  2. Calculation and measurement of the influence of flow parameters on rotordynamic coefficients in labyrinth seals

    NASA Technical Reports Server (NTRS)

    Kwanka, K.; Ortinger, W.; Steckel, J.

    1994-01-01

    First experimental investigations performed on a new test rig are presented. For a staggered labyrinth seal with fourteen cavities the stiffness coefficient and the leakage flow are measured. The experimental results are compared to calculated results which are obtained by a one-volume bulk-flow theory. A perturbation analysis is made for seven terms. It is found out that the friction factors have great impact on the dynamic coefficients. They are obtained by turbulent flow computation by a finite-volume model with the Reynolds equations used as basic equations.

  3. Calculation of electromechanical coupling coefficient of Lamb waves in multilayered plates.

    PubMed

    Fan, Li; Zhang, Shu-Yi; Zheng, Kai; Lin, Wei; Gao, Hui-Dong

    2006-12-22

    Two methods have been always used to calculate the electromechanical coupling coefficient of a Lamb wave in a multilayered plate: one is an approximate method using the acoustic velocity difference under different electric boundary conditions and the other is the Green's function method. The Green's function method is more accurate but more complicated, because an 8N-order matrix is used for calculating the electromechanical coupling coefficient of the Lamb wave in an N-layered plate, which induces great computation loads and some calculation deviations. In this paper, a transfer matrix method is used for calculating the electromechanical coupling coefficient of Lamb waves in a multilayered plate, in which only an 8-order matrix is needed regardless of the number of layers of the plate. The results show that the transfer matrix method can obtain the same accuracy as those by the Green's function method, but the computation load and deviation are greatly decreased by avoiding the use of a high order matrix used in the Green's function method.

  4. Calculation of open and closed system elastic coefficients for multicomponent solids

    NASA Astrophysics Data System (ADS)

    Mishin, Y.

    2015-06-01

    Thermodynamic equilibrium in multicomponent solids subject to mechanical stresses is a complex nonlinear problem whose exact solution requires extensive computations. A few decades ago, Larché and Cahn proposed a linearized solution of the mechanochemical equilibrium problem by introducing the concept of open system elastic coefficients [Acta Metall. 21, 1051 (1973), 10.1016/0001-6160(73)90021-7]. Using the Ni-Al solid solution as a model system, we demonstrate that open system elastic coefficients can be readily computed by semigrand canonical Monte Carlo simulations in conjunction with the shape fluctuation approach. Such coefficients can be derived from a single simulation run, together with other thermodynamic properties needed for prediction of compositional fields in solid solutions containing defects. The proposed calculation approach enables streamlined solutions of mechanochemical equilibrium problems in complex alloys. Second order corrections to the linear theory are extended to multicomponent systems.

  5. Calculation of a plasma HgDyI3 transport coefficients

    NASA Astrophysics Data System (ADS)

    Hajji, S.; HadjSalah, S.; Benhalima, A.; Charrada, K.; Zissis, G.

    2015-05-01

    This work is devoted to the calculation of the chemical composition and transport coefficients of HgDyI3 plasmas in thermal equilibrium. These calculations are performed for pressures equal to 2MP and for temperatures varying from 1000 to 10 000 K. The thermal and electrical conductivity as well as viscosity have been computed as a function of temperature at different atomic ratios. The computational method proposed by Devoto from the classical formalism described by Hirschfelder et al. [Molecular Theory of Gases and Liquids (John Wiley and Sons, New York, 1954)] is used.

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

    PubMed

    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.

  7. Use of SCALE Continuous-Energy Monte Carlo Tools for Eigenvalue Sensitivity Coefficient Calculations

    SciTech Connect

    Perfetti, Christopher M; Rearden, Bradley T

    2013-01-01

    The TSUNAMI code within the SCALE code system makes use of eigenvalue sensitivity coefficients for an extensive number of criticality safety applications, such as quantifying the data-induced uncertainty in the eigenvalue of critical systems, assessing the neutronic similarity between different critical systems, and guiding nuclear data adjustment studies. The need to model geometrically complex systems with improved fidelity and the desire to extend TSUNAMI analysis to advanced applications has motivated the development of a methodology for calculating sensitivity coefficients in continuous-energy (CE) Monte Carlo applications. The CLUTCH and Iterated Fission Probability (IFP) eigenvalue sensitivity methods were recently implemented in the CE KENO framework to generate the capability for TSUNAMI-3D to perform eigenvalue sensitivity calculations in continuous-energy applications. This work explores the improvements in accuracy that can be gained in eigenvalue and eigenvalue sensitivity calculations through the use of the SCALE CE KENO and CE TSUNAMI continuous-energy Monte Carlo tools as compared to multigroup tools. The CE KENO and CE TSUNAMI tools were used to analyze two difficult models of critical benchmarks, and produced eigenvalue and eigenvalue sensitivity coefficient results that showed a marked improvement in accuracy. The CLUTCH sensitivity method in particular excelled in terms of efficiency and computational memory requirements.

  8. Digital image correlation method for calculating coefficients of Williams expansion in compact tension specimen

    NASA Astrophysics Data System (ADS)

    Ayatollahi, Majid R.; Moazzami, Mostafa

    2017-03-01

    The digital image correlation (DIC) method is used to obtain the coefficients of higher-order terms in the Williams expansion in a compact tension (CT) specimens made of polymethyl methacrylate (PMMA). The displacement field is determined by the correlation between reference image (i.e., before deformation) and deformed image. The part of displacements resulting from rigid body motion and rotation is eliminated from the displacement field. For a large number of points in the vicinity of the crack tip, an over-determined set of simultaneous linear equations is collected, and by using the fundamental concepts of the least-squares method, the coefficients of the Williams expansion are calculated for pure mode I conditions. The experimental results are then compared with the numerical results calculated by finite element method (FEM). Very good agreement is shown to exist between the DIC and FE results confirming the effectiveness of the DIC technique in obtaining the coefficients of higher order terms of Williams series expansion from the displacement field around the crack tip.

  9. Improved Coefficient Calculator for the California Energy Commission 6 Parameter Photovoltaic Module Model

    SciTech Connect

    Dobos, A. P.

    2012-05-01

    This paper describes an improved algorithm for calculating the six parameters required by the California Energy Commission (CEC) photovoltaic (PV) Calculator module model. Rebate applications in California require results from the CEC PV model, and thus depend on an up-to-date database of module characteristics. Currently, adding new modules to the database requires calculating operational coefficients using a general purpose equation solver - a cumbersome process for the 300+ modules added on average every month. The combination of empirical regressions and heuristic methods presented herein achieve automated convergence for 99.87% of the 5487 modules in the CEC database and greatly enhance the accuracy and efficiency by which new modules can be characterized and approved for use. The added robustness also permits general purpose use of the CEC/6 parameter module model by modelers and system analysts when standard module specifications are known, even if the module does not exist in a preprocessed database.

  10. New topic of supercritical fluids: Local activity coefficients of supercritical solvent and cosolvent around solute

    NASA Astrophysics Data System (ADS)

    Hou, Minqiang; Zhang, Xiaogang; Han, Buxing; Song, Jiyuan; Liu, Gang; Zhang, Zhaofu; Zhang, Jianling

    2008-03-01

    The study of inhomogeneity in supercritical fluids (SCFs) is of great importance. In this work, we propose the concept of local activity coefficients in supercritical (SC) solutions, which link thermodynamics and inhomogeneity in SC systems. The local activity coefficients of CO2+acetonitrile+phenol blue and CO2+aceticacid+phenol blue systems are investigated at 308.15K in critical region and outside critical region. To do this, the local compositions of CO2+acetonitrile and CO2+acetic acid mixed solvents around phenol blue are first estimated using UV-visible spectroscopy. Then it is considered that there exist bulk phase and local phase around phenol blue in the systems. The activity coefficients of CO2 and the cosolvents (acetonitrile or acetic acid) in bulk phase are calculated using Peng-Robinson equation of state. The local activity coefficients of CO2 and the cosolvents are then calculated on the basis of thermodynamic principles. It is demonstrated that in the critical region the local activity coefficients differ from bulk activity coefficients significantly and are sensitive to pressure. This can explain many unusual phenomena in SC systems in critical region thermodynamically.

  11. New topic of supercritical fluids: local activity coefficients of supercritical solvent and cosolvent around solute.

    PubMed

    Hou, Minqiang; Zhang, Xiaogang; Han, Buxing; Song, Jiyuan; Liu, Gang; Zhang, Zhaofu; Zhang, Jianling

    2008-03-14

    The study of inhomogeneity in supercritical fluids (SCFs) is of great importance. In this work, we propose the concept of local activity coefficients in supercritical (SC) solutions, which link thermodynamics and inhomogeneity in SC systems. The local activity coefficients of CO(2)+acetonitrile+phenol blue and CO(2)+acetic acid+phenol blue systems are investigated at 308.15 K in critical region and outside critical region. To do this, the local compositions of CO(2)+acetonitrile and CO(2)+acetic acid mixed solvents around phenol blue are first estimated using UV-visible spectroscopy. Then it is considered that there exist bulk phase and local phase around phenol blue in the systems. The activity coefficients of CO(2) and the cosolvents (acetonitrile or acetic acid) in bulk phase are calculated using Peng-Robinson equation of state. The local activity coefficients of CO(2) and the cosolvents are then calculated on the basis of thermodynamic principles. It is demonstrated that in the critical region the local activity coefficients differ from bulk activity coefficients significantly and are sensitive to pressure. This can explain many unusual phenomena in SC systems in critical region thermodynamically.

  12. Activity Coefficient Derivatives of Ternary Systems Based on Scatchard's Neutral Electrolyte description

    SciTech Connect

    Miller, D G

    2007-05-16

    Activity coefficient derivatives with respect to molality are presented for the Scatchard Neutral Electrolyte description of a ternary common-ion electrolyte system. These quantities are needed for the calculation of 'diffusion Onsager coefficients' and in turn for tests of the Onsager Reciprocal Relations in diffusion. The usually-omitted b{sub 23} term is included. The direct SNE binary approximations and a further approximation are discussed. Binary evaluation strategies other than constant ionic strength are considered.

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

    NASA Technical Reports Server (NTRS)

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

    1992-01-01

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

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

    PubMed

    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.

  15. An analytical model for calculating internal dose conversion coefficients for non-human biota.

    PubMed

    Amato, Ernesto; Italiano, Antonio

    2014-05-01

    To assess the radiation burden of non-human living organisms, dose coefficients are available in the literature, precalculated by assuming an ellipsoidal shape of each organism. A previously developed analytical method was applied for the determination of absorbed fractions inside ellipsoidal volumes from alpha, beta, and gamma radiations to the calculation of dose conversion coefficients (DCCs) for 15 reference organisms, animals and plants, either terrestrial, amphibian, or aquatic, and six radionuclides ((14)C, (90)Sr, (60)Co, (137)Cs, (238)U, and (241)Am). The results were compared with the reference values reported in Publication 108 of the International Commission on Radiological Protection, in which a different calculation approach for DCCs was employed. The results demonstrate that the present analytical method, originally intended for applications in internal dosimetry of nuclear medicine therapy, gives consistent results for all the beta-, beta-gamma-, and alpha-emitting radionuclides tested in a wide range of organism masses, between 8 mg and 1.3 kg. The applicability of the method proposed can take advantage from its ease of implementation in an ordinary electronic spreadsheet, allowing to calculate, for virtually all possible radionuclide emission spectra, the DCCs for ellipsoidal models of non-human living organisms in the environment.

  16. Molecular dynamics calculation of rotational diffusion coefficient of a carbon nanotube in fluid

    NASA Astrophysics Data System (ADS)

    Cao, Bing-Yang; Dong, Ruo-Yu

    2014-01-01

    Rotational diffusion processes are correlated with nanoparticle visualization and manipulation techniques, widely used in nanocomposites, nanofluids, bioscience, and so on. However, a systematical methodology of deriving this diffusivity is still lacking. In the current work, three molecular dynamics (MD) schemes, including equilibrium (Green-Kubo formula and Einstein relation) and nonequilibrium (Einstein-Smoluchowski relation) methods, are developed to calculate the rotational diffusion coefficient, taking a single rigid carbon nanotube in fluid argon as a case. We can conclude that the three methods produce same results on the basis of plenty of data with variation of the calculation parameters (tube length, diameter, fluid temperature, density, and viscosity), indicative of the validity and accuracy of the MD simulations. However, these results have a non-negligible deviation from the theoretical predictions of Tirado et al. [J. Chem. Phys. 81, 2047 (1984)], which may come from several unrevealed factors of the theory. The three MD methods proposed in this paper can also be applied to other situations of calculating rotational diffusion coefficient.

  17. Path-integral calculation of the second virial coefficient including intramolecular flexibility effects

    NASA Astrophysics Data System (ADS)

    Garberoglio, Giovanni; Jankowski, Piotr; Szalewicz, Krzysztof; Harvey, Allan H.

    2014-07-01

    We present a path-integral Monte Carlo procedure for the fully quantum calculation of the second molecular virial coefficient accounting for intramolecular flexibility. This method is applied to molecular hydrogen (H2) and deuterium (D2) in the temperature range 15-2000 K, showing that the effect of molecular flexibility is not negligible. Our results are in good agreement with experimental data, as well as with virials given by recent empirical equations of state, although some discrepancies are observed for H2 between 100 and 200 K.

  18. Path-integral calculation of the second virial coefficient including intramolecular flexibility effects.

    PubMed

    Garberoglio, Giovanni; Jankowski, Piotr; Szalewicz, Krzysztof; Harvey, Allan H

    2014-07-28

    We present a path-integral Monte Carlo procedure for the fully quantum calculation of the second molecular virial coefficient accounting for intramolecular flexibility. This method is applied to molecular hydrogen (H2) and deuterium (D2) in the temperature range 15-2000 K, showing that the effect of molecular flexibility is not negligible. Our results are in good agreement with experimental data, as well as with virials given by recent empirical equations of state, although some discrepancies are observed for H2 between 100 and 200 K.

  19. Path-integral calculation of the second virial coefficient including intramolecular flexibility effects

    SciTech Connect

    Garberoglio, Giovanni; Jankowski, Piotr; Szalewicz, Krzysztof; Harvey, Allan H.

    2014-07-28

    We present a path-integral Monte Carlo procedure for the fully quantum calculation of the second molecular virial coefficient accounting for intramolecular flexibility. This method is applied to molecular hydrogen (H{sub 2}) and deuterium (D{sub 2}) in the temperature range 15–2000 K, showing that the effect of molecular flexibility is not negligible. Our results are in good agreement with experimental data, as well as with virials given by recent empirical equations of state, although some discrepancies are observed for H{sub 2} between 100 and 200 K.

  20. The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

    SciTech Connect

    Yang, Xiao-Yong; Lu, Yong; Zhang, Ping

    2015-04-28

    The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand the behavior of helium in ZrC matrix.

  1. A MATLAB program to calculate translational and rotational diffusion coefficients of a single particle

    NASA Astrophysics Data System (ADS)

    Charsooghi, Mohammad A.; Akhlaghi, Ehsan A.; Tavaddod, Sharareh; Khalesifard, H. R.

    2011-02-01

    We developed a graphical user interface, MATLAB based program to calculate the translational diffusion coefficients in three dimensions for a single diffusing particle, suspended inside a fluid. When the particles are not spherical, in addition to their translational motion also a rotational freedom is considered for them and in addition to the previous translational diffusion coefficients a planar rotational diffusion coefficient can be calculated in this program. Time averaging and ensemble averaging over the particle displacements are taken to calculate the mean square displacement variations in time and so the diffusion coefficients. To monitor the random motion of non-spherical particles a reference frame is used that the particle just have translational motion in it. We call it the body frame that is just like the particle rotates about the z-axis of the lab frame. Some statistical analysis, such as velocity autocorrelation function and histogram of displacements for the particle either in the lab or body frames, are available in the program. Program also calculates theoretical values of the diffusion coefficients for particles of some basic geometrical shapes; sphere, spheroid and cylinder, when other diffusion parameters like temperature and fluid viscosity coefficient can be adjusted. Program summaryProgram title: KOJA Catalogue identifier: AEHK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 48 021 No. of bytes in distributed program, including test data, etc.: 1 310 320 Distribution format: tar.gz Programming language: MatLab (MathWorks Inc.) version 7.6 or higher. Statistics Toolbox and Curve Fitting Toolbox required. Computer: Tested on windows and linux, but generally it would work on any

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

    NASA Astrophysics Data System (ADS)

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

    1995-04-01

    Physical sputtering yields from the carbon surface irradiated by the boundary plasma are obtained with the use of the 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 the 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.

  3. Calculation of self-field coefficients for 2D magnetostatic systems

    NASA Astrophysics Data System (ADS)

    Hall, Darren; Teyssedou, Alberto

    2014-11-01

    Physics and engineering students are introduced to the notion of a demagnetizing field in classical electromagnetism courses. This concept involves a formalism based on an integral formulation for calculating the coefficients of the demagnetizing tensor, i.e., a pure geometric quantity. For self-fields, the observation point is located inside the integration region which in turn leads to discontinuous integrands. Therefore, in order to avoid mathematical inconsistencies, special care must be taken when evaluating self-field coefficients, referred to here as self-terms. Given the complexity of this approach, in particular in 3D, it is certainly interesting from a pedagogical stand point to employ 2D systems as a first step for describing these kinds of coefficients. Thus, in this paper, the generalization of self-terms of the demagnetizing tensor is proven for 2D magnetostatic systems. Nonetheless, the structure of this proof pertains to many other situations given the fact that discontinuous integrands commonly arise in physics (e.g. integral solutions of PDEs which use a Green’s function).

  4. Method for Calculating the Optical Diffuse Reflection Coefficient for the Ocular Fundus

    NASA Astrophysics Data System (ADS)

    Lisenko, S. A.; Kugeiko, M. M.

    2016-07-01

    We have developed a method for calculating the optical diffuse reflection coefficient for the ocular fundus, taking into account multiple scattering of light in its layers (retina, epithelium, choroid) and multiple refl ection of light between layers. The method is based on the formulas for optical "combination" of the layers of the medium, in which the optical parameters of the layers (absorption and scattering coefficients) are replaced by some effective values, different for cases of directional and diffuse illumination of the layer. Coefficients relating the effective optical parameters of the layers and the actual values were established based on the results of a Monte Carlo numerical simulation of radiation transport in the medium. We estimate the uncertainties in retrieval of the structural and morphological parameters for the fundus from its diffuse reflectance spectrum using our method. We show that the simulated spectra correspond to the experimental data and that the estimates of the fundus parameters obtained as a result of solving the inverse problem are reasonable.

  5. Surface activity coefficients of spread monolayers of behenic acid salts at air-water interface.

    PubMed

    Chattoraj, D K; Halder, E; Das, K P; Mitra, A

    2006-11-16

    The pressure-area isotherms of ionized monolayers of behenic acid at air-water interface at pH 12.0 have been obtained from the Langmuir film balance experiments under various physico-chemical conditions. The value of the measured surface pressure at a given area per molecule is equal to the sum of the ideal pressure, cohesive pressure and electrical pressure. The electrical pressure term is regarded as the sum of the pressure originating from the Gouy-Chapman double layer including discrete ion effect, ion binding and monolayer hydration effect. At a given area, the deviation of the measured surface pressure from its ideal value has been calculated in terms of the apparent surface compressibility coefficients, surface fugacity coefficients for gaseous monolayer and surface activity coefficients of solute forming two-dimensional solutions in the monolayer phase respectively. Values of all these coefficients have been calculated for different compositions of the monolayer using non-ideal gas model and Raoult's and Henry's laws modified for two-dimensional non-ideal solutions respectively. Values of these coefficients may be higher or lower than unity depending upon ionic strengths and nature of inorganic salts present in the sub-phase. Using these values of surface activity coefficients, the standard free energies of formation, of spread monolayers of salts of behenic acid have been calculated at different standard states of reference.

  6. Use of radial symmetry for the calculation of cylindrical absorption coefficients and optimal capillary loadings

    DOE PAGES

    Khalifah, Peter

    2015-02-01

    The problem of numerically evaluating absorption correction factors for cylindrical samples has been revisited using a treatment that fully takes advantage of the sample symmetry. It is shown that the path lengths for all points within the sample at all possible diffraction angles can be trivially determined once the angle-dependent distance distribution for a single line of points is calculated. This provides advantages in both computational efficiency and in gaining an intuitive understanding of the effects of absorption on diffraction data. A matrix of absorption coefficients calculated for µR products between 0 and 20 for diffraction angles θD of 0°more » to 90° were used to examine the influence of (1) capillary diameter and of (2) sample density on the overall scattered intensity as a function of diffraction angle, where µ is the linear absorption coefficient for the sample and R is the capillary radius. Based on this analysis, the optimal sample loading for a capillary experiment to maximize diffraction at angles of 0 – 50° is in general expected to be achieved when the maximum radius capillary compatible with the beam is used, and when the sample density is adjusted to be 3/(4µR) of its original density.« less

  7. Use of radial symmetry for the calculation of cylindrical absorption coefficients and optimal capillary loadings

    SciTech Connect

    Khalifah, Peter

    2015-02-01

    The problem of numerically evaluating absorption correction factors for cylindrical samples has been revisited using a treatment that fully takes advantage of the sample symmetry. It is shown that the path lengths for all points within the sample at all possible diffraction angles can be trivially determined once the angle-dependent distance distribution for a single line of points is calculated. This provides advantages in both computational efficiency and in gaining an intuitive understanding of the effects of absorption on diffraction data. A matrix of absorption coefficients calculated for µR products between 0 and 20 for diffraction angles θD of 0° to 90° were used to examine the influence of (1) capillary diameter and of (2) sample density on the overall scattered intensity as a function of diffraction angle, where µ is the linear absorption coefficient for the sample and R is the capillary radius. Based on this analysis, the optimal sample loading for a capillary experiment to maximize diffraction at angles of 0 – 50° is in general expected to be achieved when the maximum radius capillary compatible with the beam is used, and when the sample density is adjusted to be 3/(4µR) of its original density.

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

    SciTech Connect

    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.

  9. A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 2: Supplemental system design and maintenance document

    NASA Technical Reports Server (NTRS)

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

    1979-01-01

    The LOADS computer program L218 which 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: (1) translational and rotational accelerations, velocities, and displacements; (2) panel aerodynamic forces; (3) net panel forces; and (4) shears, bending moments, and torsions.

  10. Activity coefficients of chlorophenols in water at infinite dilution

    SciTech Connect

    Tabai, S.; Rogalski, M.; Solimando, R.; Malanowski, S.K.

    1997-11-01

    The total pressure of aqueous solutions of chlorophenols was determined by a ebulliometric total pressure method for the aqueous solutions of phenol, 2-chlorophenol, 3-chlorophenol, 4-chlorophenol, and 2,4-dichlorophenol in the temperature range from 40 to 90 C. The activity coefficients at infinite dilution and the Henry constants were derived.

  11. Evaluated activity and osmotic coefficients for aqueous solutions: thirty-six uni-bivalent electrolytes

    NASA Astrophysics Data System (ADS)

    Goldberg, R. N.

    1981-07-01

    A critical evaluation of the mean acivity and osmotic coefficients in aqueous solutions of thirty-five uni-bivalent electrolytes at 298.15 K is presented. The systems which have been treated are ammonium orthophosphate, guanadinium carbonate, 1,2-ethane disulfonic acid, m-benzene disulfonic acid, ammonium decahydroborate, and the unibivalent compounds of lithium, sodium, potasium, rubidium, and cesium. Osmotic coefficients were calculated from direct vapor pressure measurements, from isopiestic measurements and from freezing-point depression measurements. Activity coefficients were calculated from electromotive force measurements on galvanic cells without transference and from diffusion measurements. Given are empirical coefficients for three different correlating equations, obtained by a weighted least squares fit to the experimental data, and tables consisting of the activity coefficients of the compounds, the osmotic coefficients and activity of water, and the excess Gibbs energy of the solution as functions of the molality for each electrolyte system. The literature coverage is through the computerized version of Chemical Abstracts of September 1979.

  12. Construction of new skin models and calculation of skin dose coefficients for electron exposures

    NASA Astrophysics Data System (ADS)

    Yeom, Yeon Soo; Kim, Chan Hyeong; Nguyen, Thang Tat; Choi, Chansoo; Han, Min Cheol; Jeong, Jong Hwi

    2016-08-01

    The voxel-type reference phantoms of the International Commission on Radiological Protection (ICRP), due to their limited voxel resolutions, cannot represent the 50- μm-thick radiosensitive target layer of the skin necessary for skin dose calculations. Alternatively, in ICRP Publication 116, the dose coefficients (DCs) for the skin were calculated approximately, averaging absorbed dose over the entire skin depth of the ICRP phantoms. This approximation is valid for highly-penetrating radiations such as photons and neutrons, but not for weakly penetrating radiations like electrons due to the high gradient in the dose distribution in the skin. To address the limitation, the present study introduces skin polygon-mesh (PM) models, which have been produced by converting the skin models of the ICRP voxel phantoms to a high-quality PM format and adding a 50- μm-thick radiosensitive target layer into the skin models. Then, the constructed skin PM models were implemented in the Geant4 Monte Carlo code to calculate the skin DCs for external exposures of electrons. The calculated values were then compared with the skin DCs of the ICRP Publication 116. The results of the present study show that for high-energy electrons (≥ 1 MeV), the ICRP-116 skin DCs are, indeed, in good agreement with the skin DCs calculated in the present study. For low-energy electrons (< 1 MeV), however, significant discrepancies were observed, and the ICRP-116 skin DCs underestimated the skin dose as much as 15 times for some energies. Besides, regardless of the small tissue weighting factor of the skin ( w T = 0.01), the discrepancies in the skin dose were found to result in significant discrepancies in the effective dose, demonstarting that the effective DCs in ICRP-116 are not reliable for external exposure to electrons.

  13. Potential energy surface and second virial coefficient of methane-water from ab initio calculations.

    PubMed

    Akin-Ojo, Omololu; Szalewicz, Krzysztof

    2005-10-01

    Six-dimensional intermolecular potential energy surfaces (PESs) for the interaction of CH4 with H2O are presented, obtained from ab initio calculations using symmetry-adapted perturbation theory (SAPT) at two different levels of intramonomer correlation and the supermolecular approach at three different levels of electron correlation. Both CH4 and H2O are assumed to be rigid molecules with interatomic distances and angles fixed at the average values in the ground-state vibration. A physically motivated analytical expression for each PES has been developed as a sum of site-site functions. The PES of the CH4-H2O dimer has only two symmetry-distinct minima. From the SAPT calculations, the global minimum has an energy of -1.03 kcal/mol at a geometry where H2O is the proton donor, HO-H...CH4, with the O-H-C angle of 165 degrees, while the secondary minimum, with an energy of -0.72 kcal/mol, has CH4 in the role of the proton donor (H3C-H...OH2). We estimated the complete basis set limit of the SAPT interaction energy at the global minimum to be -1.06 kcal/mol. The classical cross second virial coefficient B12(T) has been calculated for the temperature range 298-653 K. Our best results agree well with some experiments, allowing an evaluation of the quality of experimental results.

  14. Acoustic scattering in dispersions: improvements in the calculation of single particle scattering coefficients.

    PubMed

    Pinfield, Valerie J

    2007-07-01

    Measurements of ultrasound speed and attenuation can be related to the properties of dispersed systems by applying a scattering model. Rayleigh's method for scattering of sound by a spherical object, and its subsequent developments to include viscous, thermal, and other effects (known as the ECAH model) has been widely adopted. The ECAH method has difficulties, including numerical ill-conditioning, calculation of Bessel functions at large arguments, and inclusion of thermal effects in all cases. The present work develops techniques for improving the ECAH calculations to allow its use in instrumentation. It is shown that thermal terms can be neglected in some boundary equations up to approximately 100 GHz in water, and several simplified solutions result. An analytical solution for the zero-order coefficient is presented, with separate nonthermal and thermal parts, allowing estimation of the thermal contribution. Higher orders have been simplified by estimating the small shear contribution as the inertial limit is approached. The condition of the matrix solutions have been greatly improved by these techniques and by including appropriate scaling factors. A method is presented for calculating the required Bessel functions when the argument is large (high frequency or large particle size). The required number of partial wave orders is also considered.

  15. Test Suite for Nuclear Data I: Deterministic Calculations for Critical Assemblies and Replacement Coefficients

    SciTech Connect

    Pruet, J; Brown, D A; Descalle, M

    2006-05-22

    The authors describe tools developed by the Computational Nuclear Physics group for testing the quality of internally developed nuclear data and the fidelity of translations from ENDF formatted data to ENDL formatted data used by Livermore. These tests include S{sub n} calculations for the effective k value characterizing critical assemblies and for replacement coefficients of different materials embedded in the Godiva and Jezebel critical assemblies. For those assemblies and replacement materials for which reliable experimental information is available, these calculations provide an integral check on the quality of data. Because members of the ENDF and reactor communities use calculations for these same assemblies in their validation process, a comparison between their results with ENDF formatted data and their results with data translated into the ENDL format provides a strong check on the accuracy of translations. As a first application of the test suite they present a study comparing ENDL 99 and ENDF/B-V. They also consider the quality of the ENDF/B-V translation previously done by the Computational Nuclear Physics group. No significant errors are found.

  16. Calculating Hot Spring/Atmospheric Coupling Using the Coefficient of Convective Heat Transfer

    NASA Astrophysics Data System (ADS)

    Lindsey, C.; Price, A. N.; Fairley, J. P., Jr.; Larson, P. B.

    2015-12-01

    We calculated the correlation between discharge temperature and wind speed for multiple hydrothermal springs, both in the Alvord Basin of southeast Oregon and our primary field location in Yellowstone National Park, using spring temperatures, wind speeds, and air temperatures logged at three minute intervals for multiple days. We find that some hydrothermal springs exhibit strong coupling with wind speed and/or air temperatures. The three springs described in this work display this strong coupling, with correlations between wind speed and spring temperature as high as 70 percent; as a result, we can use the changes in spring temperature as a proxy for changes in the coefficient of convective heat transfer (h) between the springs and the atmosphere. The coefficient of convective heat transfer is a complex parameter to measure, but is a necessary input to many heat and mass flux analyses. The results of this study provide a way to estimate h for springs with strong atmospheric coupling, which is a critical component of a total energy balance for hydrothermal discharge areas.

  17. The neutron dose conversion coefficients calculation in human tooth enamel in an anthropomorphic phantom.

    PubMed

    Khailov, A M; Ivannikov, A I; Skvortsov, V G; Stepanenko, V F; Tsyb, A F; Trompier, F; Hoshi, M

    2010-02-01

    In the present study, MCNP4B simulation code is used to simulate neutron and photon transport. It gives the conversion coefficients that relate neutron fluence to the dose in tooth enamel (molars and pre-molars only) for 20 energy groups of monoenergetic neutrons with energies from 10-9 to 20 MeV for five different irradiation geometries. The data presented are intended to provide the basis for connection between EPR dose values and standard protection quantities defined in ICRP Publication 74. The results of the calculations for critical organs were found to be consistent with ICRP data, with discrepancies generally less than 10% for the fast neutrons. The absorbed dose in enamel was found to depend strongly on the incident neutron energy for neutrons over 10 keV. The dependence of the data on the irradiation geometry is also shown. Lower bound estimates of enamel radiation sensitivity to neutrons were made using obtained coefficients for the secondary photons. Depending on neutron energy, tooth enamel was shown to register 10-120% of the total neutron dose in the human body in the case of pure neutron exposure and AP irradiation geometry.

  18. Octanol-water partition coefficient of benzo(a)pyrene: measurement, calculation, and environmental implications

    SciTech Connect

    Mallon, B.J.; Harrison, F.L.

    1984-03-01

    Benzo(a)pyrene (BaP) is a potent carcinogen produced in significant quantities during pyrolysis of such substances as coal, wood, and cigarettes. Several researchers have shown that the lipophilic storage and soil sediment accumulation of many organic solutes is proportional to the partitioning between octanol-1 and water. The octanol-water partition coefficient (P) is defined as P = C/sub o//C/sub w/, where C/sub o/ and C/sub w/ are the concentration of the solute in n-octanol and water. Considerable data are available demonstrating that P values measured in the laboratory can be used to predict the environmental behavior of organic pollutants. Literature searches reveal that calculated, but not measured, log P values are reported for BaP. This laboratory study was initiated to define better the log P of BaP.

  19. A Novel Algorithm for the Precise Calculation of the Maximal Information Coefficient

    PubMed Central

    Zhang, Yi; Jia, Shili; Huang, Haiyun; Qiu, Jiqing; Zhou, Changjie

    2014-01-01

    Measuring associations is an important scientific task. A novel measurement method maximal information coefficient (MIC) was proposed to identify a broad class of associations. As foreseen by its authors, MIC implementation algorithm ApproxMaxMI is not always convergent to real MIC values. An algorithm called SG (Simulated annealing and Genetic) was developed to facilitate the optimal calculation of MIC, and the convergence of SG was proved based on Markov theory. When run on fruit fly data set including 1,000,000 pairs of gene expression profiles, the mean squared difference between SG and the exhaustive algorithm is 0.00075499, compared with 0.1834 in the case of ApproxMaxMI. The software SGMIC and its manual are freely available at http://lxy.depart.hebust.edu.cn/SGMIC/SGMIC.htm. PMID:25322794

  20. Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

    SciTech Connect

    Mester, Zoltan; Panagiotopoulos, Athanassios Z.

    2015-01-28

    The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at 298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually turning on the interactions of an ion pair inserted into the solution. Several common non-polarizable water and ion models have been used in the simulations. Gibbs-Duhem equation calculations of the thermodynamic activity of water are used to confirm the thermodynamic consistency of the mean ionic activity coefficients. While the majority of model combinations predict the correct trends in mean ionic activity coefficients, they overestimate their values at high salt concentrations. The solubility predictions also suffer from inaccuracies, with all models underpredicting the experimental values, some by large factors. These results point to the need for further ion and water model development.

  1. Activity coefficients of microquantities of lanthanides and actinides in nitric acid solutions

    SciTech Connect

    Vlasov, V.S.; Rozen, A.M.

    1988-09-01

    We carried out calculations on the basis of the Zdanovskii-Mikulin rule. The radii of the ions of the actinides americium and curium(III) (0.099 nm) are closest to the radius of the neodymium ion (0.0995 nm), and the radius of the californium ion (0.0976 nm) is closest to the radius of the promethium ion (0.0979 nm). It may accordingly be assumed that the activity coefficients of americium and curium are approximately equal to the activity coefficients of neodymium and that the values for californium are approximately equal to the values for promethium.

  2. Including Omission Mistakes in the Calculation of Cohen's Kappa and an Analysis of the Coefficient's Paradox Features

    ERIC Educational Resources Information Center

    Simon, Patricia

    2006-01-01

    The application range of Cohen's Kappa is extended to the field of sequential observation data, where omission mistakes of an observer may often occur. It is shown how the omission mistakes can be incorporated into the calculation of the Kappa coefficient without violating the statistic it is based on. The enhanced coefficient is termed Kappa…

  3. A pulling tension calculation program which allows coefficient of friction to vary continuously with cable sidewall pressure

    SciTech Connect

    Fee, J.M.

    1994-12-31

    A cable pulling tension calculation software program is developed which draws friction coefficients from a curve input by the user. Examples show how predicted tension and sidewall pressure vary with a coefficient of friction dependence on cable normal pressure. The software is intended as a ``what-if`` tool to help insulation planners develop better approximations of cable pulling tension.

  4. Mathematical Creative Activity and the Graphic Calculator

    ERIC Educational Resources Information Center

    Duda, Janina

    2011-01-01

    Teaching mathematics using graphic calculators has been an issue of didactic discussions for years. Finding ways in which graphic calculators can enrich the development process of creative activity in mathematically gifted students between the ages of 16-17 is the focus of this article. Research was conducted using graphic calculators with…

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

    SciTech Connect

    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.

  6. Calculating Formulas of Coefficient and Mean Neutron Exposure in the Exponential Expression of Neutron Exposure Distribution

    NASA Astrophysics Data System (ADS)

    Zhang, F. H.; Zhou, G. D.; Ma, K.; Ma, W. J.; Cui, W. Y.; Zhang, B.

    2015-11-01

    Present studies have shown that, in the main stages of the development and evolution of asymptotic giant branch (AGB) star s-process models, the distributions of neutron exposures in the nucleosynthesis regions can all be expressed by an exponential function ({ρ_{AGB}}(τ) = C/{τ_0}exp ( - τ/{τ_0})) in the effective range of values. However, the specific expressions of the proportional coefficient C and the mean neutron exposure ({τ_0}) in the formula for different models are not completely determined in the related literatures. Through dissecting the basic solving method of the exponential distribution of neutron exposures, and systematically combing the solution procedure of exposure distribution for different stellar models, the general calculating formulas as well as their auxiliary equations for calculating C and ({τ_0}) are reduced. Given the discrete distribution of neutron exposures ({P_k}), i.e. the mass ratio of the materials which have exposed to neutrons for (k) ((k = 0, 1, 2 \\cdots )) times when reaching the final distribution with respect to the materials of the He intershell, (C = - {P_1}/ln R), and ({τ_0} = - Δ τ /ln R) can be obtained. Here, (R) expresses the probability that the materials can successively experience neutron irradiation for two times in the He intershell. For the convective nucleosynthesis model (including the Ulrich model and the ({}^{13}{C})-pocket convective burning model), (R) is just the overlap factor r, namely the mass ratio of the materials which can undergo two successive thermal pulses in the He intershell. And for the (^{13}{C})-pocket radiative burning model, (R = sumlimits_{k = 1}^∞ {{P_k}} ). This set of formulas practically give the corresponding relationship between C or ({τ_0}) and the model parameters. The results of this study effectively solve the problem of analytically calculating the distribution of neutron exposures in the low-mass AGB star s-process nucleosynthesis model of (^{13}{C

  7. The Method for Calculating Atmospheric Drag Coefficient Based on the Characteristics of Along-track Error in LEO Orbit Prediction

    NASA Astrophysics Data System (ADS)

    Wang, H. B.; Zhao, C. Y.; Liu, Z. G.; Zhang, W.

    2016-07-01

    The errors of atmosphere density model and drag coefficient are the major factors to restrain the accuracy of orbit prediction for the LEO (Low Earth Orbit) objects, which would affect unfavorably the space missions that need a high-precision orbit. This paper brings out a new method for calculating the drag coefficient based on the divergence laws of prediction error's along-track component. Firstly, we deduce the expression of along-track error in LEO's orbit prediction, revealing the comprehensive effect of the initial orbit and model's errors in the along-track direction. According to this expression, we work out a suitable drag coefficient adopted in prediction step on the basis of some certain information from orbit determination step, which will limit the increasing rate of along-track error and reduce the largest error in this direction, then achieving the goal of improving the accuracy of orbit prediction. In order to verify the method's accuracy and successful rate in the practice of orbit prediction, we use the full-arcs high precision position data from the GPS receiver on GRACE-A. The result shows that this new method can significantly improve the accuracy of prediction by about 45%, achieving a successful rate of about 71% and an effective rate of about 86%, with respect to classical method which uses the fitted drag coefficient directly from orbit determination step. Furthermore, the new method shows a preferable application value, because it is effective for low, moderate, and high solar radiation levels, as well as some quiet and moderate geomagnetic activity condition.

  8. Algorithms for calculating detector efficiency normalization coefficients for true coincidences in 3D PET

    NASA Astrophysics Data System (ADS)

    Badawi, R. D.; Lodge, M. A.; Marsden, P. K.

    1998-01-01

    Accurate normalization of lines of response in 3D PET is a prerequisite for quantitative reconstruction. Most current methods are component based, calculating a series of geometric and intrinsic detector efficiency factors. We have reviewed the theory behind several existing algorithms for calculating detector efficiency factors in 2D and 3D PET, and have extended them to create a range of new algorithms. Three of the algorithms described are `fully 3D' in that they make use of data from all detector rings for the calculation of the efficiencies of any one line of response. We have assessed the performance of the new and existing methods using simulated and real data, and have demonstrated that the fully 3D algorithms allow the rapid acquisition of crystal efficiency normalization data using low-activity sources. Such methods enable the use of scatter-free scanning line sources or the use of very short acquisitions of cylindrical sources for routine normalization.

  9. Adaption of the temporal correlation coefficient calculation for temporal networks (applied to a real-world pig trade network).

    PubMed

    Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim

    2016-01-01

    The average topological overlap of two graphs of two consecutive time steps measures the amount of changes in the edge configuration between the two snapshots. This value has to be zero if the edge configuration changes completely and one if the two consecutive graphs are identical. Current methods depend on the number of nodes in the network or on the maximal number of connected nodes in the consecutive time steps. In the first case, this methodology breaks down if there are nodes with no edges. In the second case, it fails if the maximal number of active nodes is larger than the maximal number of connected nodes. In the following, an adaption of the calculation of the temporal correlation coefficient and of the topological overlap of the graph between two consecutive time steps is presented, which shows the expected behaviour mentioned above. The newly proposed adaption uses the maximal number of active nodes, i.e. the number of nodes with at least one edge, for the calculation of the topological overlap. The three methods were compared with the help of vivid example networks to reveal the differences between the proposed notations. Furthermore, these three calculation methods were applied to a real-world network of animal movements in order to detect influences of the network structure on the outcome of the different methods.

  10. Predicting second gas-solid virial coefficients using calculated molecular properties on various carbon surfaces.

    PubMed

    Rybolt, Thomas R; Janeksela, Vanessa E; Hooper, Dana N; Thomas, Howard E; Carrington, Nathan A; Williamson, Eric J

    2004-04-01

    Gas-solid chromatography was used to obtain values of the second gas-solid virial coefficient, B2s, in the temperature range from 343 to 493 K for seven adsorbate gases: methane, ethane, propane, chloromethane, chlorodifluoromethane, dimethyl ether, and sulfur hexafluoride. Carboxen-1000, a 1200 m2/g carbon molecular sieve (Supelco Inc.), was used as the adsorbent. These data were combined with earlier work to make a combined data set of 36 different adsorbate gases variously interacting with from one to four different carbon surfaces. All B2s values were extrapolated to 403 K to create a set of 65 different gas-solid B2s values at a fixed temperature. The B2s value for a given gas-solid system can be converted to a chromatographic retention time at any desired flow rate and can be converted to the amount of gas adsorbed at any pressure in the low-coverage, Henry's law region. Beginning with a theoretical equation for the second gas-solid virial coefficient, various quantitative structure retention relations (QSRR) were developed and used to correlate the B2s values for different gas adsorbates with different carbon surfaces. Two calculated adsorbate molecular parameters (molar refractivity and connectivity index), when combined with two adsorbent parameters (surface area and a surface energy contribution to the gas-solid interaction), provided an effective correlation (r2 = 0.952) of the 65 different B2s values. The two surface parameters provided a simple yet useful representation of the structure and energy of the carbon surfaces and thus our correlations considered variation in both the adsorbate gas and the adsorbent solid.

  11. Theoretical calculation of self-broadening coefficients for the ν5 band of methyl chloride at various temperatures

    NASA Astrophysics Data System (ADS)

    Barbouchi Ramchani, A.; Jacquemart, D.; Dhib, M.; Aroui, H.

    2014-02-01

    Self-broadening coefficients of transitions belonging to the ν5 band of methyl chloride have been calculated using a semi-classical model based on the Anderson-Tsao-Curnutte (ATC) theory, including some improvements proposed by Robert and Bonamy. The calculations show the predominance of the dipole-dipole interaction. To better match the experimental measurements performed at room temperature in our previous work, a cut-off of the intermolecular distance has been used. The rotational J and K dependencies of the calculated self-broadening coefficients have been clearly observed and are consistent with our previous measurements.

  12. Calculation of Modulated Transport Coefficients for Recovery of ECH Deposition Profiles

    NASA Astrophysics Data System (ADS)

    Brookman, M. W.; Austin, M. E.; Horton, C. W.; Petty, C. C.

    2015-11-01

    Ray tracing of ECRF power through fixed plasma profiles may significantly underestimate the ECH and ECCD deposition profile width. Density fluctuations present in tokamak plasmas modify the path of radiation on a fluctuation timescale, spreading the heating power over a wide area. Deposition is hard to measure as transport quickly spreads power, and transport effects are difficult to separate from a truly broadened profile. While the total power deposited should be unchanged in an ITER-like scenario, tearing mode suppression is sensitive to the alignment and width of the ECCD profile. A novel integral method for calculating thermal transport coefficients based on ECE measurements of Te is presented and applied to DIII-D data. These are compared with computational predictions of broadening from the ray tracing code C3PO and distribution code LUKE. This work will provide the analytical framework for measuring fluctuation broadening in a future DIII-D experiment. Supported by the US DOE under DE-FG03-97ER54415 & DE-FG02-04ER54761.

  13. Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures

    NASA Astrophysics Data System (ADS)

    Ganbavale, G.; Zuend, A.; Marcolli, C.; Peter, T.

    2014-06-01

    the previous model version. The new parameterisation of AIOMFAC agrees well with a large number of experimental datasets and enables the calculation of activity coefficients of a wide variety of different aqueous/water-free organic solutions down to the low temperatures present in the upper troposphere.

  14. Coupling coefficient calculation for GaSb-based quantum well distributed feedback lasers with laterally coupled gratings

    NASA Astrophysics Data System (ADS)

    Wang, Y. B.; Xu, Y.; Zhang, Y.; Song, G. F.; Chen, L. H.

    2012-12-01

    We calculated the coupling coefficient of different types of laterally coupled distributed feedback (LC-DFB) structures with coupled-wave theory and the two-dimensional semivectorial finite difference method. Effects neglected in previous studies such as other partial waves, the ohmic contact and metal contact layers are taken into account in this calculation. The LC-DFB structure with metal gratings is especially studied due to its advantage over index-coupled structures. The dependence of coupling coefficient on structure parameters is theoretically calculated such as grating order, ridge width, thickness of the residual cladding layer, grating depth and lateral proximity of gratings to the ridge waveguide. A complex-coupled GaSb-based 2 µm LC-DFB structure is optimized to achieve a high coupling coefficient of 14.5 cm-1.

  15. The calculation of mass attenuation coefficients of well-known thermoluminescent dosimetric compounds at wide energy range

    NASA Astrophysics Data System (ADS)

    Ermis, Elif Ebru

    2017-02-01

    The photon mass attenuation coefficients of LiF, BaSO4, CaCO3 and CaSO4 thermoluminescent dosimetric compounds at 100; 300; 500; 600; 800; 1,000; 1,500; 2,000; 3,000 and 5,000 keV gamma-ray energies were calculated. For this purpose, FLUKA Monte Carlo (MC) program which is one of the well-known MC codes was used in this study. Furthermore, obtained results were analyzed by means of ROOT program. National Institute of Standards and Technology (NIST) values were also used to compare the obtained theoretical values because the mass attenuation values of the used compounds could not found in the literature. Calculated mass attenuation coefficients were highly in accordance with the NIST values. As a consequence, FLUKA was successful in calculating the mass attenuation coefficients of the most used thermoluminescent compound.

  16. Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

    PubMed

    Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

    2004-09-22

    Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

  17. An improved calculation model of weight coefficient for three-dimensional flame chemiluminescence tomography based on lens imaging theory

    NASA Astrophysics Data System (ADS)

    Jin, Ying; Song, Yang; Wang, Wenchao; Ji, Yunjing; Li, Zhenhua; He, Anzhi

    2016-11-01

    Flame tomography of chemiluminescence is a necessary combustion diagnostic technique that provides instantaneous 3D information on flame structure and excited species concentrations. However, in most research, the simplification of calculation model of weight coefficient based on lens imaging theory always causes information missing, which influences the result of further reconstructions. In this work, an improved calculation model is presented to determine the weight coefficient by the intersection areas of the blurry circle with the square pixels, which is more appropriate to the practical imaging process. The numerical simulation quantitatively evaluates the performance of the improved calculation method. Furthermore, a flame chemiluminescence tomography system consisting of 12 cameras was established to reconstruct 3D structure of instantaneous non-axisymmetric propane flame. Both numerical simulating estimations and experiments illustrate the feasibility of the improved calculation model in combustion diagnostic.

  18. Molecular-dynamics study of Poiseuille flow in a nanochannel and calculation of energy and momentum accommodation coefficients.

    PubMed

    Prabha, Sooraj K; Sathian, Sarith P

    2012-04-01

    We report a molecular-dynamics study of flow of Lennard-Jones fluid through a nanochannel where size effects predominate. The momentum and energy accommodation coefficients, which determine the amount of slip and temperature jumps, are calculated for a three-dimensional Poiseuille flow through a nano-sized channel. Accommodation coefficients are calculated by considering a " gravity"- (acceleration field) driven Poiseuille flow between two infinite parallel walls that are maintained at a fixed temperature. The Knudsen number (Kn) dependency of the accommodation coefficients, slip length, and velocity profiles is investigated. The system is also studied by varying the strength of gravity. The accommodation coefficients are found to approach a limiting value with an increase in gravity and Kn. For low values of Kn (<0.15), the slip length obtained from the velocity profiles is found to match closely the results obtained from the linear slip model. Using the calculated values of accommodation coefficients, the first- and second-order slip models are validated in the early transition regime. The study demonstrates the applicability of the Navier-Stokes equation with the second-order slip model in the early transition regime.

  19. Determination of infinite dilution activity coefficients and 1-octanol/water partition coefficients of volatile organic pollutants

    SciTech Connect

    Tse, G.; Sandler, S.I. . Dept. of Chemical Engineering)

    1994-04-01

    The characterization of pollutants is of growing interest as concerns about the environment increase. One parameter useful in predicting the fate of a chemical in the environment, the infinite dilution activity coefficient, has been determined here for several EPA priority pollutants in 1-octanol at 25 C using a relative gas-liquid chromatographic measurement technique. A simple correlation has been developed relating the limiting activity coefficients of a species in pure water and in pure 1-octanol to its octanol/water partition coefficient. Agreement between the experimental results and published values is very good. The method developed here of computing the octanol/water partition coefficient from gas chromatographic measurements of its infinite dilution activity coefficients is an improvement over traditional partition coefficient determination methods in that it is easier and quicker, without a loss of accuracy. Furthermore, the authors show that this method is applicable to chemicals covering a large range of hydrophobicities (1.0 < log K[sub OW] < 5.0).

  20. Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.

    PubMed

    Homayoon, Zahra; Jambrina, Pablo G; Aoiz, F Javier; Bowman, Joel M

    2012-07-14

    In a previous paper [P. G. Jambrina et al., J. Chem. Phys. 135, 034310 (2011)] various calculations of the rate coefficient for the Mu + H(2) → MuH + H reaction were presented and compared to experiment. The widely used standard quasiclassical trajectory (QCT) method was shown to overestimate the rate coefficients by several orders of magnitude over the temperature range 200-1000 K. This was attributed to a major failure of that method to describe the correct threshold for the reaction owing to the large difference in zero-point energies (ZPE) of the reactant H(2) and product MuH (∼0.32 eV). In this Communication we show that by performing standard QCT calculations for the reverse reaction and then applying detailed balance, the resulting rate coefficient is in very good agreement with the other computational results that respect the ZPE, (as well as with the experiment) but which are more demanding computationally.

  1. A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients

    NASA Astrophysics Data System (ADS)

    Zuend, A.; Marcolli, C.; Luo, B. P.; Peter, T.

    2008-08-01

    Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) that is able to calculate activity coefficients covering inorganic, organic, and organic-inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999) that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H+, Li+, Na+, K+, NH+4, Mg2+, Ca2+, Cl-, Br-, NO-3, HSO-4, and SO2-4 as cations and anions and a wide range of alcohols/polyols composed of the functional groups CHn and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. Most notably, a semi-empirical middle-range parametrisation of direct organic-inorganic interactions in alcohol+water+salt solutions strongly improves the agreement between experimental and modelled activity coefficients. At room temperature, this novel thermodynamic model offers the possibility to compute equilibrium relative humidities, gas/particle partitioning and liquid-liquid phase separations with high accuracy. In further studies, other organic functional groups will be introduced. The model framework is not restricted to specific ions or organic compounds and is therefore also applicable for other research topics.

  2. A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients

    NASA Astrophysics Data System (ADS)

    Zuend, A.; Marcolli, C.; Luo, B. P.; Peter, Th.

    2008-03-01

    Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) that is able to calculate activity coefficients covering inorganic, organic, and organic-inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999) that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H+, Li+, Na+, K+, NH4+, Mg2+, Ca2+, Cl-, Br-, NO3-, HSO4-, and SO42- as cations and anions and a wide range of alcohols/polyols composed of the functional groups CHn and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. Most notably, a semi-empirical middle-range parametrisation of direct organic-inorganic interactions in alcohol + water + salt solutions strongly improves the agreement between experimental and modelled activity coefficients. At room temperature, this novel thermodynamic model offers the possibility to compute equilibrium relative humidities, gas/particle partitioning and liquid-liquid phase separations with high accuracy. In further studies, other organic functional groups will be introduced. The model framework is not restricted to specific ions or organic compounds and is therefore also applicable for other research topics.

  3. A numerical algorithm for the explicit calculation of SU(N) and SL(N,C) Clebsch-Gordan coefficients

    SciTech Connect

    Alex, Arne; Delft, Jan von; Kalus, Matthias; Huckleberry, Alan

    2011-02-15

    We present an algorithm for the explicit numerical calculation of SU(N) and SL(N,C) Clebsch-Gordan coefficients, based on the Gelfand-Tsetlin pattern calculus. Our algorithm is well suited for numerical implementation; we include a computer code in an appendix. Our exposition presumes only familiarity with the representation theory of SU(2).

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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.

  6. Information-theoretic indices usage for the prediction and calculation of octanol-water partition coefficient.

    PubMed

    Persona, Marek; Kutarov, Vladimir V; Kats, Boris M; Persona, Andrzej; Marczewska, Barbara

    2007-01-01

    The paper describes the new prediction method of octanol-water partition coefficient, which is based on molecular graph theory. The results obtained using the new method are well correlated with experimental values. These results were compared with the ones obtained by use of ten other structure correlated methods. The comparison shows that graph theory can be very useful in structure correlation research.

  7. The Use of Reliability Coefficient to Increase Accuracy of the Calculation of n in Power Formulas.

    ERIC Educational Resources Information Center

    Ary, Donald; Karabinus, Robert

    The power of a statistical test is, in part, a function of the reliability of the dependable variable being analyzed. The substitution of sigma square divided by the reliability coefficient for sigma is proposed. This enables the researcher to incorporate dependent variable reliability information when determining the sample size required for a…

  8. A Tutorial on Calculating and Interpreting Regression Coefficients in Health Behavior Research

    ERIC Educational Resources Information Center

    Stellefson, Michael L.; Hanik, Bruce W.; Chaney, Beth H.; Chaney, J. Don

    2008-01-01

    Regression analyses are frequently employed by health educators who conduct empirical research examining a variety of health behaviors. Within regression, there are a variety of coefficients produced, which are not always easily understood and/or articulated by health education researchers. It is important to not only understand what these…

  9. Calculation of Thermal Expansion Coefficients of Pure Elements and their Alloys

    NASA Technical Reports Server (NTRS)

    Abel, Phillip; Bozzolo, Guillermo; Huff, Dennis (Technical Monitor)

    2002-01-01

    A simple algorithm for computing the coefficient of thermal expansion of pure elements and their alloys, based on features of the binding energy curve, is introduced. The BFS method for alloys is used to determine the binding energy curves of intermetallic alloys and Ni-base superalloys.

  10. External validation and prediction employing the predictive squared correlation coefficient test set activity mean vs training set activity mean.

    PubMed

    Schüürmann, Gerrit; Ebert, Ralf-Uwe; Chen, Jingwen; Wang, Bin; Kühne, Ralph

    2008-11-01

    The external prediction capability of quantitative structure-activity relationship (QSAR) models is often quantified using the predictive squared correlation coefficient, q (2). This index relates the predictive residual sum of squares, PRESS, to the activity sum of squares, SS, without postprocessing of the model output, the latter of which is automatically done when calculating the conventional squared correlation coefficient, r (2). According to the current OECD guidelines, q (2) for external validation should be calculated with SS referring to the training set activity mean. Our present findings including a mathematical proof demonstrate that this approach yields a systematic overestimation of the prediction capability that is triggered by the difference between the training and test set activity means. Example calculations with three regression models and data sets taken from literature show further that for external test sets, q (2) based on the training set activity mean may become even larger than r (2). As a consequence, we suggest to always use the test set activity mean when quantifying the external prediction capability through q (2) and to revise the respective OECD guidance document accordingly. The discussion includes a comparison between r (2) and q (2) value ranges and the q (2) statistics for cross-validation.

  11. Calculation of conversion coefficients using Chinese adult reference phantoms for air submersion and ground contamination.

    PubMed

    Lu, Wei; Qiu, Rui; Wu, Zhen; Li, Chunyan; Yang, Bo; Liu, Huan; Ren, Li; Li, Junli

    2017-03-21

    The effective and organ equivalent dose coefficients have been widely used to provide assessment of doses received by adult members of the public and by workers exposed to environmental radiation from nuclear facilities under normal or accidental situations. Advancements in phantom types, weighting factors, decay data, etc, have led to the publication of newer results in this regard. This paper presents a new set of conversion coefficients for air submersion and ground contamination (with the use of Geant4) for photons from 15 keV to 10 MeV using the Chinese and International Commission on Radiological Protection (ICRP) adult reference male and female phantoms. The radiation fields, except for energy spectrum at low energies, were validated by the data obtained from the Monte Carlo code YURI. The effective dose coefficients of monoenergetic photons, obtained for the ICRP adult reference phantoms, agree well with recently published data for air submersion and ground contamination with a plane source at a depth of 0.5 g cm(-2) in soil, but an average difference of 36.5% is observed for ground surface contamination with the abovementioned radiation field. The average differences in organ equivalent dose coefficients between the Chinese and the ICRP adult reference phantoms are within 6% for most organs, but noticeable differences of up to 70% or even higher are found at photon energies below 30 keV under air submersion. The effective dose coefficients obtained with the Chinese adult reference phantoms are greater than those of the ICRP adult reference phantoms above 30 keV and 0.5 MeV for ground contamination and air submersion, respectively; the average differences from the Chinese adult reference phantoms are about 3.6% and 0.4% in the whole energy range with maximum differences of 31.8% and 27.6% at 15 keV for air submersion and ground contamination respectively. These differences are attributed to anatomical discrepancies in overlying tissue mass of an

  12. Calculation of conversion coefficients using Chinese adult reference phantoms for air submersion and ground contamination

    NASA Astrophysics Data System (ADS)

    Lu, Wei; Qiu, Rui; Wu, Zhen; Li, Chunyan; Yang, Bo; Liu, Huan; Ren, Li; Li, Junli

    2017-03-01

    The effective and organ equivalent dose coefficients have been widely used to provide assessment of doses received by adult members of the public and by workers exposed to environmental radiation from nuclear facilities under normal or accidental situations. Advancements in phantom types, weighting factors, decay data, etc, have led to the publication of newer results in this regard. This paper presents a new set of conversion coefficients for air submersion and ground contamination (with the use of Geant4) for photons from 15 keV to 10 MeV using the Chinese and International Commission on Radiological Protection (ICRP) adult reference male and female phantoms. The radiation fields, except for energy spectrum at low energies, were validated by the data obtained from the Monte Carlo code YURI. The effective dose coefficients of monoenergetic photons, obtained for the ICRP adult reference phantoms, agree well with recently published data for air submersion and ground contamination with a plane source at a depth of 0.5 g cm‑2 in soil, but an average difference of 36.5% is observed for ground surface contamination with the abovementioned radiation field. The average differences in organ equivalent dose coefficients between the Chinese and the ICRP adult reference phantoms are within 6% for most organs, but noticeable differences of up to 70% or even higher are found at photon energies below 30 keV under air submersion. The effective dose coefficients obtained with the Chinese adult reference phantoms are greater than those of the ICRP adult reference phantoms above 30 keV and 0.5 MeV for ground contamination and air submersion, respectively; the average differences from the Chinese adult reference phantoms are about 3.6% and 0.4% in the whole energy range with maximum differences of 31.8% and 27.6% at 15 keV for air submersion and ground contamination respectively. These differences are attributed to anatomical discrepancies in overlying tissue mass of an

  13. Properties And Coefficient Program For The Calculation Of Thermodynamic Data (PAC2)

    NASA Technical Reports Server (NTRS)

    Mcbride, B. J.

    1989-01-01

    Program calculates ideal gas thermodynamic properties for any species for which molecular constant data available, and offers user choice of methodologies for performing thermodynamic calculations. PAC2 updated to PAC4. Improvements include increased user friendliness and ability to extrapolate thermodynamic properties for gases to higher temperatures using Wilhoit's formulas.

  14. Turbulent Transfer Coefficients and Calculation of Air Temperature inside Tall Grass Canopies in Land Atmosphere Schemes for Environmental Modeling.

    NASA Astrophysics Data System (ADS)

    Mihailovic, D. T.; Alapaty, K.; Lalic, B.; Arsenic, I.; Rajkovic, B.; Malinovic, S.

    2004-10-01

    A method for estimating profiles of turbulent transfer coefficients inside a vegetation canopy and their use in calculating the air temperature inside tall grass canopies in land surface schemes for environmental modeling is presented. The proposed method, based on K theory, is assessed using data measured in a maize canopy. The air temperature inside the canopy is determined diagnostically by a method based on detailed consideration of 1) calculations of turbulent fluxes, 2) the shape of the wind and turbulent transfer coefficient profiles, and 3) calculation of the aerodynamic resistances inside tall grass canopies. An expression for calculating the turbulent transfer coefficient inside sparse tall grass canopies is also suggested, including modification of the corresponding equation for the wind profile inside the canopy. The proposed calculations of K-theory parameters are tested using the Land Air Parameterization Scheme (LAPS). Model outputs of air temperature inside the canopy for 8 17 July 2002 are compared with micrometeorological measurements inside a sunflower field at the Rimski Sancevi experimental site (Serbia). To demonstrate how changes in the specification of canopy density affect the simulation of air temperature inside tall grass canopies and, thus, alter the growth of PBL height, numerical experiments are performed with LAPS coupled with a one-dimensional PBL model over a sunflower field. To examine how the turbulent transfer coefficient inside tall grass canopies over a large domain represents the influence of the underlying surface on the air layer above, sensitivity tests are performed using a coupled system consisting of the NCEP Nonhydrostatic Mesoscale Model and LAPS.


  15. Measurement and calculation of the sound absorption coefficient of pine wood charcoal

    NASA Astrophysics Data System (ADS)

    Suh, Jae Gap; Baik, Kyung min; Kim, Yong Tae; Jung, Sung Soo

    2013-10-01

    Although charcoal has been widely utilized for physical therapy and as a deodorant, water purifier, etc. due to its porous features, research on its role as a sound-absorbing material is rarely found. Thus, the sound absorption coefficients of pine wood charcoal were measured using an impedance tube and were compared with the theoretical predictions in the frequency range of 500˜ 5000 Hz. The theory developed in the current study only considers the lowest possible mode propagating along the air channels of the charcoal and shows good agreements with the measurements. As the frequency is increased, the sound absorption coefficients of pine wood charcoals also increase, but are lower than those of other commonly-used sound-absorbing materials.

  16. QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

    PubMed

    Toropov, A A; Toropova, A P; Raska, I

    2008-04-01

    Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).

  17. The calculation of the thermal rate coefficient by a method combining classical and quantum mechanics

    NASA Astrophysics Data System (ADS)

    Wahnström, Göran; Carmeli, Benny; Metiu, Horia

    1988-02-01

    We propose and test a method for computing flux-flux correlation functions (and thermal rate coefficients) which divides the degrees of freedom in two groups, one treated classically and the other quantum mechanically. The method is tested by applying it to a simple model for which we can also obtain exact results. The approximate method gives good results if the mass associated with the classical degrees of freedom exceeds 16 a.u.

  18. Calculations of the time-averaged local heat transfer coefficients in circulating fluidized bed

    SciTech Connect

    Dai, T.H.; Qian, R.Z.; Ai, Y.F.

    1999-04-01

    The great potential to burn a wide variety of fuels and the reduced emission of pollutant gases mainly SO{sub x} and NO{sub x} have inspired the investigators to conduct research at a brisk pace all around the world on circulating fluidized bed (CFB) technology. An accurate understanding of heat transfer to bed walls is required for proper design of CFB boilers. To develop an optimum economic design of the boiler, it is also necessary to know how the heat transfer coefficient depends on different design and operating parameters. It is impossible to do the experiments under all operating conditions. Thus, the mathematical model prediction is a valuable method instead. Based on the cluster renewal theory of heat transfer in circulating fluidized beds, a mathematical model for predicting the time-averaged local bed-to-wall heat transfer coefficients is developed. The effects of the axial distribution of the bed density on the time-average local heat transfer coefficients are taken into account via dividing the bed into a series of sections along its height. The assumptions are made about the formation and falling process of clusters on the wall. The model predictions are in an acceptable agreement with the published data.

  19. Conversion Coefficients for Proton Beams using Standing and Sitting Male Hybrid Computational Phantom Calculated in Idealized Irradiation Geometries.

    PubMed

    Alves, M C; Santos, W S; Lee, C; Bolch, W E; Hunt, J G; Júnior, A B Carvalho

    2016-09-24

    The aim of this study was the calculation of conversion coefficients for absorbed doses per fluence (DT/Φ) using the sitting and standing male hybrid phantom (UFH/NCI) exposure to monoenergetic protons with energy ranging from 2 MeV to 10 GeV. Sex-averaged effective dose per fluence (E/Φ) using the results of DT/Φ for the male and female hybrid phantom in standing and sitting postures were also calculated. Results of E/Φ of UFH/NCI standing phantom were also compared with tabulated effective dose conversion coefficients provided in ICRP publication 116. To develop an exposure scenario implementing the male UFH/NCI phantom in sitting and standing postures was used the radiation transport code MCNPX. Whole-body irradiations were performed using the recommended irradiation geometries by ICRP publication 116 antero-posterior (AP), postero-anterior (PA), right and left lateral, rotational (ROT) and isotropic (ISO). In most organs, the conversion coefficients DT/Φ were similar for both postures. However, relative differences were significant for organs located in the lower abdominal region, such as prostate, testes and urinary bladder, especially in the AP geometry. Results of effective dose conversion coefficients were 18% higher in the standing posture of the UFH/NCI phantom, especially below 100 MeV in AP and PA. In lateral geometry, the conversion coefficients values below 20 MeV were 16% higher in the sitting posture. In ROT geometry, the differences were below 10%, for almost all energies. In ISO geometry, the differences in E/Φ were negligible. The results of E/Φ of UFH/NCI phantom were in general below the results of the conversion coefficients provided in ICRP publication 116.

  20. Transport coefficients of normal liquid helium-4 calculated by path integral centroid molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Imaoka, Haruna; Kinugawa, Kenichi

    2017-03-01

    Thermal conductivity, shear viscosity, and bulk viscosity of normal liquid 4He at 1.7-4.0 K are calculated using path integral centroid molecular dynamics (CMD) simulations. The calculated thermal conductivity and shear viscosity above lambda transition temperature are on the same order of magnitude as experimental values, while the agreement of shear viscosity is better. Above 2.3 K the CMD well reproduces the temperature dependences of isochoric shear viscosity and of the time integral of the energy current and off-diagonal stress tensor correlation functions. The calculated bulk viscosity, not known in experiments, is several times larger than shear viscosity.

  1. Magnetotransport properties and calculation of the stability of GMR coefficients in CoNi/Cu multilayer quasi-one-dimensional structures

    NASA Astrophysics Data System (ADS)

    Trukhanov, A. V.; Grabchikov, S. S.; Sharko, S. A.; Trukhanov, S. V.; Trukhanova, K. L.; Volkova, O. S.; Shakin, A.

    2016-06-01

    The article describes a method for producing ferromagnetic/diamagnetic quasi-one-dimensional multilayer structures (CoNi/Cu nanowires within the pores of anodic aluminum oxide (AAO) matrices) and the results of the investigation of their magnetotransport properties. Dependences of the magnetoresistive factor were determined as a function of the thickness of diamagnetic layers, the geometrical ratio «length/thickness» of nanowires, the temperature and the external magnetic field. The principal possibility of the application of these systems as the active elements of magnetic field sensors is shown. The article also describes the proposed method of calculating the stability of giant magnetoresistance (GMR) coefficients in multilayer metal structures. This method is based on the calculation and analysis of time-temperature dependences of the interdiffusion coefficient. It determined the state of the ferromagnetic/diamagnetic interfaces where the spin-dependent scattering of charge carriers takes place.

  2. Theoretical calculations of pressure broadening coefficients for H2O perturbed by hydrogen or helium gas

    NASA Technical Reports Server (NTRS)

    Gamache, Robert R.; Pollack, James B.

    1995-01-01

    Halfwidths were calculated for H2O with H2 as a broadening gas and were estimated for He as the broadening species. The calculations used the model of Robert and Bonamy with parabolic trajectories and all relevant terms in the interaction potential. The calculations investigated the dependence of the halfwidth on the order of the atom-atom expansion, the rotational states, and the temperature in the range 200 to 400K. Finally, calculations were performed for many transitions of interest in the 5 micrometer window region of the spectrum. The resulting data will be supplied to Dr. R. Freedman for extracting accurate water mixing ratios from the analysis of the thermal channels for the Net Flux experiment on the Galileo probe.

  3. Comparison of activity coefficient models for atmospheric aerosols containing mixtures of electrolytes, organics, and water

    NASA Astrophysics Data System (ADS)

    Tong, Chinghang; Clegg, Simon L.; Seinfeld, John H.

    Atmospheric aerosols generally comprise a mixture of electrolytes, organic compounds, and water. Determining the gas-particle distribution of volatile compounds, including water, requires equilibrium or mass transfer calculations, at the heart of which are models for the activity coefficients of the particle-phase components. We evaluate here the performance of four recent activity coefficient models developed for electrolyte/organic/water mixtures typical of atmospheric aerosols. Two of the models, the CSB model [Clegg, S.L., Seinfeld, J.H., Brimblecombe, P., 2001. Thermodynamic modelling of aqueous aerosols containing electrolytes and dissolved organic compounds. Journal of Aerosol Science 32, 713-738] and the aerosol diameter dependent equilibrium model (ADDEM) [Topping, D.O., McFiggans, G.B., Coe, H., 2005. A curved multi-component aerosol hygroscopicity model framework: part 2—including organic compounds. Atmospheric Chemistry and Physics 5, 1223-1242] treat ion-water and organic-water interactions but do not include ion-organic interactions; these can be referred to as "decoupled" models. The other two models, reparameterized Ming and Russell model 2005 [Raatikainen, T., Laaksonen, A., 2005. Application of several activity coefficient models to water-organic-electrolyte aerosols of atmospheric interest. Atmospheric Chemistry and Physics 5, 2475-2495] and X-UNIFAC.3 [Erdakos, G.B., Change, E.I., Pandow, J.F., Seinfeld, J.H., 2006. Prediction of activity coefficients in liquid aerosol particles containing organic compounds, dissolved inorganic salts, and water—Part 3: Organic compounds, water, and ionic constituents by consideration of short-, mid-, and long-range effects using X-UNIFAC.3. Atmospheric Environment 40, 6437-6452], include ion-organic interactions; these are referred to as "coupled" models. We address the question—Does the inclusion of a treatment of ion-organic interactions substantially improve the performance of the coupled models over

  4. Transfer having a coupling coefficient higher than its active material

    NASA Technical Reports Server (NTRS)

    Lesieutre, George A. (Inventor); Davis, Christopher L. (Inventor)

    2001-01-01

    A coupling coefficient is a measure of the effectiveness with which a shape-changing material (or a device employing such a material) converts the energy in an imposed signal to useful mechanical energy. Device coupling coefficients are properties of the device and, although related to the material coupling coefficients, are generally different from them. This invention describes a class of devices wherein the apparent coupling coefficient can, in principle, approach 1.0, corresponding to perfect electromechanical energy conversion. The key feature of this class of devices is the use of destabilizing mechanical pre-loads to counter inherent stiffness. The approach is illustrated for piezoelectric and thermoelectrically actuated devices. The invention provides a way to simultaneously increase both displacement and force, distinguishing it from alternatives such as motion amplification, and allows transducer designers to achieve substantial performance gains for actuator and sensor devices.

  5. Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes.

    PubMed

    Fellinger, Michael R; Hector, Louis G; Trinkle, Dallas R

    2017-02-01

    We present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of bcc Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT) presented in Ref. (M.R. Fellinger, L.G. Hector Jr., D.R. Trinkle, 2017) [1]. All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP) (G. Kresse, J. Furthmüller, 1996) [2]. The data is stored in the NIST dSpace repository (http://hdl.handle.net/11256/671).

  6. Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas

    NASA Astrophysics Data System (ADS)

    Santos-Martins, Diogo; Fernandes, Pedro Alexandrino; Ramos, Maria João

    2016-11-01

    In the context of SAMPL5, we submitted blind predictions of the cyclohexane/water distribution coefficient (D) for a series of 53 drug-like molecules. Our method is purely empirical and based on the additive contribution of each solute atom to the free energy of solvation in water and in cyclohexane. The contribution of each atom depends on the atom type and on the exposed surface area. Comparatively to similar methods in the literature, we used a very small set of atomic parameters: only 10 for solvation in water and 1 for solvation in cyclohexane. As a result, the method is protected from overfitting and the error in the blind predictions could be reasonably estimated. Moreover, this approach is fast: it takes only 0.5 s to predict the distribution coefficient for all 53 SAMPL5 compounds, allowing its application in virtual screening campaigns. The performance of our approach (submission 49) is modest but satisfactory in view of its efficiency: the root mean square error (RMSE) was 3.3 log D units for the 53 compounds, while the RMSE of the best performing method (using COSMO-RS) was 2.1 (submission 16). Our method is implemented as a Python script available at https://github.com/diogomart/SAMPL5-DC-surface-empirical.

  7. Rouse-Bueche Theory and The Calculation of The Monomeric Friction Coefficient in a Filled System

    NASA Astrophysics Data System (ADS)

    Martinetti, Luca; Macosko, Christopher; Bates, Frank

    According to flexible chain theories of viscoelasticity, all relaxation and retardation times of a polymer melt (hence, any dynamic property such as the diffusion coefficient) depend on the monomeric friction coefficient, ζ0, i.e. the average drag force per monomer per unit velocity encountered by a Gaussian submolecule moving through its free-draining surroundings. Direct experimental access to ζ0 relies on the availability of a suitable polymer dynamics model. Thus far, no method has been suggested that is applicable to filled systems, such as filled rubbers or microphase-segregated A-B-A thermoplastic elastomers at temperatures where one of the blocks is glassy. Building upon the procedure proposed by Ferry for entangled and unfilled polymer melts, the Rouse-Bueche theory is applied to an undiluted triblock copolymer to extract ζ0 from the linear viscoelastic behavior in the rubber-glass transition region, and to estimate the size of Gaussian submolecules. At iso-free volume conditions, the so-obtained matrix monomeric friction factor is consistent with the corresponding value for the homopolymer melt. In addition, the characteristic Rouse dimensions are in good agreement with independent estimates based on the Kratky-Porod worm-like chain model. These results seem to validate the proposed approach for estimating ζ0 in a filled system. Although preliminary tested on a thermoplastic elastomer of the A-B-A type, the method may be extended and applied to filled homopolymers as well.

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

    NASA Astrophysics Data System (ADS)

    Salgado, F.; Morabito, L. K.; Oonk, J. B. R.; Salas, P.; Toribio, M. C.; Röttgering, H. J. A.; Tielens, A. G. G. M.

    2017-03-01

    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.

  9. Calculation of the relative uniformity coefficient on the green composites reinforced with cotton and hemp fabric

    NASA Astrophysics Data System (ADS)

    Baciu, Florin; Hadǎr, Anton; Sava, Mihaela; Marinel, Stǎnescu Marius; Bolcu, Dumitru

    2016-06-01

    In this paper it is studied the influence of discontinuities on elastic and mechanical properties of green composite materials (reinforced with fabric of cotton or hemp). In addition, it is studied the way variations of the volume f the reinforcement influences the elasticity modulus and the tensile strength for the studied composite materials. In order to appreciate the difference in properties between different areas of the composite material, and also the dimensions of the defective areas, we have introduced a relative uniformity coefficient with which the mechanical behavior of the studied composite is compared with a reference composite. To validate the theoretical results we have obtained we made some experiments, using green composites reinforced with fabric, with different imperfection introduced special by cutting the fabric.

  10. Evaluated activity and osmotic coefficients for aqueous solutions: Bi-univalent compounds of zinc, cadmium, and ethylene bis(trimethylammonium) chloride and iodide

    NASA Astrophysics Data System (ADS)

    Goldberg, R. N.

    1981-01-01

    A critical evaluation of the mean activity and osmotic coefficients in aqueous solutions of eleven bi-univalent compounds of zinc and cadmium and ethylene bis(trimethylammonium) chloride and iodide at 298.15 K is presented. Osmotic coefficients were calculated from direct vapor pressure measurements, from isopiestic measurements and from freezing point depression measurements. Activity coefficients were calculated from electromotive force measurements on galvanic cells with and without transference. Given are empirical coefficients for three different correlating equations, obtained by a weighted least squares fit of the experimental data, and tables consisting of the activity coefficients of the compounds, the osmotic coefficients and activity of water, and the excess Gibbs energy of the solution as functions of the molality for each electrolyte system. The literature coverage is through the computerized version of Chemical Abstracts of September 1979.

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

    NASA Astrophysics Data System (ADS)

    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.

  12. Convergence of Chapman-Enskog calculation of transport coefficients of magnetized argon plasma

    SciTech Connect

    Bruno, D.; Catalfamo, C.; Laricchiuta, A.; Giordano, D.; Capitelli, M.

    2006-07-15

    Convergence properties of the Chapman-Enskog method in the presence of a magnetic field for the calculation of the transport properties of nonequilibrium partially ionized argon have been studied emphasizing the role of the different collision integrals. In particular, the Ramsauer minimum of electron-argon cross sections affects the convergence of the Chapman-Enskog method at low temperature, while Coulomb collisions affect the results at higher temperatures. The presence of an applied magnetic field mitigates the slow convergence for the components affected by the field.

  13. Automated calculation of the evapotranspiration and crop coefficients for a large number of peatland sites using diurnal groundwater table fluctuations

    NASA Astrophysics Data System (ADS)

    Maurer, Eike; Bechtold, Michel; Dettmann, Ullrich; Tiemeyer, Bärbel

    2014-05-01

    Evapotranspiration is one of the main processes controlling peatland hydrology. Greenhouse gas (GHG) emissions from peatlands are in turn strongly controlled by the groundwater table. Through the increasing political and scientific interest to reduce GHG emissions, monitoring and modelling strategies to optimize re-wetting strategies and to quantify GHG emissions are needed. To achieve these aims, an accurate determination of the evapotranspiration as an essential part of the water balance is required. Many different approaches are known to determine the evapotranspiration. They are mostly either expensive or hard to parameterize. Plant specific crop coefficients (Kc-values) are an option to calculate plant-specific evapotranspiration but due to the lack of Kc-values for typical peatland vegetation types more data on evapotranspiration from peatlands in the temperate zone are required. Furthermore, simple methods to estimate evapotranspiration are needed especially for monitoring projects. Diurnal groundwater table fluctuations caused by root water uptake and groundwater inflow can be used to calculate daily evapotranspiration rates. This approach was first described by White (1932) who compared groundwater recovery rates at night to the decline during daytime. Besides the groundwater table data only the specific yield (Sy) is needed to calculate evapotranspiration. However, the method has some limitations because not all days can be evaluated which leads to data gaps during rainy and very dry or very wet periods. This study presents an automated method to calculate the specific yield, evapotranspiration and crop coefficients for a large number of sites covering all major peatland types and their typical land uses in Germany. As an input for our method, only groundwater level, precipitation and grass reference evapotranspiration (ET0) data is required. In a first step, the groundwater level data was smoothed by a LOESS function. In a second step, site-specific SY

  14. NICIL: A Stand Alone Library to Self-Consistently Calculate Non-Ideal Magnetohydrodynamic Coefficients in Molecular Cloud Cores

    NASA Astrophysics Data System (ADS)

    Wurster, James

    2016-09-01

    In this paper, we introduce Nicil: Non-Ideal magnetohydrodynamics Coefficients and Ionisation Library. Nicil is a stand-alone Fortran90 module that calculates the ionisation values and the coefficients of the non-ideal magnetohydrodynamics terms of Ohmic resistivity, the Hall effect, and ambipolar diffusion. The module is fully parameterised such that the user can decide which processes to include and decide upon the values of the free parameters, making this a versatile and customisable code. The module includes both cosmic ray and thermal ionisation; the former includes two ion species and three species of dust grains (positively charged, negatively charged, and neutral), and the latter includes five elements which can be doubly ionised. We demonstrate tests of the module, and then describe how to implement it into an existing numerical code.

  15. Calcul des coefficients aerodynamiques d'un avion complet par la methode rans

    NASA Astrophysics Data System (ADS)

    Lux, Quentin

    The evaluation of stability derivatives within the entire flight domain through the use of Computational Fluids Dynamics is one of the next challenges of numerical external aerodynamics. To remain competitive, aircraft manufacturers are increasingly turning to CFD to provide aerodynamic data in an effort to increase the quality of their products while reducing the development turnaround time and costs. However, the numerical analysis need to evolve to insure a higher fidelity and meets the need of the aircraft manufacturers and decrease wind-tunnel experiments. The present study aims to estimate the potential of a high-fidelity 3D CFD analysis in the determination of the aerodynamic behavior of an airplane in incidence and yaw. The complete methodology to obtain the static stability coefficients will be developed and the results compared with the experimental data. All the phases of the methodology will be presented including: the treatment of the geometry, the meshing process and the flow solving by a commercial CFD software. Important points to obtain a high-fidelity will also be developed as well as the verification and validation phase. The results will be presented as raw as well as with an error metric in order to estimate the accuracy of the current method. First, it will be applied on a validation case from the literature: the Drag Prediction Workshop II with the study of the DLR-F6. The test cases including a study at fixed CL as well as an incidence sweeping will be recreated. Then, the methodology will be applied to a Bombardier Research Aircraft. The various associations of components on the fuselage including the wing, the nacelle and the tail will be studied in incidence and yaw sweepings. The study concludes on the potential of such study with regard to its development costs in the cases presented here.

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

    PubMed

    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 %.

  17. The local skin dose conversion coefficients of electrons, protons and alpha particles calculated using the Geant4 code.

    PubMed

    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 <10 MeV. The computed LSDCCs for both 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.

  18. Activity coefficients and free energies of nonionic mixed surfactant solutions from vapor-pressure and freezing-point osmometry.

    PubMed

    MacNeil, Jennifer A; Ray, Gargi Basu; Leaist, Derek G

    2011-05-19

    The thermodynamic properties of mixed surfactant solutions are widely investigated, prompted by numerous practical applications of these systems and by interest in molecular association and self-organization. General techniques for measuring thermodynamic activities, such as isopiestic equilibration, are well-established for multicomponent solutions. Surprisingly, these techniques have not yet been applied to mixed surfactant solutions, despite the importance of the free energy for micelle stability. In this study, equations are developed for the osmotic coefficients of solutions of nonionic surfactant A + nonionic surfactant B. A mass-action model is used, with virial equations for the activity coefficients of the micelles and free surfactant monomer species. The equations are fitted to osmotic coefficients of aqueous decylsulfobetaine + dodecylsulfobetaine solutions measured by vapor-pressure and freezing-point osmometry. Equilibrium constants for mixed-micelle formation are calculated from the free monomer concentrations at the critical micelle concentrations. The derived activity coefficients of the micelles and free monomers indicate large departures from ideal solution behavior, even for dilute solutions of the surfactants. Stoichiometric activity coefficients of the total surfactant components are evaluated by Gibbs-Duhem integration of the osmotic coefficients. Relatively simple colligative property measurements hold considerable promise for free energy studies of multicomponent surfactant solutions.

  19. Using the Monte Carlo technique to calculate dose conversion coefficients for medical professionals in interventional radiology

    NASA Astrophysics Data System (ADS)

    Santos, W. S.; Carvalho, A. B., Jr.; Hunt, J. G.; Maia, A. F.

    2014-02-01

    The objective of this study was to estimate doses in the physician and the nurse assistant at different positions during interventional radiology procedures. In this study, effective doses obtained for the physician and at points occupied by other workers were normalised by air kerma-area product (KAP). The simulations were performed for two X-ray spectra (70 kVp and 87 kVp) using the radiation transport code MCNPX (version 2.7.0), and a pair of anthropomorphic voxel phantoms (MASH/FASH) used to represent both the patient and the medical professional at positions from 7 cm to 47 cm from the patient. The X-ray tube was represented by a point source positioned in the anterior posterior (AP) and posterior anterior (PA) projections. The CC can be useful to calculate effective doses, which in turn are related to stochastic effects. With the knowledge of the values of CCs and KAP measured in an X-ray equipment, at a similar exposure, medical professionals will be able to know their own effective dose.

  20. Extinction coefficients of CC and CC bands in ethyne and ethene molecules interacting with Cu+ and Ag+ in zeolites--IR studies and quantumchemical DFT calculations.

    PubMed

    Kozyra, Paweł; Góra-Marek, Kinga; Datka, Jerzy

    2015-02-05

    The values of extinction coefficients of CC and CC IR bands of ethyne and ethene interacting with Cu+ and Ag+ in zeolites were determined in quantitative IR experiments and also by quantumchemical DFT calculations with QM/MM method. Both experimental and calculated values were in very good agreement validating the reliability of calculations. The values of extinction coefficients of ethyne and ethene interacting with bare cations and cations embedded in zeolite-like clusters were calculated. The interaction of organic molecules with Cu+ and Ag+ in zeolites ZSM-5 and especially charge transfers between molecule, cation and zeolite framework was also discussed in relation to the values of extinction coefficients.

  1. Evaluation of the 1-octanol/water partition coefficient of nucleoside analogs via free energy estimated in quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Bayat, Z.; Movaffagh, J.

    2010-12-01

    The partition coefficients (log P) of nucleoside analogs determined by the difference in the free energies of hydration and solvation in water-saturated octanol using the thermodynamic integration method are reported. The log P values calculated in this approach are closer to the experimental values compared to other ab initio methods. Solvation free energy in water and octanol, free energy of cavity formation in water and Henry's constants, and some other parameters are estimated at the density functional theory (DFT) and Hartree-Fock level with 6-31G*, 6-31G, and 6-31+G basis sets. Surface area, mass, refractivity, volume, polarizability, and dipole moment are calculated for some drugs with HF and DFT methods. The results show that log P decreases with the decrease in polarizability and the increase in dipole moment.

  2. PyLDTk: Python toolkit for calculating stellar limb darkening profiles and model-specific coefficients for arbitrary filters

    NASA Astrophysics Data System (ADS)

    Parviainen, Hannu

    2015-10-01

    PyLDTk automates the calculation of custom stellar limb darkening (LD) profiles and model-specific limb darkening coefficients (LDC) using the library of PHOENIX-generated specific intensity spectra by Husser et al. (2013). It facilitates exoplanet transit light curve modeling, especially transmission spectroscopy where the modeling is carried out for custom narrow passbands. PyLDTk construct model-specific priors on the limb darkening coefficients prior to the transit light curve modeling. It can also be directly integrated into the log posterior computation of any pre-existing transit modeling code with minimal modifications to constrain the LD model parameter space directly by the LD profile, allowing for the marginalization over the whole parameter space that can explain the profile without the need to approximate this constraint by a prior distribution. This is useful when using a high-order limb darkening model where the coefficients are often correlated, and the priors estimated from the tabulated values usually fail to include these correlations.

  3. Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures

    NASA Astrophysics Data System (ADS)

    Ganbavale, G.; Zuend, A.; Marcolli, C.; Peter, T.

    2015-01-01

    comparison to the previous model version, when both versions are compared to our database of experimentally determined activity coefficients and related thermodynamic data. When comparing the previous and new AIOMFAC model parameterisations to the subsets of experimental data with all temperatures below 274 K or all temperatures above 322 K (i.e. outside a 25 K margin of the reference temperature of 298 K), applying the new parameterisation leads to 37% improvement in each of the two temperature ranges considered. The new parameterisation of AIOMFAC agrees well with a large number of experimental data sets. Larger model-measurement discrepancies were found particularly for some of the systems containing multi-functional organic compounds. The affected systems were typically also poorly represented at room temperature and further improvements will be necessary to achieve better performance of AIOMFAC in these cases (assuming the experimental data are reliable). The performance of the AIOMFAC parameterisation is typically better for systems containing relatively small organic compounds and larger deviations may occur in mixtures where molecules of high structural complexity such as highly oxygenated compounds or molecules of high molecular mass (e.g. oligomers) prevail. Nevertheless, the new parameterisation enables the calculation of activity coefficients for a wide variety of different aqueous/water-free organic solutions down to the low temperatures present in the upper troposphere.

  4. Direct measurement and theoretical calculation of the rate coefficient for Cl + CH3 from T = 202 - 298 K.

    SciTech Connect

    Payne, Walter A.; Harding, Lawrence B.; Stief, Louis J.; Parker, James F. , 1925-; Klippenstein, Stephen J.; Nesbitt, Fred L.; Cody, Regina J.

    2004-10-01

    The rate coefficient has been measured under pseudo-first-order conditions for the Cl + CH{sub 3} association reaction at T = 202, 250, and 298 K and P = 0.3-2.0 Torr helium using the technique of discharge-flow mass spectrometry with low-energy (12-eV) electron-impact ionization and collision-free sampling. Cl and CH{sub 3} were generated rapidly and simultaneously by reaction of F with HCl and CH{sub 4}, respectively. Fluorine atoms were produced by microwave discharge in an approximately 1% mixture of F{sub 2} in He. The decay of CH{sub 3} was monitored under pseudo-first-order conditions with the Cl-atom concentration in large excess over the CH{sub 3} concentration ([Cl]{sub 0}/[CH{sub 3}]{sub 0} = 9-67). Small corrections were made for both axial and radial diffusion and minor secondary chemistry. The rate coefficient was found to be in the falloff regime over the range of pressures studied. For example, at T = 202 K, the rate coefficient increases from 8.4 x 10{sup -12} at P = 0.30 Torr He to 1.8 x 10{sup -11} at P = 2.00 Torr He, both in units of cm{sup 3} molecule{sup -1} s{sup -1}. A combination of ab initio quantum chemistry, variational transition-state theory, and master-equation simulations was employed in developing a theoretical model for the temperature and pressure dependence of the rate coefficient. Reasonable empirical representations of energy transfer and of the effect of spin-orbit interactions yield a temperature- and pressure-dependent rate coefficient that is in excellent agreement with the present experimental results. The high-pressure limiting rate coefficient from the RRKM calculations is k{sub 2} = 6.0 x 10{sup -11} cm{sup 3} molecule{sup -1} s{sup -1}, independent of temperature in the range from 200 to 300 K.

  5. Calculation of the Combined Heat Transfer Coefficient of Hot-face on Cast Iron Cooling Stave Based on Thermal Test

    NASA Astrophysics Data System (ADS)

    Li, Feng-guang; Zhang, Jian-liang; Zuo, Hai-bin; Qin, Xuan; Qi, Cheng-lin

    2017-03-01

    Cooling effects of the cast iron cooling stave were tested with a specially designed experimental furnace under the conditions of different temperatures of 800 °C, 900 °C, 1,000 °C and 1,100 °C as well as different cooling water velocities of 0.5 m·s-1, 1.0 m·s-1, 1.5 m·s-1 and 2.0 m·s-1. Furthermore, the combined heat transfer coefficient of hot-face on cast iron cooling stave (αh-i) was calculated by heat transfer theory based on the thermal test. The calculated αh-i was then applied in temperature field simulation of cooling stave and the simulation results were compared with the experimental data. The calculation of αh-i indicates that αh-i increases rapidly as the furnace temperature increases while it increases a little as the water velocity increases. The comparison of the simulation results with the experimental data shows that the simulation results fit well with the experiment data under different furnace temperatures.

  6. Calculation of the second self-diffusion and viscosity virial coefficients of Lennard-Jones fluid by equilibrium molecular dynamics simulations.

    PubMed

    Oderji, Hassan Yousefi; Ding, Hongbin; Behnejad, Hassan

    2011-06-01

    The second self-diffusion and viscosity virial coefficients of the Lennard-Jones (LJ) fluid were calculated by a detailed evaluation of the velocity and shear-stress autocorrelation functions using equilibrium molecular dynamics simulations at low and moderate densities. Accurate calculation of these coefficients requires corresponding transport coefficient values with low degrees of uncertainty. These were obtained via very long simulations by increasing the number of particles and by using the knowledge of correlation functions in the Green-Kubo method in conjunction with their corresponding generalized Einstein relations. The values of the self-diffusion and shear viscosity coefficients have been evaluated for systems with reduced densities between 0.0005 and 0.05 and reduced temperatures from 0.7 to 30.0. This provides a new insight into the transport coefficients beyond what can be offered by the Rainwater-Friend theory, which has not been developed for the self-diffusion coefficient.

  7. Dose conversion coefficients for electron exposure of the human eye lens: calculations including a whole body phantom.

    PubMed

    Behrens, R

    2013-07-01

    In this work, conversion coefficients from electron fluence to absorbed dose to the eye lens were calculated using Monte Carlo simulations based on a detailed stylised eye model and a very simple but whole body phantom. These data supersede and complement data published earlier based on the simulation of only a single stylised eye. The new data differ from the old ones by not more than 3, 4, 7 and 16 % for angles of radiation incidence of α=0°, 15°, 30° and 45°, respectively, due to the inclusion of the whole body phantom. The data presented in the present work also complement those of a recent report of the International Commission on Radiological Protection (ICRP) (ICRP Publication 116), where conversion coefficients from electron fluence to absorbed dose to the lens of the eye are shown for solely 0°, 180° and isotropic radiation incidence (but for a much broader range of energies). In this article, values are provided for angles of incidence of 0° up to 180° in steps of 15° and for rotational geometry; no systematic deviation was observed from the values given in ICRP Publication 116 for 0° (based on the application of a bare eye) and 180° (based on the application of a voxel whole body phantom). Data are given for monoenergetic electrons from 0.1 up to 10 MeV and for a broad parallel beam geometry in vacuum.

  8. Mechanism behind the high thermoelectric power factor of SrTiO3 by calculating the transport coefficients

    NASA Astrophysics Data System (ADS)

    Shirai, Koun; Yamanaka, Kazunori

    2013-02-01

    The thermoelectric power factor of SrTiO3 is unusually high with respect to its mobility and band gap. Good thermoelectrics usually have high mobility and a narrow band gap, but such properties are not found in SrTiO3. We have determined the mechanism behind the high power factor by calculating the transport coefficients. The key to understanding the power factor is that different effective masses contribute to different transport phenomena. The discrepancy between the effective mass for the conductivity and the thermoelectric power showed that the conductivity and thermoelectric power are conveyed by electrons with different effective masses in the Brillouin zone. Light electrons were responsible for the high conductivity, whereas heavy electrons were responsible for the high thermoelectric power. The high carrier concentrations of more than 1020 cm-3 did not reduce the thermoelectric power of SrTiO3 above the classical limit. This indicates that the electrons carrying the thermoelectric power were not degenerate. This is achieved by a decrease in the Fermi energy and the contribution of the heavy electrons to the Seebeck coefficient. The strong dielectric screening also contributed to the high power factor. The Coulomb scattering by ionized impurities, which would usually reduce the carrier mobility, was effectively screened. These results clarify the mechanism behind the contribution of different types of electrons, and show that high thermoelectric power does not necessarily reduce conductivity. Our findings provide a new direction for the band engineering of thermoelectric materials.

  9. Using high-resolution laboratory and ground-based solar spectra to assess CH4 absorption coefficient calculations

    NASA Astrophysics Data System (ADS)

    Mendonca, J.; Strong, K.; Sung, K.; Devi, V. M.; Toon, G. C.; Wunch, D.; Franklin, J. E.

    2017-03-01

    A quadratic-speed-dependent Voigt line shape (qSDV) with line mixing (qSDV+LM), together with spectroscopic line parameters from Devi et al. [1,2] for the 2v3 band of CH4, was used to retrieve total columns of CH4 from atmospheric solar absorption spectra. The qSDV line shape (Tran et al., 2013) [3] with line mixing (Lévy et al., 1992) [4] was implemented into the forward model of GFIT (the retrieval algorithm that is at the heart of the GGG software (Wunch et al., 2015) [5]) to calculate CH4 absorption coefficients. High-resolution laboratory spectra of CH4 were used to assess absorption coefficients calculated using a Voigt line shape and spectroscopic parameters from the atm line list (Toon, 2014) [6]. The same laboratory spectra were used to test absorption coefficients calculated using the qSDV+LM line shape with spectroscopic line parameters from Devi et al. [1,2] for the 2v3 band of CH4 and a Voigt line shape for lines that don't belong to the 2v3 band. The spectral line list for lines that don't belong to the 2v3 band is an amalgamation of multiple spectral line lists. We found that for the P, Q, and R branches of the 2v3 band, the qSDV+LM simulated the laboratory spectra better than the Voigt line shape. The qSDV+LM was also used in the spectral fitting of high-resolution solar absorption spectra from four ground-based remote sensing sites and compared to spectra fitted with a Voigt line shape. The average root mean square (RMS) residual for 131,124 solar absorption spectra fitted with absorption coefficients calculated using the qSDV+LM for the 2v3 band of CH4 and the new spectral line list for lines for lines that don't belong to the 2v3 band, was reduced in the P, Q, and R branches by 5%, 13%, and 3%, respectively when compared with spectra fitted using a Voigt line shape and the atm line list. We found that the average total column of CH4 retrieved from these 131,124 spectra, with the qSDV+LM was 1.1±0.3% higher than the retrievals performed using a

  10. Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

    NASA Astrophysics Data System (ADS)

    Subramanian, Ramachandran; Schultz, Andrew J.; Kofke, David A.

    2017-03-01

    We develop an orientation sampling algorithm for rigid diatomic molecules, which allows direct generation of rings of images used for path-integral calculation of nuclear quantum effects. The algorithm treats the diatomic molecule as two independent atoms as opposed to one (quantum) rigid rotor. Configurations are generated according to a solvable approximate distribution that is corrected via the acceptance decision of the Monte Carlo trial. Unlike alternative methods that treat the systems as a quantum rotor, this atom-based approach is better suited for generalization to multi-atomic (more than two atoms) and flexible molecules. We have applied this algorithm in combination with some of the latest ab initio potentials of rigid H2 to compute fully quantum second virial coefficients, for which we observe excellent agreement with both experimental and simulation data from the literature.

  11. ACTIVE: a program to calculate and plot reaction rates from ANISN calculated fluxes

    SciTech Connect

    Judd, J.L.

    1981-12-01

    The ACTIVE code calculates spatial heating rates, tritium production rates, neutron reaction rates, and energy spectra from particle fluxes calculated by ANISN. ACTIVE has a variety of input options including the capability to plot all calculated spatial distributions. The code was primarily designed for use with fusion first wall/blanket systems, but could be applied to any one-dimensional problem.

  12. Limiting activity coefficients of some aromatic and aliphatic nitro compounds in water

    SciTech Connect

    Benes, M.; Dohnal, V.

    1999-09-01

    Limiting activity coefficients of nine nitroaromatic compounds and four nitroalkanes in water were determined in the range of environmentally related temperatures by measuring suitable phase equilibria. For liquid and solid nitroaromatics (nitrobenzene, 2-nitrotoluene, 3-nitrotoluene, 4-nitrotoluene, 2-nitrophenol, 3-nitrophenol, 4-nitrophenol, 1-chloro-2-nitrobenzene, and 1-chloro-4-nitrobenzene) the aqueous solubilities were measured by a conventional batch contacting method with UV spectrophotometric analysis, while for nitroalkanes (nitromethane, nitroethane, 1-nitropropane, and 2-nitropropane) the air-water partitioning (Henry`s law constant H{sub 12} or air-water partition coefficient K{sub aw}) was determined by the inert gas stripping method employing gas chromatography. Whenever possible, results were compared to literature values. Calculation of H{sub 12} or K{sub aw} for nitroaromatics from the measured solubilities is hindered by the lack of reliable vapor pressure data. On the basis of the temperature dependences of the solubilities measured, the enthalpies of solution at infinite dilution for the nitroaromatics in water were evaluated.

  13. A Programmable Calculator Activity, x = 1/x + 1.

    ERIC Educational Resources Information Center

    Snover, Stephen L.; Spikell, Mark A.

    An activity for secondary schools is presented and discussed which may be explored with a programmable calculator. The activity is non-standard and could not be easily explored without the use of a programmable calculator. Related activities are also discussed. Flow charts and programs for different programmable calculators are presented. (MP)

  14. Wave intensity amplification and attenuation in non-linear flow: implications for the calculation of local reflection coefficients.

    PubMed

    Mynard, Jonathan; Penny, Daniel J; Smolich, Joseph J

    2008-12-05

    Local reflection coefficients (R) provide important insights into the influence of wave reflection on vascular haemodynamics. Using the relatively new time-domain method of wave intensity analysis, R has been calculated as the ratio of the peak intensities (R(PI)) or areas (R(CI)) of incident and reflected waves, or as the ratio of the changes in pressure caused by these waves (R(DeltaP)). While these methods have not yet been compared, it is likely that elastic non-linearities present in large arteries will lead to changes in the size of waves as they propagate and thus errors in the calculation of R(PI) and R(CI). To test this proposition, R(PI), R(CI) and R(DeltaP) were calculated in a non-linear computer model of a single vessel with various degrees of elastic non-linearity, determined by wave speed and pulse amplitude (DeltaP(+)), and a terminal admittance to produce reflections. Results obtained from this model demonstrated that under linear flow conditions (i.e. as DeltaP(+)-->0), R(DeltaP) is equivalent to the square-root of R(PI) and R(CI) (denoted by R(PI)(p) and R(CI)(p)). However for non-linear flow, pressure-increasing (compression) waves undergo amplification while pressure-reducing (expansion) waves undergo attenuation as they propagate. Consequently, significant errors related to the degree of elastic non-linearity arise in R(PI) and R(CI), and also R(PI)(p) and R(CI)(p), with greater errors associated with larger reflections. Conversely, R(Delta)(P) is unaffected by the degree of non-linearity and is thus more accurate than R(PI) and R(CI).

  15. Estimation of air concentrations and profiles for polychlorinated dibenzo-p-dioxins and dibenzofurans from calculated vegetation-air partition coefficients

    SciTech Connect

    Kjeller, L.O.; Rappe, C.; Jones, K.C.

    1995-12-31

    Air concentrations of vapor and particulate phase polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) are predicted by use of calculated plant-air partition coefficients. The plant-air interaction is reduced to an octanol-air distribution at equilibrium. Partition coefficients are deduced from the fugacity approach and calculated from congener group average data of solubility, vapor pressure and octanol-water partition coefficient. Calculated partition coefficients were used for prediction of the PCDD/F levels and congener profile in air from archived herbage collected pre- and post-1940. Before 1940 the air had a fly ash or combustion derived PCDD/F composition. After 1940 Hp and OCDD/F are superimposed on the combustion pattern, reflection of their release from the extensive use of polychlorinated compounds, notably penta chlorophenol, but also related compounds.

  16. 40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98... GREENHOUSE GAS REPORTING Aluminum Production Pt. 98, Subpt. F, Table F-1 Table F-1 to Subpart F of Part 98—Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum...

  17. 40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98... GREENHOUSE GAS REPORTING Aluminum Production Pt. 98, Subpt. F, Table F-1 Table F-1 to Subpart F of Part 98—Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum...

  18. 40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98... GREENHOUSE GAS REPORTING Aluminum Production Pt. 98, Subpt. F, Table F-1 Table F-1 to Subpart F of Part 98—Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum...

  19. Direct calculation of the linear thermal expansion coefficients of MoS2 via symmetry-preserving deformations

    NASA Astrophysics Data System (ADS)

    Gan, Chee Kwan; Liu, Yu Yang Fredrik

    2016-10-01

    Using density-functional perturbation theory and the Grüneisen formalism, we directly calculate the linear thermal expansion coefficients (TECs) of a hexagonal bulk system MoS2 in the crystallographic a and c directions. The TEC calculation depends critically on the evaluation of a temperature-dependent quantity Ii(T ) , which is the integral of the product of heat capacity and Γi(ν ) , of frequency ν and strain type i , where Γi(ν ) is the phonon density of states weighted by the Grüneisen parameters. We show that to determine the linear TECs we may use minimally two uniaxial strains in the z direction and either the x or y direction. However, a uniaxial strain in either the x or y direction drastically reduces the symmetry of the crystal from a hexagonal one to a base-centered orthorhombic one. We propose to use an efficient and accurate symmetry-preserving biaxial strain in the x y plane to derive the same result for Γ (ν ) . We highlight that the Grüneisen parameter associated with a biaxial strain may not be the same as the average of Grüneisen parameters associated with two separate uniaxial strains in the x and y directions due to possible preservation of degeneracies of the phonon modes under a biaxial deformation. Large anisotropy of TECs is observed where the linear TEC in the c direction is about 1.8 times larger than that in the a or b direction at high temperatures. Our theoretical TEC results are compared with experiment. The symmetry-preserving approach adopted here may be applied to a broad class of two lattice-parameter systems such as hexagonal, trigonal, and tetragonal systems, which allows many complicated systems to be treated on a first-principles level.

  20. Effect of Colloids on the Calculation of Distribution Coefficients in Studies of Metal Sorption on Organic Matter

    NASA Astrophysics Data System (ADS)

    Straka, A. M.; Schijf, J.

    2010-12-01

    For proper calculation of distribution coefficients in metal sorption studies it is essential to fully separate dissolved from particulate metal. This is typically done via membrane filtration whereby the cutoff between dissolved and particulate fractions is somewhat arbitrarily set at 0.22 μm, dictated by available pore sizes. However, the pH-dependent formation of colloid-bound metal, able to bypass this procedure, can lead to analytical artifacts by adding an unknown and variable amount of particulate metal to the mechanically defined ‘dissolved’ pool, especially for organic substrates. We investigated this phenomenon in the context of yttrium and rare earth element (YREE) sorption on the marine macroalga Ulva lactuca (sea lettuce). U. lactuca is a suitable model for marine organic matter as it has a simple morphology, is ubiquitous throughout the world’s oceans, and readily sorbs a great variety of trace metals. Solutions containing all YREEs were equilibrated for 6-12 hours with dehydrated, powdered U. lactuca tissue over a wide pH range (3.0-8.5) at three ionic strengths (0.05, 0.5 and 5.0 M NaCl), after which aliquots were filtered through 0.22 μm membranes. The resulting filtrates were further separated into >30 kDa and >3 kDa colloidal fractions by sequential centrifugation in Amicon® ultrafiltration tubes. In all three experiments, YREEs are truly dissolved (<3 kDa) at low pH but almost entirely colloidal (>30 kDa) at high pH with a sharp transition in between, suggesting pH-dependent YREE complexation with large organic ligands released by the algal cells. The fraction of small colloids (3-30 kDa) is generally negligible. The same sorption edge emerged for fresh algal tissue, implying that the release of organic ligands is not caused by pervasive cell rupture. In 0.5 and 5.0 M NaCl solutions the sorption edge is centered around pH 6-8, but in 0.05 M NaCl it occurs around pH 4-6 whence more than 80% of dissolved YREEs is actually bound to

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

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    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. It is shown 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.

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

    DOE PAGES

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

    2015-08-04

    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. Importantmore » 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.« less

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

    SciTech Connect

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

    2015-08-04

    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.

  4. Calculation of weak protein-protein interactions: the pH dependence of the second virial coefficient.

    PubMed

    Elcock, A H; McCammon, J A

    2001-02-01

    Interactions between proteins are often sufficiently weak that their study through the use of conventional structural techniques becomes problematic. Of the few techniques capable of providing experimental measures of weak protein-protein interactions, perhaps the most useful is the second virial coefficient, B(22), which quantifies a protein solution's deviations from ideal behavior. It has long been known that B(22) can in principle be computed, but only very recently has it been demonstrated that such calculations can be performed using protein models of true atomic detail (Biophys. J. 1998, 75:2469-2477). The work reported here extends these previous efforts in an attempt to develop a transferable energetic model capable of reproducing the experimental trends obtained for two different proteins over a range of pH and ionic strengths. We describe protein-protein interaction energies by a combination of three separate terms: (i) an electrostatic interaction term based on the use of effective charges, (ii) a term describing the electrostatic desolvation that occurs when charged groups are buried by an approaching protein partner, and (iii) a solvent-accessible surface area term that is used to describe contributions from van der Waals and hydrophobic interactions. The magnitude of the third term is governed by an adjustable, empirical parameter, gamma, that is altered to optimize agreement between calculated and experimental values of B(22). The model is applied separately to the proteins lysozyme and chymotrypsinogen, yielding optimal values of gamma that are almost identical. There are, however, clear difficulties in reproducing B(22) values at the extremes of pH. Explicit calculation of the protonation states of ionizable amino acids in the 200 most energetically favorable protein-protein structures suggest that these difficulties are due to a neglect of the protonation state changes that can accompany complexation. Proper reproduction of the pH dependence of B

  5. Monte Carlo calculation of second and third virial coefficients of small-scale comb polymers on lattice.

    PubMed

    Shida, Kazuhito; Kasuya, Atsuo; Ohno, Kaoru; Kawazoe, Yoshiyuki; Nakamura, Yo

    2007-04-21

    This paper reports the first computational estimation of the comb polymers' third virial coefficients. The number of the chains in the comb polymers range from 5 to 11. An algorithm that counts the contributing terms of the third virial coefficients in an accelerated manner is presented along with its efficiency dependence on the polymers' size. In addition, the second virial coefficients are estimated for the comb polymers and compared to previously reported results.

  6. Calculating activation energies for temperature compensation in circadian rhythms

    NASA Astrophysics Data System (ADS)

    Bodenstein, C.; Heiland, I.; Schuster, S.

    2011-10-01

    Many biological species possess a circadian clock, which helps them anticipate daily variations in the environment. In the absence of external stimuli, the rhythm persists autonomously with a period of approximately 24 h. However, single pulses of light, nutrients, chemicals or temperature can shift the clock phase. In the case of light- and temperature-cycles, this allows entrainment of the clock to cycles of exactly 24 h. Circadian clocks have the remarkable property of temperature compensation, that is, the period of the circadian rhythm remains relatively constant within a physiological range of temperatures. For several organisms, temperature-regulated processes within the circadian clock have been identified in recent years. However, how these processes contribute to temperature compensation is not fully understood. Here, we theoretically investigate temperature compensation in general oscillatory systems. It is known that every oscillator can be locally temperature compensated around a reference temperature, if reactions are appropriately balanced. A balancing is always possible if the control coefficient with respect to the oscillation period of at least one reaction in the oscillator network is positive. However, for global temperature compensation, the whole physiological temperature range is relevant. Here, we use an approach which leads to an optimization problem subject to the local balancing principle. We use this approach to analyse different circadian clock models proposed in the literature and calculate activation energies that lead to temperature compensation.

  7. The effect of concentration- and temperature-dependent dielectric constant on the activity coefficient of NaCl electrolyte solutions

    SciTech Connect

    Valiskó, Mónika; Boda, Dezső

    2014-06-21

    Our implicit-solvent model for the estimation of the excess chemical potential (or, equivalently, the activity coefficient) of electrolytes is based on using a dielectric constant that depends on the thermodynamic state, namely, the temperature and concentration of the electrolyte, ε(c, T). As a consequence, the excess chemical potential is split into two terms corresponding to ion-ion (II) and ion-water (IW) interactions. The II term is obtained from computer simulation using the Primitive Model of electrolytes, while the IW term is estimated from the Born treatment. In our previous work [J. Vincze, M. Valiskó, and D. Boda, “The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations,” J. Chem. Phys. 133, 154507 (2010)], we showed that the nonmonotonic concentration dependence of the activity coefficient can be reproduced qualitatively with this II+IW model without using any adjustable parameter. The Pauling radii were used in the calculation of the II term, while experimental solvation free energies were used in the calculation of the IW term. In this work, we analyze the effect of the parameters (dielectric constant, ionic radii, solvation free energy) on the concentration and temperature dependence of the mean activity coefficient of NaCl. We conclude that the II+IW model can explain the experimental behavior using a concentration-dependent dielectric constant and that we do not need the artificial concept of “solvated ionic radius” assumed by earlier studies.

  8. Semi-classical calculations of self-broadening coefficients of OCS and HCN at temperatures between 200 K and 298 K.

    PubMed

    Jellali, C; Galalou, S; Cuisset, A; Dhib, M; Aroui, H

    2016-11-01

    For some temperatures of atmospheric interest from 200 to 298 K, the self-broadening coefficients of OCS-OCS and HCN-HCN collisional systems, at different strengths of electrostatic interactions, were calculated respectively for ν1 and ν2 bands for a wide range of rotational quantum numbers J. In particular, we have considered some lines that were not studied previously. We have employed the approximation of bi-resonance functions (Starikov, 2012) in the frame of the semiclassical model of Robert and Bonamy with exact trajectory (RBE). The calculated results are found to be fully consistent with the available experimental values of self-broadening coefficients of OCS and HCN. A comparative study shows that the RBE calculations reproduce the dependence of broadening coefficients on quantum number J much better than the simpler Robert and Bonamy model with parabolic trajectory (RB) for all considered temperatures.

  9. Semi-classical calculations of self-broadening coefficients of OCS and HCN at temperatures between 200 K and 298 K

    NASA Astrophysics Data System (ADS)

    Jellali, C.; Galalou, S.; Cuisset, A.; Dhib, M.; Aroui, H.

    2016-11-01

    For some temperatures of atmospheric interest from 200 to 298 K, the self-broadening coefficients of OCS-OCS and HCN-HCN collisional systems, at different strengths of electrostatic interactions, were calculated respectively for ν1 and ν2 bands for a wide range of rotational quantum numbers J. In particular, we have considered some lines that were not studied previously. We have employed the approximation of bi-resonance functions (Starikov, 2012) in the frame of the semiclassical model of Robert and Bonamy with exact trajectory (RBE). The calculated results are found to be fully consistent with the available experimental values of self-broadening coefficients of OCS and HCN. A comparative study shows that the RBE calculations reproduce the dependence of broadening coefficients on quantum number J much better than the simpler Robert and Bonamy model with parabolic trajectory (RB) for all considered temperatures.

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

    PubMed

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

    2016-09-20

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

  11. The determination of SO 42-, NaSO 4-, and MgSO 40 tracer diffusion coefficients and their application to diagenetic flux calculations

    NASA Astrophysics Data System (ADS)

    Applin, Kenneth R.; Lasaga, Antonio C.

    1984-10-01

    Sulfur-35 was used to monitor the non-steady-state tracer diffusion of the free sulfate ion and sulfate ion-pairs in aqueous solutions of MgSO 4 and Na 2SO 4. Diffusion coefficients were derived from radiotracer flux measurements taken over ionic strengths ranging from 0.001 to 0.7. The experimental tracer diffusion coefficient is a function of the diffusion coefficients of the free sulfate ion and the sulfate ion-pairs as well as the ion pair equilibrium constant. The free sulfate ion tracer diffusion coefficient was determined independently from both the MgSO 4 and Na 2SO 4, experiments and found to be 1.11 and 1.08 (in units of 10 -5cm2sec-1, ± 10%, respectively. These values closely agree with that calculated from the Nernst expression, 1.07 sx 10 -5cm2sec-1. The tracer diffusion coefficients of MgSO 40 and NaSO 4- were determined to be 0.85 and 1.23 sx 10 -5cm2sec-1, respectively. These numbers are in reasonable agreement with the earlier work on mutual diffusion coefficients by RARD and MILLER (1979b) ( DMgSO4o = 0.65, Dnaso4- = 1.19) and Harned and Hudson (1951) DMgSO40 = (0.70). A modified version of the theoretical equation developed by Pikal (1971) is proposed for predicting the tracer diffusion coefficients of many ion-pairs relevant to seawater. Many of these predicted values are found to be within 10-20% of the empirical values extracted from mutual diffusion data. The experimental and theoretical diffusion coefficient data are used to calculate revised coupled diffusion coefficients, D g, according to the model of Lasaga (1979).

  12. Calculation of 2-temperature plasma thermo-physical properties considering condensed phases: application to CO2-CH4 plasma: part 2. Transport coefficients

    NASA Astrophysics Data System (ADS)

    Niu, Chunping; Chen, Zhexin; Rong, Mingzhe; Wang, Chunlin; Wu, Yi; Yang, Fei; Wang, Xiaohua; Pang, Qingping

    2016-10-01

    The transport coefficients, namely thermal conductivity, viscosity and electrical conductivity, of CO2-CH4 mixture in and out of LTE are calculated in this paper. The calculation was based on local chemical equilibrium (LCE) and local phase equilibrium assumption. The 2-temperature composition results obtained with consideration of condensed phase in the previous paper (Part I) of this series were used in this calculation. The transport coefficients were calculated by classical Chapman-Enskog method simplified by Devoto. The results are presented for different temperatures (300-30 000 K), pressures (0.1-10 atm), non-equilibrium degrees (1-5), and CH4 molar proportions (0-100%). The influence of condensed graphite, non-LTE effect, mixture ratio and pressure on the composition and thermodynamic properties has been discussed. The results will serve as reliable reference data for computational simulation of CO2-CH4 plasmas.

  13. Comparison of aerodynamic coefficients obtained from theoretical calculations wind tunnel tests and flight tests data reduction for the alpha jet aircraft

    NASA Technical Reports Server (NTRS)

    Guiot, R.; Wunnenberg, H.

    1980-01-01

    The methods by which aerodynamic coefficients are determined and discussed. These include: calculations, wind tunnel experiments and experiments in flight for various prototypes of the Alpha Jet. A comparison of obtained results shows good correlation between expectations and in-flight test results.

  14. 40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 21 2011-07-01 2011-07-01 false Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98... GREENHOUSE GAS REPORTING Aluminum Production Pt. 98, Subpt. F, Table F-1 Table F-1 to Subpart F of Part...

  15. Temperature dependence of infinite dilution activity coefficients in octanol and octanol/water partition coefficients of some volatile halogenated organic compounds

    SciTech Connect

    Bhatai, S.R.; Sandler, S.I.

    1995-11-01

    The study of the fate and transport of volatile halogenated organic compounds in the environment is of interest as these chemicals, many of which have been classified as pollutants, are widely used as industrial solvents and are now appearing in water supplies. Infinite dilution activity coefficients and Henry`s law coefficients have been measured for 11 halogenated C{sub 1} to C{sub 3} compounds in 1-octanol above room temperature using a gas-liquid chromatographic measurement method. Then, using their earlier data for these substances in water and a correlation relating the limiting activity coefficients of a substance in pure water and in pure 1-octanol to their octanol/water partition coefficients, these latter quantities have been computed. One conclusion from these measurements is that the limiting activity coefficients in octanol and the octanol/water partition coefficients of the halogenated compounds studied are only weakly dependent on temperature over the range from 25 to 50 C. Also, from these and their earlier data, have estimated the infinite dilution partial molar excess enthalpies and excess entropies of these compounds in both 1-octanol and water.

  16. Molecular interactions in 1-butanol + IL solutions by measuring and modeling activity coefficients.

    PubMed

    Nann, Alexander; Mündges, Jan; Held, Christoph; Verevkin, Sergey P; Sadowski, Gabriele

    2013-03-21

    Molecular interactions in 1-butanol + ionic liquid (IL) solutions have been investigated by measuring and modeling activity-coefficient data. The activity coefficients in binary solutions containing 1-butanol and an IL were determined experimentally: the ILs studied were 1-decyl-3-methyl-imidazolium tetracyanoborate ([Im10.1](+)[tcb](-)), 4-decyl-4-methyl-morpholinium tetracyanoborate ([Mo10.1](+)[tcb](-)), 1-decyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide ([Im10.1](+)[ntf2](-)), and 4-decyl-4-methyl-morpholinium bis(trifluoromethylsulfonyl)imide ([Mo10.1](+)[ntf2](-)). The methods used to determine the activity coefficients included vapor-pressure osmometry, headspace-gas chromatography, and gas-liquid chromatography. The results from all of these techniques were combined to obtain activity-coefficient data over the entire IL concentration range, and the ion-specific interactions of the ILs investigated were identified with 1-butanol. The highest (1-butanol)-IL interactions of the ILs considered in this work were found for [Im10.1](+)[tcb](-); thus, [Im10.1](+)[tcb](-) showed the highest affinity for 1-butanol in a binary mixture. The experimental data were modeled with the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT). PC-SAFT was able to accurately describe the pure IL and (1-butanol)-IL data. Moreover, the model was shown to be predictive and extrapolative with respect to concentration and temperature.

  17. Extending the Diffuse Layer Model of Surface Acidity Behavior: III. Estimating Bound Site Activity Coefficients

    EPA Science Inventory

    Although detailed thermodynamic analyses of the 2-pK diffuse layer surface complexation model generally specify bound site activity coefficients for the purpose of accounting for those non-ideal excess free energies contributing to bound site electrochemical potentials, in applic...

  18. He Interpolation Gas Thermometry with Different Virial Coefficients and Gas Densities and Model Calculation of a Temperature Profile with Radiative Heat Transfer

    NASA Astrophysics Data System (ADS)

    Tamura, O.; Nakano, T.; Takasu, S.

    2015-08-01

    He interpolating constant-volume gas thermometer scales are compared using different virial coefficients and gas densities for a temperature range of 3 K to the triple point of Ne (24.5561 K). The differences between the International Temperature Scale of 1990 (ITS-90) and the interpolation scale, which follows the definition of the ITS-90 but uses the second and third virial coefficients of the recent ab initio calculations, have maxima of about 0.08 mK and 0.13 mK for gas densities of and , respectively. The differences between the ITS-90 and the interpolation scale using only the ab initio second virial coefficient have maxima of about 0.08 mK and 0.14 mK for the same respective sequence of gas densities. The ITS-90 temperatures obtained in eight runs with gas densities from to agree with a polynomial of the resistance of a rhodium-iron resistance thermometer within 0.2 mK. To calculate the temperature profile along the pressure-sensing tube connecting the low temperature part of the constant-volume gas thermometer to room temperature, a calculation model is proposed that takes into account not only the thermal conductivity of the tube wall but also the radiative heat transfer between the tube and the vacuum jacket enclosing it. The calculation results of this model approximate the measured profile better than the conventional calculations that neglect the radiative heat transfer.

  19. Variations in Soil Properties and Herbicide Sorption Coefficients with Depth in Relation to PRZM (Pesticide Root Zone Model) Calculations

    Technology Transfer Automated Retrieval System (TEKTRAN)

    There are few experimental data available on how herbicide sorption coefficients change across small increments within soil profiles. Soil profiles were obtained from three landform elements (eroded upper slope, deposition zone, and eroded waterway) in a strongly eroded agricultural field and segmen...

  20. Effect of absorption parameters on calculation of the dose coefficient: example of classification of industrial uranium compounds.

    PubMed

    Chazel, V; Houpert, P; Paquet, F; Ansoborlo, E

    2001-01-01

    In the Human Respiratory Tract Model (HRTM) described in ICRP Publication 66, time-dependent dissolution is described by three parameters: the fraction dissolved rapidly, fr, and the rapid and slow dissolution rates sr and ss. The effect of these parameters on the dose coefficient has been studied. A theoretical analysis was carried out to determine the sensitivity of the dose coefficient to variations in the values of these absorption parameters. Experimental values of the absorption parameters and the doses per unit intake (DPUI) were obtained from in vitro dissolution tests, or from in vivo experiments with rats, for five industrial uranium compounds UO2, U3O8, UO4, UF4 and a mixture of uranium oxides. These compounds were classified in terms of absorption types (F, M or S) according to ICRP. The overall result was that the factor which has the greatest influence on the dose coefficient was the slow dissolution rate ss. This was verified experimentally, with a variation of 20% to 55% for the DPUI according to the absorption type of the compound. In contrast, the rapid dissolution rate sr had little effect on the dose coefficient, excepted for Type F compounds.

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

    NASA Astrophysics Data System (ADS)

    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.

  2. Fluence-to-dose conversion coefficients for neutrons and protons calculated using the PHITS code and ICRP/ICRU adult reference computational phantoms.

    PubMed

    Sato, Tatsuhiko; Endo, Akira; Zankl, Maria; Petoussi-Henss, Nina; Niita, Koji

    2009-04-07

    The fluence to organ-dose and effective-dose conversion coefficients for neutrons and protons with energies up to 100 GeV was calculated using the PHITS code coupled to male and female adult reference computational phantoms, which are to be released as a common ICRP/ICRU publication. For the calculation, the radiation and tissue weighting factors, w(R) and w(T), respectively, as revised in ICRP Publication 103 were employed. The conversion coefficients for effective dose equivalents derived using the radiation quality factors of both Q(L) and Q(y) relationships were also estimated, utilizing the functions for calculating the probability densities of the absorbed dose in terms of LET (L) and lineal energy (y), respectively, implemented in PHITS. By comparing these data with the corresponding data for the effective dose, we found that the numerical compatibilities of the revised w(R) with the Q(L) and Q(y) relationships are fairly established. The calculated data of these dose conversion coefficients are indispensable for constructing the radiation protection systems based on the new recommendations given in ICRP103 for aircrews and astronauts, as well as for workers in accelerators and nuclear facilities.

  3. Efficiency and accuracy of the perturbation response coefficient generation method for whole core comet calculations in BWR and CANDU configurations

    SciTech Connect

    Zhang, D.; Rahnema, F.

    2013-07-01

    The coarse mesh transport method (COMET) is a highly accurate and efficient computational tool which predicts whole-core neutronics behaviors for heterogeneous reactor cores via a pre-computed eigenvalue-dependent response coefficient (function) library. Recently, a high order perturbation method was developed to significantly improve the efficiency of the library generation method. In that work, the method's accuracy and efficiency was tested in a small PWR benchmark problem. This paper extends the application of the perturbation method to include problems typical of the other water reactor cores such as BWR and CANDU bundles. It is found that the response coefficients predicted by the perturbation method for typical BWR bundles agree very well with those directly computed by the Monte Carlo method. The average and maximum relative errors in the surface-to-surface response coefficients are 0.02%-0.05% and 0.06%-0.25%, respectively. For CANDU bundles, the corresponding quantities are 0.01%-0.05% and 0.04% -0.15%. It is concluded that the perturbation method is highly accurate and efficient with a wide range of applicability. (authors)

  4. Developpement de methodes de calcul de coefficients de sensibilite des sections efficaces multigroupes autoprotegees et de sensibilite implicite du keff aux densites isotopiques

    NASA Astrophysics Data System (ADS)

    Dion, Maxime

    Since deterministic codes use a multigroup scheme, self-shielding calculations are required before one can carry out neutron transport calculations. These calculations are used to obtain multigroup cross sections where flux depressions at resonance energies are properly taken into account. For each system where a transport solution is required, self-shielding calculations must be carried out beforehand. Multigroup cross sections in the resonant energy range are therefore system-dependent quantities. This means that a variation on a reactor parameter, an isotopic density for example, will have an impact on the resonant self-shielded cross sections. It is therefore relevant to distinguish between two types of effects resulting from a variation on a given parameter. This parameter can explicitly appear in the transport equation (for example, an isotopic density explicitly appears through the macroscopic cross sections of the corresponding mixture) and perturb the multiplication factor keff (or any other quantity obtained from solving the transport equation). This is called an explicit effect. This parameter variation can also affect self-shielding calculations and perturb resonant multigroup cross sections, which can themselves cause a variation of keff. This is what we refer to as an implicit effect. In general, the keff perturbations resulting from the implicit effect have the opposite sign of those resulting from the explicit effect. When a variation on a parameter leads to a perturbation on another parameter, following a transport calculation for instance, we can compute sensitivity coefficients between those two parameters. In this thesis, we consider the self-shielded cross sections and keff sensitivity coefficients to isotopic densities. More precisely, we develop methods to compute the self-shielded cross sections sensitivity to densities arising from two different self-shielding models, an equivalent dilution model and a subgroup model. Once these

  5. Determination of the activity coefficient of Am in liquid Al by electrochemical methods

    NASA Astrophysics Data System (ADS)

    De Córdoba, G.; Laplace, A.; Conocar, O.; Lacquement, J.

    2009-09-01

    The activity coefficient of americium in liquid aluminium has been determined by electrochemical methods. To the author's knowledge, this is the first time this value is published in the open literature. For radiation safety reasons only 100 mg of this highly radioactive element were permitted to be manipulated inside the glove-box. Hence an "ad hoc" experimental set-up, which allows working with small amounts of solvent, has been designed. The Am(III) solution has been prepared by direct AmO 2 dissolution into CaCl 2-NaCl; the conversion into its chloride form has been achieved by carbochlorination (Cl 2 + C) at 600 °C. Cyclic voltammetry technique, performed in the obtained CaCl 2-NaCl-AmCl 3 solution, has allowed a first estimation for the logarithm of the activity coefficient, being equal to logγ=-6.7±1 at 700 °C.

  6. A program for calculating photonic band structures, Green's functions and transmission/reflection coefficients using a non-orthogonal FDTD method

    NASA Astrophysics Data System (ADS)

    Ward, A. J.; Pendry, J. B.

    2000-06-01

    In this paper we present an updated version of our ONYX program for calculating photonic band structures using a non-orthogonal finite difference time domain method. This new version employs the same transparent formalism as the first version with the same capabilities for calculating photonic band structures or causal Green's functions but also includes extra subroutines for the calculation of transmission and reflection coefficients. Both the electric and magnetic fields are placed onto a discrete lattice by approximating the spacial and temporal derivatives with finite differences. This results in discrete versions of Maxwell's equations which can be used to integrate the fields forwards in time. The time required for a calculation using this method scales linearly with the number of real space points used in the discretization so the technique is ideally suited to handling systems with large and complicated unit cells.

  7. Activation Calculation for a Fusion Experimental Breeder, Feb-E

    NASA Astrophysics Data System (ADS)

    Feng, K. M.

    2003-06-01

    Using an activation calculation code FDKR and its associated data library AF-DCDLIB to calculate the radioactivity, decay heat, waste disposal rating and biological hazard potential from activation products, actinides and fission products in the FEB-E. The codes and libraries used in calculation are introduced briefly, and calculation results and decay curves of related hazards after the shutdown of one-year operation of the FEB-E are given. Results obtained show that the total radioactivity inventory, decay heat and BHP at shutdown are 5.74 × 1013MBq, 8.34MW and 4.08 × 108km3 of air for 316SS structure material, respectively.

  8. Dose estimation for astronauts using dose conversion coefficients calculated with the PHITS code and the ICRP/ICRU adult reference computational phantoms.

    PubMed

    Sato, Tatsuhiko; Endo, Akira; Sihver, Lembit; Niita, Koji

    2011-03-01

    Absorbed-dose and dose-equivalent rates for astronauts were estimated by multiplying fluence-to-dose conversion coefficients in the units of Gy.cm(2) and Sv.cm(2), respectively, and cosmic-ray fluxes around spacecrafts in the unit of cm(-2) s(-1). The dose conversion coefficients employed in the calculation were evaluated using the general-purpose particle and heavy ion transport code system PHITS coupled to the male and female adult reference computational phantoms, which were released as a common ICRP/ICRU publication. The cosmic-ray fluxes inside and near to spacecrafts were also calculated by PHITS, using simplified geometries. The accuracy of the obtained absorbed-dose and dose-equivalent rates was verified by various experimental data measured both inside and outside spacecrafts. The calculations quantitatively show that the effective doses for astronauts are significantly greater than their corresponding effective dose equivalents, because of the numerical incompatibility between the radiation quality factors and the radiation weighting factors. These results demonstrate the usefulness of dose conversion coefficients in space dosimetry.

  9. Cylindrical angular spectrum using Fourier coefficients of point light source and its application to fast hologram calculation.

    PubMed

    Oh, Seungtaik; Jeong, Il Kwon

    2015-11-16

    We will introduce a new simple analytic formula of the Fourier coefficient of the 3D field distribution of a point light source to generate a cylindrical angular spectrum which captures the object wave in 360° in the 3D Fourier space. Conceptually, the cylindrical angular spectrum can be understood as a cylindrical version of the omnidirectional spectral approach of Sando et al. Our Fourier coefficient formula is based on an intuitive observation that a point light radiates uniformly in all directions. Our formula is defined over all frequency vectors lying on the entire sphere in the 3D Fourier space and is more natural and computationally more efficient for all around recording of the object wave than that of the previous omnidirectional spectral method. A generalized frequency-based occlusion culling method for an arbitrary complex object is also proposed to enhance the 3D quality of a hologram. As a practical application of the cylindrical angular spectrum, an interactive hologram example is presented together with implementation details.

  10. Modeling Secondary Organic Aerosols over Europe: Impact of Activity Coefficients and Viscosity

    NASA Astrophysics Data System (ADS)

    Kim, Y.; Sartelet, K.; Couvidat, F.

    2014-12-01

    Semi-volatile organic species (SVOC) can condense on suspended particulate materials (PM) in the atmosphere. The modeling of condensation/evaporation of SVOC often assumes that gas-phase and particle-phase concentrations are at equilibrium. However, recent studies show that secondary organic aerosols (SOA) may not be accurately represented by an equilibrium approach between the gas and particle phases, because organic aerosols in the particle phase may be very viscous. The condensation in the viscous liquid phase is limited by the diffusion from the surface of PM to its core. Using a surrogate approach to represent SVOC, depending on the user's choice, the secondary organic aerosol processor (SOAP) may assume equilibrium or model dynamically the condensation/evaporation between the gas and particle phases to take into account the viscosity of organic aerosols. The model is implemented in the three-dimensional chemistry-transport model of POLYPHEMUS. In SOAP, activity coefficients for organic mixtures can be computed using UNIFAC for short-range interactions between molecules and AIOMFAC to also take into account the effect of inorganic species on activity coefficients. Simulations over Europe are performed and POLYPHEMUS/SOAP is compared to POLYPHEMUS/H2O, which was previously used to model SOA using the equilibrium approach with activity coefficients from UNIFAC. Impacts of the dynamic approach on modeling SOA over Europe are evaluated. The concentrations of SOA using the dynamic approach are compared with those using the equilibrium approach. The increase of computational cost is also evaluated.

  11. Correlation and prediction of partition coefficient using nonrandom two-liquid segment activity coefficient model for solvent system selection in counter-current chromatography separation.

    PubMed

    Ren, Da-Bing; Yang, Zhao-Hui; Liang, Yi-Zeng; Ding, Qiong; Chen, Chen; Ouyang, Mei-Lan

    2013-08-02

    Selection of a suitable solvent system is the first and foremost step for a successful counter-current chromatography (CCC) separation. In this paper, a thermodynamic model, nonrandom two-liquid segment activity coefficient model (NRTL-SAC) which uses four types of conceptual segments to describe the effective surface interactions for each solvent and solute molecule, was employed to correlate and predict the partition coefficients (K) of a given compound in a specific solvent system. Then a suitable solvent system was selected according to the predicted partition coefficients. Three solvent system families, heptane/methanol/water, heptane/ethyl acetate/methanol/water (Arizona) and hexane/ethyl acetate/methanol/water, and several solutes were selected to investigate the effectiveness of the NRTL-SAC model for predicting the partition coefficients. Comparison between experimental results and predicted results showed that the NRTL-SAC model is of potential for estimating the K value of a given compound. Also a practical separation case on magnolol and honokiol suggests the NRTL-SAC model is effective, reliable and practical for the purpose of predicting partition coefficients and selecting a suitable solvent system for CCC separation.

  12. Direct measurement and theoretical calculation of the rate coefficient for Cl+CH3 in the range from T=202-298 K.

    PubMed

    Parker, James K; Payne, Walter A; Cody, Regina J; Nesbitt, Fred L; Stief, Louis J; Klippenstein, Stephen J; Harding, Lawrence B

    2007-02-15

    The rate coefficient has been measured under pseudo-first-order conditions for the Cl+CH3 association reaction at T=202, 250, and 298 K and P=0.3-2.0 Torr helium using the technique of discharge-flow mass spectrometry with low-energy (12-eV) electron-impact ionization and collision-free sampling. Cl and CH3 were generated rapidly and simultaneously by reaction of F with HCl and CH4, respectively. Fluorine atoms were produced by microwave discharge in an approximately 1% mixture of F2 in He. The decay of CH3 was monitored under pseudo-first-order conditions with the Cl-atom concentration in large excess over the CH3 concentration ([Cl]0/[CH3]0=9-67). Small corrections were made for both axial and radial diffusion and minor secondary chemistry. The rate coefficient was found to be in the falloff regime over the range of pressures studied. For example, at T=202 K, the rate coefficient increases from 8.4x10(-12) at P=0.30 Torr He to 1.8x10(-11) at P=2.00 Torr He, both in units of cm3 molecule-1 s-1. A combination of ab initio quantum chemistry, variational transition-state theory, and master-equation simulations was employed in developing a theoretical model for the temperature and pressure dependence of the rate coefficient. Reasonable empirical representations of energy transfer and of the effect of spin-orbit interactions yield a temperature- and pressure-dependent rate coefficient that is in excellent agreement with the present experimental results. The high-pressure limiting rate coefficient from the RRKM calculations is k2=6.0x10(-11) cm3 molecule-1 s-1, independent of temperature in the range from 200 to 300 K.

  13. Improved estimation of solubility and partitioning through correction of UNIFAC-derived activity coefficients

    SciTech Connect

    Banerjee, S.; Howard, P.H.

    1988-07-01

    Octanol-water partition coefficients (K/sub ow/) of 75 compounds ranging over 9 orders of magnitude are correlated by log K/sub ow/ = -0.40 + 0.73 log (..gamma../sub W/)/sub U/ -0.39 log (..gamma../sub 0/)/sub U/ (r = 0.98), where (..gamma..//sub W/)/sub U/ and (..gamma../sub 0/)/sub U/ are UNIFAC-derived activity coefficients in water and octanol, respectively. The constants 0.73 and -0.39 are obtained empirically and are intended to compensate for group nonadditivity. Correction factors of similar magnitude are obtained in independent correlations of water solubility with (..gamma../sub W/)/sub U/ and of octanol solubility with (..gamma../sub 0/)/sub U/, thereby confirming the validity of the approach.

  14. Calculation of net emission coefficient of electrical discharge machining arc plasmas in mixtures of nitrogen with graphite, copper and tungsten

    NASA Astrophysics Data System (ADS)

    Adineh, V. R.; Coufal, O.; Bartlova, M.

    2015-10-01

    This work reports theoretical calculations of electrical discharge machining (EDM) radiative properties for mixture systems of N2-C, N2-Cu and N2-W arc plasmas, in the temperature range of 3000-10 000 K, and at 1 and 10 bar pressures. Radiative properties are computed for various plasma sizes as well as vapour proportions. Calculations consider line overlapping with spectrum coverage from 30 to 10 000 nm. Doppler, Natural, Van-der-Waals, Resonance and Stark broadening are taken into account as the line broadening mechanisms. Besides, continuum calculations consider bound-free and free-free emissions along with molecular bands radiation for selected molecular systems. Results show that contamination vapours of EDM electrode have strong influence on the amount of EDM plasma radiation to the surrounding environment. However, comparison of impurities from workpiece with electrode one indicates that Fe vapour has stronger impact on modifying the EDM arc plasma radiative properties, compared to the C, Cu and W species studied in this research.

  15. Removing the barrier to the calculation of activation energies

    SciTech Connect

    Mesele, Oluwaseun O.; Thompson, Ward H.

    2016-10-06

    Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work.

  16. Selected organ dose conversion coefficients for external photons calculated using ICRP adult voxel phantoms and Monte Carlo code FLUKA.

    PubMed

    Patni, H K; Nadar, M Y; Akar, D K; Bhati, S; Sarkar, P K

    2011-11-01

    The adult reference male and female computational voxel phantoms recommended by ICRP are adapted into the Monte Carlo transport code FLUKA. The FLUKA code is then utilised for computation of dose conversion coefficients (DCCs) expressed in absorbed dose per air kerma free-in-air for colon, lungs, stomach wall, breast, gonads, urinary bladder, oesophagus, liver and thyroid due to a broad parallel beam of mono-energetic photons impinging in anterior-posterior and posterior-anterior directions in the energy range of 15 keV-10 MeV. The computed DCCs of colon, lungs, stomach wall and breast are found to be in good agreement with the results published in ICRP publication 110. The present work thus validates the use of FLUKA code in computation of organ DCCs for photons using ICRP adult voxel phantoms. Further, the DCCs for gonads, urinary bladder, oesophagus, liver and thyroid are evaluated and compared with results published in ICRP 74 in the above-mentioned energy range and geometries. Significant differences in DCCs are observed for breast, testis and thyroid above 1 MeV, and for most of the organs at energies below 60 keV in comparison with the results published in ICRP 74. The DCCs of female voxel phantom were found to be higher in comparison with male phantom for almost all organs in both the geometries.

  17. Calculation of the convective heat transfer coefficient and thermal diffusivity of cucumbers using numerical simulation and the inverse method.

    PubMed

    da Silva, Wilton Pereira; E Silva, Cleide M D P S

    2014-09-01

    Cooling of fruits and vegetables, immediately after the harvest, has been a widely used method for maximizing post-harvest life. In this paper, an optimization algorithm and a numerical solution are used to determine simultaneously the convective heat transfer coefficient, hH, and the thermal diffusivity, α, for an individual solid with cylindrical shape, using experimental data obtained during its cooling. To this end, the one-dimensional diffusion equation in cylindrical coordinates is discretized and numerically solved through the finite volume method, with a fully implicit formulation. This solution is coupled to an optimizer based on the inverse method, in which the chi-square referring to the fit of the numerical simulation to the experimental data is used as objective function. The optimizer coupled to the numerical solution was applied to experimental data relative to the cooling of a cucumber. The obtained results for α and hH were coherent with the values available in the literature. With the results obtained in the optimization process, the cooling kinetics of cucumbers was described in details.

  18. Measurements and Theoretical Calculations of N2-broadening and N2-shift Coefficients in the v2 band of CH3D

    NASA Technical Reports Server (NTRS)

    Predoi-Cross, A.; Hambrook, Kyle; Brawley-Tremblay, Marco; Bouanich, J. P.; Smith, Mary Ann H.

    2006-01-01

    In this paper, we report measured Lorentz N2-broadening and N2-induced pressure-shift coefficients of CH3D in the v2 fundamental band using a multispectrum fitting technique. These measurements were made by analyzing 11 laboratory absorption spectra recorded at 0.0056 cm(exp -1) resolution using the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory on Kitt Peak, Arizona. The spectra were obtained using two absorption cells with path lengths of 10.2 and 25 cm. The total sample pressures ranged from 0.98 to 402.25 Torr with CH3D volume mixing ratios of 0.01 in nitrogen. We have been able to determine the N2 pressure- broadening coefficients of 368 v2 transitions with quantum numbers as high as J"= 20 and K = 16, where K" = K' equivalent to K (for a parallel band). The measured N2-broadening coefficients range from 0.0248 to 0.0742 cm(exp -1) atm(exp -1) at 296 K. All the measured pressure-shifts are negative. The reported N2-induced pressure-shift coefficients vary from about 0.0003 to 0.0094 cm(exp -1) atm(exp -1). We have examined the dependence of the measured broadening and shift parameters on the J", and K quantum numbers and also developed empirical expressions to describe the broadening coefficients in terms of m (m = -J", J", and J" + 1 in the (sup Q)P-, (sup Q)Q-, and (sup Q)R-branch, respectively) and K. On average, the empirical expressions reproduce the measured broadening coefficients to within 4.7%. The N2-broadening and pressureshift coefficients were calculated on the basis of a semiclassical model of interacting linear molecules performed by considering in addition to the electrostatic contributions the atom atom Lennard-Jones potential. The theoretical results of the broadening coefficients are in good overall agreement with the experimental data (8.7%). The N2-pressure shifts whose vibrational contribution is derived from parameters fitted in the (sup Q)Q-branch of self-induced shifts of CH3D, are also in

  19. SNS Sample Activation Calculator Flux Recommendations and Validation

    SciTech Connect

    McClanahan, Tucker C.; Gallmeier, Franz X.; Iverson, Erik B.; Lu, Wei

    2015-02-01

    The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) uses the Sample Activation Calculator (SAC) to calculate the activation of a sample after the sample has been exposed to the neutron beam in one of the SNS beamlines. The SAC webpage takes user inputs (choice of beamline, the mass, composition and area of the sample, irradiation time, decay time, etc.) and calculates the activation for the sample. In recent years, the SAC has been incorporated into the user proposal and sample handling process, and instrument teams and users have noticed discrepancies in the predicted activation of their samples. The Neutronics Analysis Team validated SAC by performing measurements on select beamlines and confirmed the discrepancies seen by the instrument teams and users. The conclusions were that the discrepancies were a result of a combination of faulty neutron flux spectra for the instruments, improper inputs supplied by SAC (1.12), and a mishandling of cross section data in the Sample Activation Program for Easy Use (SAPEU) (1.1.2). This report focuses on the conclusion that the SAPEU (1.1.2) beamline neutron flux spectra have errors and are a significant contributor to the activation discrepancies. The results of the analysis of the SAPEU (1.1.2) flux spectra for all beamlines will be discussed in detail. The recommendations for the implementation of improved neutron flux spectra in SAPEU (1.1.3) are also discussed.

  20. A New Coarse-Grained Model for E. coli Cytoplasm: Accurate Calculation of the Diffusion Coefficient of Proteins and Observation of Anomalous Diffusion

    PubMed Central

    Hasnain, Sabeeha; McClendon, Christopher L.; Hsu, Monica T.; Jacobson, Matthew P.; Bandyopadhyay, Pradipta

    2014-01-01

    A new coarse-grained model of the E. coli cytoplasm is developed by describing the proteins of the cytoplasm as flexible units consisting of one or more spheres that follow Brownian dynamics (BD), with hydrodynamic interactions (HI) accounted for by a mean-field approach. Extensive BD simulations were performed to calculate the diffusion coefficients of three different proteins in the cellular environment. The results are in close agreement with experimental or previously simulated values, where available. Control simulations without HI showed that use of HI is essential to obtain accurate diffusion coefficients. Anomalous diffusion inside the crowded cellular medium was investigated with Fractional Brownian motion analysis, and found to be present in this model. By running a series of control simulations in which various forces were removed systematically, it was found that repulsive interactions (volume exclusion) are the main cause for anomalous diffusion, with a secondary contribution from HI. PMID:25180859

  1. Transport equation approach to calculations of Hadamard Green functions and non-coincident DeWitt coefficients

    NASA Astrophysics Data System (ADS)

    Ottewill, Adrian C.; Wardell, Barry

    2011-11-01

    Building on an insight due to Avramidi, we provide a system of transport equations for determining key fundamental bitensors, including derivatives of the world function, σ(x,x'), the square root of the Van Vleck determinant, Δ1/2(x,x'), and the tail term, V(x,x'), appearing in the Hadamard form of the Green function. These bitensors are central to a broad range of problems from radiation reaction to quantum field theory in curved spacetime and quantum gravity. Their transport equations may be used either in a semi-recursive approach to determining their covariant Taylor series expansions, or as the basis of numerical calculations. To illustrate the power of the semi-recursive approach, we present an implementation in Mathematica, which computes very high order covariant series expansions of these objects. Using this code, a moderate laptop can, for example, calculate the coincidence limit [a7(x,x)] and V(x,x') to order (σa)20 in a matter of minutes. Results may be output in either a compact notation or in xTensor form. In a second application of the approach, we present a scheme for numerically integrating the transport equations as a system of coupled ordinary differential equations. As an example application of the scheme, we integrate along null geodesics to solve for V(x,x') in Nariai and Schwarzschild spacetimes.

  2. Spatiotemporal characteristics of electrocortical brain activity during mental calculation.

    PubMed

    Vansteensel, Mariska J; Bleichner, Martin G; Freudenburg, Zac V; Hermes, Dora; Aarnoutse, Erik J; Leijten, Frans S S; Ferrier, Cyrille H; Jansma, Johan Martijn; Ramsey, Nick F

    2014-12-01

    Mental calculation is a complex mental procedure involving a frontoparietal network of brain regions. Functional MRI (fMRI) studies have revealed interesting characteristics of these regions, but the precise function of some areas remains elusive. In the present study, we used electrocorticographic (ECoG) recordings to chronometrically assess the neuronal processes during mental arithmetic. A calculation task was performed during presurgical 3T fMRI scanning and subsequent ECoG monitoring. Mental calculation induced an increase in fMRI blood oxygen level dependent signal in prefrontal, parietal and lower temporo-occipital regions. The group-fMRI result was subsequently used to cluster the implanted electrodes into anatomically defined regions of interest (ROIs). We observed remarkable differences in high frequency power profiles between ROIs, some of which were closely associated with stimulus presentation and others with the response. Upon stimulus presentation, occipital areas were the first to respond, followed by parietal and frontal areas, and finally by motor areas. Notably, we demonstrate that the fMRI activation in the middle frontal gyrus/precentral gyrus is associated with two subfunctions during mental calculation. This finding reveals the significance of the temporal dynamics of neural ensembles within regions with an apparent uniform function. In conclusion, our results shed more light on the spatiotemporal aspects of brain activation during a mental calculation task, and demonstrate that the use of fMRI data to cluster ECoG electrodes is a useful approach for ECoG group analysis.

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

    NASA Astrophysics Data System (ADS)

    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.

  4. A procedure for the calculation of alpha function coefficients for the attraction parameter of Van der Waals equations of state

    SciTech Connect

    Stamateris, B.; Olivera-Fuentes, C.

    1996-12-31

    A new procedure is proposed for the calculation and correlation of cohesion parameters in cubic equations of state of the Van der Waals type. In this method, the derivative (rather than the function itself) is computed subject to the Maxwell (equal area) and Clapeyron equations. Strong experimental evidence indicates that properly formulated a functions must generate negative values at high temperatures. A theoretical analysis demonstrates the correct, hard-body limiting behavior of the cohesion function at infinite temperatures. From this, the simplest possible form of the cohesion function follows as a two-constant expression that can be considered an extension of a functional form previously proposed by Martin. The proposed function`s performance is comparable to more complex expressions previously presented in the literature, predicting vapor pressures of polar and nonpolar fluids with relative deviations (i) of {+-} 1%. 14 refs., 2 figs., 1 tab.

  5. Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O).

    PubMed

    Li, Yongle; Suleimanov, Yury V; Guo, Hua

    2014-02-20

    The thermal rate constants of two prototypical insertion-type reactions, namely, N/O + H2 → NH/OH + H, are investigated with ring polymer molecular dynamics (RPMD) on full-dimensional potential energy surfaces using recently developed RPMDrate code. It is shown that the unique ability of the RPMD approach among the existing theoretical methods to capture the quantum effects, e.g., tunneling and zero-point energy, as well as recrossing dynamics quantum mechanically with ring-polymer trajectories leads to excellent agreement with rigorous quantum dynamics calculations. The present result is encouraging for future applications of the RPMD method and the RPMDrate code to complex-forming chemical reactions involving polyatomic reactants.

  6. Polynomial coefficients for calculating O2 Schumann-Runge cross sections at 0.5/cm resolution

    NASA Technical Reports Server (NTRS)

    Minschwaner, K.; Anderson, G. P.; Hall, L. A.; Yoshino, K.

    1992-01-01

    O2 cross sections from 49,000 to 57,000/cm have been fitted with temperature dependent polynomial expressions, providing an accurate and efficient means of determining Schumann-Runge band cross sections for temperatures between 130 and 500 K. The least squares fits were carried out on a 0.5/cm spectral grid, using cross sections obtained from a Schumann-Runge line-by-line model that incorporates the most recent spectroscopic data. The O2 cross sections do not include the underlying Herzberg continuum, but they do contain contributions from the temperature dependent Schumann-Runge continuum. The cross sections are suitable for use in UV transmission calculations at high spectral resolution. They should also prove useful for updating existing parameterizations of ultraviolet transmission and O2 photolysis.

  7. Solubility parameter and activity coefficient of HDEHP dimer in select organic diluents by vapor pressure osmometry

    SciTech Connect

    Gray, M.; Nilsson, M.; Zalupski, P.

    2013-07-01

    A thorough understanding of the non-ideal behavior of the chemical components utilized in solvent extraction contributes to the success of any large-scale spent nuclear fuel treatment. To address this, our current work uses vapor pressure osmometry to characterize the non-ideal behavior of the solvent extraction agent di-(2-ethylhexyl) phosphoric acid (HDEHP), a common extractant in proposed separation schemes. Solubility parameters were fit to data on HDEHP at four temperatures using models based on Scatchard Hildebrand regular solution theory with Flory Huggins entropic corrections. The results are comparable but not identical to the activity coefficients from prior slope analysis in the literature. (authors)

  8. Recommended Distribution Coefficients, Kd Values, for Special Analysis Risk Calculations Related to Waste Disposal and Tank Closure on the Savannah River Site

    SciTech Connect

    Kaplan, D

    2005-08-31

    The purpose of this document is to provide a technically defensible list of distribution coefficients, or Kd values, for use in performance assessment (PA) and special analysis (SA) calculations on the SRS. Only Kd values for radionuclides that have new information related to them or that have recently been recognized as being important are discussed in this report. Some 150 Kd values are provided in this report for various waste-disposal or tank-closure environments: soil, corrosion in grout, oxidizing grout waste, gravel, clay, and reducing concrete environments. Documentation and justification for the selection of each Kd value is provided.

  9. Dose conversion coefficients calculated using tomographic phantom, KTMAN-2, for X-ray examination of cardiac catheterisation.

    PubMed

    Park, S H; Lee, J K; Lee, C

    2008-01-01

    In this study, organ-absorbed doses and effective doses to patient during interventional radiological procedures were estimated using tomographic phantom, Korean Typical Man-2 (KTMAN-2). Four projections of cardiac catheterisation were simulated for dose calculation by Monte Carlo technique. The parameters of X-ray source and exposure conditions were obtained from literature data. Particle transport was simulated using general purposed Monte Carlo code, MCNPX 2.5.0. Organ-absorbed doses and effective doses were normalised to dose area product (DAP). The effective doses per DAP were between 0.1 and 0.5 mSv Gy(-1) per cm2. The results were compared with those derived from adult stylised phantom. KTMAN-2 received up to 105% higher effective doses than stylised phantom. The dose differences were mainly caused by more realistic internal topology of KTMAN-2 compared to stylised phantom that are closely positioned organs near the heart and shift of abdominal organs to the thoracic region due to supine position. The results of this study showed that tomographic phantoms are more suitable for dose assessment of supine patients undergoing the interventional radiology. The results derived from KTMAN-2 were the first radiation dose data based on non-Caucasian individuals for interventional procedures.

  10. Chemical composition analysis of the essential oil of Melissa officinalis L. from Kurdistan, Iran by HS/SPME method and calculation of the biophysicochemical coefficients of the components.

    PubMed

    Taherpour, Avat Arman; Maroofi, Hossein; Rafie, Zeinab; Larijani, Kambiz

    2012-01-01

    The volatile constituents of the essential oil of wild Melissa officinalis L. obtained from the Kurdistan province of Iran were extracted by headspace/solid-phase micro-extraction and were analysed by gas chromatography and gas chromatography/mass spectrometry. Of a total of 14 compounds in the oil, 12 (85.7%) were identified. The main components were as follows: (E)-citral (37.2%), neral (23.9%) and citronellal (20.3%). Some physicochemical properties, such as the logarithm of calculated octanol-water partitioning coefficients (log K (ow))(,) total biodegradation (TB (d) in mol h(-1) and g h(-1)), water solubility (S (w), mg L(-1) at 25°C) and median lethal concentration 50 (LC(50)), were calculated for compounds 1-14 from M. officinalis L.

  11. A theoretical investigation of the atmospherically important reaction between chlorine atoms and formic acid: determination of the reaction mechanism and calculation of the rate coefficient at different temperatures

    NASA Astrophysics Data System (ADS)

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

    2015-07-01

    The Cl + HCOOH reaction is important in the atmosphere, as the chlorine (Cl) atom is an important oxidant, especially in the marine boundary layer, and formic acid (HCOOH) is one of the most abundant organic acids in the troposphere. The reaction surfaces of the two H abstraction channels were computed by second-order unrestricted Møller-Plesset perturbation theory (UMP2) and density functional theory (DFT) calculations. Relative electronic energies were improved to the RCCSD(T)/CBS and UCCSD(T)-F12/CBS levels. The barrier of the C-H hydrogen abstraction channel was found to be lower by about 10 kcal mol-1. Rate coefficients (k) of this channel were calculated at different temperatures at various variational transition state theory (VTST) levels including tunnelling. For single-level direct dynamics VTST calculations, the computed k (2.5 × 10-13 cm3 molecule-1 s-1) using the BMK (Boese and Martin meta hybrid) functional at the highest level (ICVT/SCT) agrees the best with experimental values at 298 K (1.8 and 2.0 × 10-13 cm3 molecule-1 s-1). For dual-level direct dynamics calculations (RCCSD(T)/CBS//MP2 MEP), an adjusted barrier height of 3.1 kcal mol-1 is required to match the ICVT/SCT k with the experimental values. The computed rate coefficients of the Cl + HCOOH reaction is reported for the first time with a temperature range of 200-1500 K. The implications of the results obtained to atmospheric chemistry are discussed.

  12. EFFECTS OF COVAPORS ON ADSORPTION RATE COEFFICIENTS OF ORGANIC VAPORS ADSORBED ONTO ACTIVATED CARBON FROM FLOWING AIR

    SciTech Connect

    G. WOOD

    2000-12-01

    Published breakthrough time, adsorption rate, and capacity data for components of organic vapor mixtures adsorbed from flows through fixed activated carbon beds have been analyzed. Capacities (as stoichiometric centers of constant pattern breakthrough curves) yielded stoichiometric times {tau}, which are useful for determining elution orders of mixture components. We also calculated adsorption rate coefficients k{sub v} of the Wheeler (or, more general Reaction Kinetic) breakthrough curve equation, when not reported, from breakthrough times and {tau}. Ninety-five k{sub v} (in mixture)/ k{sub v} (single vapor) ratios at similar vapor concentrations were calculated and averaged for elution order categories. For 43 first-eluting vapors the average ratio (1.07) was statistically no different (0.21 standard deviation) than unity, so that we recommend using the single-vapor k{sub v} for such. Forty-seven second-eluting vapor ratios averaged 0.85 (0.24 standard deviation), also not significantly different from unity; however, other evidence and considerations lead us recommend using k{sub v} (in mixture) = 0.85 k{sub v} (single vapor). Five third- and fourth-eluting vapors gave an average of 0.56 (0.16 standard deviation) for a recommended k{sub v} (in mixture) = 0.56 k{sub v} (single vapor) for such.

  13. Vapor-liquid activity coefficients for methanol and ethanol from heat of solution data: application to steam-methane reforming.

    PubMed

    Kunz, R G; Baade, W F

    2001-11-16

    This paper presents equations and curves to calculate vapor-liquid phase equilibria for methanol and ethanol in dilute aqueous solution as a function of temperature, using activity coefficients at infinite dilution. These thermodynamic functions were originally derived to assess the distribution of by-product contaminants in the process condensate and the steam-system deaerator of a hydrogen plant [Paper ENV-00-171 presented at the NPRA 2000 Environmental Conference, San Antonio, TX, 10-12 September 2000], but have general applicability to other systems as well. The functions and calculation method described here are a necessary piece of an overall prediction technique to estimate atmospheric emissions from the deaerator-vent when the process condensate is recycled as boiler feed water (BFW) make-up. Having such an estimation technique is of particular significance at this time because deaerator-vent emissions are already coming under regulatory scrutiny in California [Emissions from Hydrogen Plant Process Vents, Adopted 21 January 2000] followed closely elsewhere in the US, and eventually worldwide. The overall technique will enable a permit applicant to estimate environmental emissions to comply with upcoming regulations, and a regulatory agency to evaluate those estimates. It may also be useful to process engineers as a tool to estimate contaminant concentrations and flow rates in internal process streams such as the steam-generating system. Metallurgists and corrosion engineers might be able to use the results for materials selection.

  14. Radiation damage/activity calculation for CSNS target station

    NASA Astrophysics Data System (ADS)

    Yin, W.; Liang, T. J.; Yu, Q. Z.; Jia, X. J.

    2010-03-01

    The radiation damages have been performed for Chinese spallation neutron source (CSNS) target center components that relies on Monte Carlo simulation code MCNPX. During the calculation, Bertini intranuclear cascade model, three level-density formulation GCCI, and multistage pre-equilibrium model MPM on which are provided within MCNPX are employed. We calculate the displacement per atom (DPA) and afterheat of the tungsten target, the stainless steel target vessel window and the aluminum alloy moderator vessel. As a hundred kW-level source, these spallation center components have the lifetime more than 5 year. We also give the activity for the T0 chopper of the beam line HIPD to get the primary data for making out a maintenance scenario.

  15. Calculating the permeability coefficients of mixed matrix membranes of polydimethylsiloxane and silicalite crystals to various ethanol-water solutions using molecular simulations.

    EPA Science Inventory

    The permeability coefficients of mixed matrix membranes of polydimethylsiloxane (PDMS) and silicalite crystal are taken as the sum of the permeability coefficients of membrane components each weighted by their associated mass fraction. The permeability coefficient of a membrane c...

  16. Flatness-based active disturbance rejection control for linear systems with unknown time-varying coefficients

    NASA Astrophysics Data System (ADS)

    Huang, Congzhi; Sira-Ramírez, Hebertt

    2015-12-01

    A flatness-based active disturbance rejection control approach is proposed to deal with the linear systems with unknown time-varying coefficients and external disturbances. By selecting appropriate nominal values for the parameters of the system, all the deviation between the nominal and actual dynamics of the controlled process, as well as all the external disturbances can be viewed as a total disturbance. Based on the accurately estimated total disturbance with the aid of the proposed extended state observer, a linear proportional derivative feedback control law taking into account the derivatives of the desired output is designed to eliminate the effect of the total disturbance on the system performance. Finally, the load frequency control problem of a single-area power system with non-reheated unit is employed as an illustrative example to demonstrate the effectiveness of the proposed approach.

  17. Active neutron multiplicity analysis and Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Krick, M. S.; Ensslin, N.; Langner, D. G.; Miller, M. C.; Siebelist, R.; Stewart, J. E.; Ceo, R. N.; May, P. K.; Collins, L. L., Jr.

    Active neutron multiplicity measurements of high-enrichment uranium metal and oxide samples have been made at Los Alamos and Y-12. The data from the measurements of standards at Los Alamos were analyzed to obtain values for neutron multiplication and source-sample coupling. These results are compared to equivalent results obtained from Monte Carlo calculations. An approximate relationship between coupling and multiplication is derived and used to correct doubles rates for multiplication and coupling. The utility of singles counting for uranium samples is also examined.

  18. Effect of blood activity on dosimetric calculations for radiopharmaceuticals

    NASA Astrophysics Data System (ADS)

    Zvereva, Alexandra; Petoussi-Henss, Nina; Li, Wei Bo; Schlattl, Helmut; Oeh, Uwe; Zankl, Maria; Graner, Frank Philipp; Hoeschen, Christoph; Nekolla, Stephan G.; Parodi, Katia; Schwaiger, Markus

    2016-11-01

    The objective of this work was to investigate the influence of the definition of blood as a distinct source on organ doses, associated with the administration of a novel radiopharmaceutical for positron emission tomography-computed tomography (PET/CT) imaging—(S)-4-(3-18F-fluoropropyl)-L-glutamic acid (18F-FSPG). Personalised pharmacokinetic models were constructed based on clinical PET/CT images from five healthy volunteers and blood samples from four of them. Following an identifiability analysis of the developed compartmental models, person-specific model parameters were estimated using the commercial program SAAM II. Organ doses were calculated in accordance to the formalism promulgated by the Committee on Medical Internal Radiation Dose (MIRD) and the International Commission on Radiological Protection (ICRP) using specific absorbed fractions for photons and electrons previously derived for the ICRP reference adult computational voxel phantoms. Organ doses for two concepts were compared: source organ activities in organs parenchyma with blood as a separate source (concept-1); aggregate activities in perfused source organs without blood as a distinct source (concept-2). Aggregate activities comprise the activities of organs parenchyma and the activity in the regional blood volumes (RBV). Concept-1 resulted in notably higher absorbed doses for most organs, especially non-source organs with substantial blood contents, e.g. lungs (92% maximum difference). Consequently, effective doses increased in concept-1 compared to concept-2 by 3-10%. Not considering the blood as a distinct source region leads to an underestimation of the organ absorbed doses and effective doses. The pronounced influence of the blood even for a radiopharmaceutical with a rapid clearance from the blood, such as 18F-FSPG, suggests that blood should be introduced as a separate compartment in most compartmental pharmacokinetic models and blood should be considered as a distinct source in

  19. Osmotic and Activity Coefficients of the {xZnCl2 + (1 - x)ZnSO4}(aq) System at 298.15 K

    SciTech Connect

    Ninkovic, R; Miladinovic, J; Todorovic, M; Grujic, S; Rard, J A

    2006-06-27

    Isopiestic vapor pressure measurements were made for (xZnCl{sub 2} + (1 - x)ZnSO{sub 4})(aq) solutions with ZnCl{sub 2} molality fractions of x = (0, 0.3062, 0.5730, 0.7969, and 1) at the temperature 298.15 K, using KCl(aq) as the reference standard. These measurements cover the water activity range 0.901-0.919 {le} a{sub w} {le} 0.978. The experimental osmotic coefficients were used to evaluate the parameters of an extended ion-interaction (Pitzer) model for these mixed electrolyte solutions. A similar analysis was made of the available activity data for ZnCl{sub 2}(aq) at 298.15 K, while assuming the presence of equilibrium amounts of ZnCl{sup +}(aq) ion-pairs, to derive the ion-interaction parameters for the hypothetical pure binary electrolytes (Zn{sup 2+}, 2Cl{sup -}) and (ZnCl{sup +},Cl{sup -}). These parameters are required for the analysis of the mixture results. Although significant concentrations of higher-order zinc chloride complexes may also be present in these solutions, it was possible to represent the osmotic coefficients accurately by explicitly including only the predominant complex ZnCl{sup +}(aq) and the completely dissociated ions. The ionic activity coefficients and osmotic coefficients were calculated over the investigated molality range using the evaluated extended Pitzer model parameters.

  20. Aerosol activation: parameterised versus explicit calculation for global models

    NASA Astrophysics Data System (ADS)

    Tost, H.; Pringle, K.; Metzger, S.; Lelieveld, J.

    2009-04-01

    A key process in studies of the aerosol indirect effects on clouds is the activation of particles into droplets at 100% relative humidity. To model this process in cloud, meteorological and climate models is a difficult undertaking because of the wide range of scales involved. The chemical composition of the atmospheric aerosol, originating from both air pollution and natural sources, substantially impacts the aerosol water uptake and growth due to its hygroscopicity. In this study a comparison of aerosol activation, using state-of-the-art aerosol activation parameterisations, and explicit activation due to hygroscopic growth is performed.For that purpose we apply the GMXe aerosol model - treating both dynamic and thermodynamic aerosol properties - within the EMAC (ECHAM5/MESSy Atmospheric chemistry, an atmospheric chemistry general circulation) model. This new aerosol model can explicitely calculate the water uptake of aerosols due to hygroscopicity, allowing the growth of aerosol particles into the regimes of cloud droplets in case of sufficient water vapour availability. Global model simulations using both activation schemes will be presented and compared, elucidating the advantages of each approach.

  1. Calculation of intermolecular potentials for H2sbnd H2 and H2sbnd O2 dimers ab initio and prediction of second virial coefficients

    NASA Astrophysics Data System (ADS)

    Pham Van, Tat; Deiters, Ulrich K.

    2015-08-01

    The intermolecular interaction potentials of the dimers H2sbnd H2 and H2sbnd O2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The interaction energies were corrected for the basis set superposition error with the counterpoise scheme. For comparison also Møller-Plesset perturbation theory (at levels 2-4) with the basis sets aug-cc-pVTZ were considered, but the results proved inferior. The quantum mechanical results were used to construct analytical pair potential functions. From these functions the second virial coefficients of hydrogen and the cross virial coefficients of the hydrogen-oxygen system were obtained by integration; in both cases corrections for quantum effects were included. The results agree well with experimental data, if available, or with empirical correlations.

  2. Element analysis and calculation of the attenuation coefficients for gold, bronze and water matrixes using MCNP, WinXCom and experimental data

    NASA Astrophysics Data System (ADS)

    Esfandiari, M.; Shirmardi, S. P.; Medhat, M. E.

    2014-06-01

    In this study, element analysis and the mass attenuation coefficient for matrixes of gold, bronze and water with various impurities and the concentrations of heavy metals (Cu, Mn, Pb and Zn) are evaluated and calculated by the MCNP simulation code for photons emitted from Barium-133, Americium-241 and sources with energies between 1 and 100 keV. The MCNP data are compared with the experimental data and WinXCom code simulated results by Medhat. The results showed that the obtained results of bronze and gold matrix are in good agreement with the other methods for energies above 40 and 60 keV, respectively. However for water matrixes with various impurities, there is a good agreement between the three methods MCNP, WinXCom and the experimental one in low and high energies.

  3. Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

    NASA Astrophysics Data System (ADS)

    Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit C.; van der Avoird, Ad

    2008-03-01

    The six-dimensional CC-pol interaction potential for the water dimer was used to predict properties of the dimer and of liquid water, in the latter case after being supplemented by a nonadditive potential. All the results were obtained purely from first principles, i.e., without any fitting to experimental data. Calculations of the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2, a very sensitive test of the potential surface, gave results in good agreement with experimental high-resolution spectra. Also the virial coefficients and properties of liquid water agree well with measured values. The present model performs better than published force fields for water in a simultaneous reproduction of experimental data for dimer spectra, virials, and properties of the liquid.

  4. Tables for simplifying calculations of activities produced by thermal neutrons

    USGS Publications Warehouse

    Senftle, F.E.; Champion, W.R.

    1954-01-01

    The method of calculation described is useful for the types of work of which examples are given. It is also useful in making rapid comparison of the activities that might be expected from several different elements. For instance, suppose it is desired to know which of the three elements, cobalt, nickel, or vanadium is, under similar conditions, activated to the greatest extent by thermal neutrons. If reference is made to a cross-section table only, the values may be misleading unless properly interpreted by a suitable comparison of half-lives and abundances. In this table all the variables have been combined and the desired information can be obtained directly from the values of A 3??, the activity produced per gram per second of irradiation, under the stated conditions. Hence, it is easily seen that, under similar circumstances of irradiation, vanadium is most easily activated even though the cross section of one of the cobalt isotopes is nearly five times that of vanadium and the cross section of one of the nickel isotopes is three times that of vanadium. ?? 1954 Societa?? Italiana di Fisica.

  5. Soil biological activity at European scale - two calculation concepts

    NASA Astrophysics Data System (ADS)

    Krüger, Janine; Rühlmann, Jörg

    2014-05-01

    The CATCH-C project aims to identify and improve the farm-compatibility of Soil Management Practices including to promote productivity, climate change mitigation and soil quality. The focus of this work concentrates on turnover conditions for soil organic matter (SOM). SOM is fundamental for the maintenance of quality and functions of soils while SOM storage is attributed a great importance in terms of climate change mitigation. The turnover conditions depend on soil biological activity characterized by climate and soil properties. To assess the turnover conditions two model concepts are applied: (I) Biological active time (BAT) regression approach derived from CANDY model (Franko & Oelschlägel 1995) expresses the variation of air temperature, precipitation and soil texture as a timescale and an indicator of biological activity for soil organic matter (SOM) turnover. (II) Re_clim parameter within the Introductory Carbon Balance Model (Andrén & Kätterer 1997) states the soil temperature and soil water to estimate soil biological activity. The modelling includes two strategies to cover the European scale and conditions. BAT was calculated on a 20x20 km grid basis. The European data sets of precipitation and air temperature (time period 1901-2000, monthly resolution), (Mitchell et al. 2004) were used to derive long-term averages. As we focus on agricultural areas we included CORINE data (2006) to extract arable land. The resulting BATs under co-consideration of the main soil textures (clay, silt, sand and loam) were investigated per environmental zone (ENZs, Metzger et al. 2005) that represents similar conditions for precipitation, temperature and relief to identify BAT ranges and hence turnover conditions for each ENZ. Re_clim was quantified by climatic time series of more than 250 weather stations across Europe presented by Klein Tank et al. (2002). Daily temperature, precipitation and potential evapotranspiration (maximal thermal extent) were used to calculate

  6. Fluence to absorbed dose, effective dose and gray equivalent conversion coefficients for iron nuclei from 10 MeV to 1 TeV, calculated using Monte Carlo radiation transport code MCNPX 2.7.A.

    PubMed

    Copeland, Kyle; Parker, Donald E; Friedberg, Wallace

    2010-03-01

    Conversion coefficients have been calculated for fluence-to-absorbed dose, fluence-to-effective dose and fluence-to-gray equivalent for isotropic exposure of an adult male and an adult female to (56)Fe(26+) in the energy range of 10 MeV to 1 TeV (0.01-1000 GeV). The coefficients were calculated using Monte Carlo transport code MCNPX 2.7.A and BodyBuilder 1.3 anthropomorphic phantoms modified to allow calculation of effective dose using tissues and tissue weighting factors from either the 1990 or 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. Calculations using ICRP 2007 recommendations result in fluence-to-effective dose conversion coefficients that are almost identical at most energies to those calculated using ICRP 1990 recommendations.

  7. Lab-scale experimental strategy for determining micropollutant partition coefficient and biodegradation constants in activated sludge.

    PubMed

    Pomiès, M; Choubert, J M; Wisniewski, C; Miège, C; Budzinski, H; Coquery, M

    2015-03-01

    The nitrifying/denitrifying activated sludge process removes several micropollutants from wastewater by sorption onto sludge and/or biodegradation. The objective of this paper is to propose and evaluate a lab-scale experimental strategy for the determination of partition coefficient and biodegradation constant for micropollutant with an objective of modelling their removal. Four pharmaceutical compounds (ibuprofen, atenolol, diclofenac and fluoxetine) covering a wide hydrophobicity range (log Kow from 0.16 to 4.51) were chosen. Dissolved and particulate concentrations were monitored for 4 days, inside two reactors working under aerobic and anoxic conditions, and under different substrate feed conditions (biodegradable carbon and nitrogen). We determined the mechanisms responsible for the removal of the target compounds: (i) ibuprofen was biodegraded, mainly under aerobic conditions by cometabolism with biodegradable carbon, whereas anoxic conditions suppressed biodegradation; (ii) atenolol was biodegraded under both aerobic and anoxic conditions (with a higher biodegradation rate under aerobic conditions), and cometabolism with biodegradable carbon was the main mechanism; (iii) diclofenac and fluoxetine were removed by sorption only. Finally, the abilities of our strategy were evaluated by testing the suitability of the parameters for simulating effluent concentrations and removal efficiency at a full-scale plant.

  8. Biodegradation of 4-chlorophenol by acclimated and unacclimated activated sludge-Evaluation of biokinetic coefficients

    SciTech Connect

    Sahinkaya, Erkan; Dilek, Filiz B. . E-mail: fdilek@metu.edu.tr

    2005-10-01

    Unacclimated and acclimated activated sludges were examined for their ability to degrade 4-CP (4-chlorophenol) in the presence and absence of a readily growing substrate using aerobic batch reactors. The effects of 4-CP on the {mu} (specific growth rate), COD removal efficiency, Y (yield coefficient), and q (specific substrate utilization rate) were investigated. It was observed that the toxicity of 4-CP on the culture decreased remarkably after acclimation. For example, the IC{sub 50} value on the basis of {mu} was found to increase from 130 to 218mg/L with the acclimation of the culture. Although an increase in 4-CP concentration up to 300mg/L has no adverse effect on the COD removal efficiency of the acclimated culture, a considerable decrease was observed in the case of an unacclimated culture. Although 4-CP removal was not observed with an unacclimated culture, almost complete removal was achieved with the acclimated culture, up to 300mg/L. The Haldane kinetic model adequately predicted the biodegradation of 4-CP and the kinetic constants obtained were q{sub m}=41.17mg/(gMLVSSh), K{sub s}=1.104mg/L, and K{sub i}=194.4mg/L. The degradation of 4-CP led to formation of 5-chloro-2-hydroxymuconic semialdehyde, which was further metabolized, indicating complete degradation of 4-CP via a meta-cleavage pathway.

  9. Excellence of numerical differentiation method in calculating the coefficients of high temperature series expansion of the free energy and convergence problem of the expansion

    SciTech Connect

    Zhou, S.; Solana, J. R.

    2014-12-28

    In this paper, it is shown that the numerical differentiation method in performing the coupling parameter series expansion [S. Zhou, J. Chem. Phys. 125, 144518 (2006); AIP Adv. 1, 040703 (2011)] excels at calculating the coefficients a{sub i} of hard sphere high temperature series expansion (HS-HTSE) of the free energy. Both canonical ensemble and isothermal-isobaric ensemble Monte Carlo simulations for fluid interacting through a hard sphere attractive Yukawa (HSAY) potential with extremely short ranges and at very low temperatures are performed, and the resulting two sets of data of thermodynamic properties are in excellent agreement with each other, and well qualified to be used for assessing convergence of the HS-HTSE for the HSAY fluid. Results of valuation are that (i) by referring to the results of a hard sphere square well fluid [S. Zhou, J. Chem. Phys. 139, 124111 (2013)], it is found that existence of partial sum limit of the high temperature series expansion series and consistency between the limit value and the true solution depend on both the potential shapes and temperatures considered. (ii) For the extremely short range HSAY potential, the HS-HTSE coefficients a{sub i} falls rapidly with the order i, and the HS-HTSE converges from fourth order; however, it does not converge exactly to the true solution at reduced temperatures lower than 0.5, wherein difference between the partial sum limit of the HS-HTSE series and the simulation result tends to become more evident. Something worth mentioning is that before the convergence order is reached, the preceding truncation is always improved by the succeeding one, and the fourth- and higher-order truncations give the most dependable and qualitatively always correct thermodynamic results for the HSAY fluid even at low reduced temperatures to 0.25.

  10. Excellence of numerical differentiation method in calculating the coefficients of high temperature series expansion of the free energy and convergence problem of the expansion

    NASA Astrophysics Data System (ADS)

    Zhou, S.; Solana, J. R.

    2014-12-01

    In this paper, it is shown that the numerical differentiation method in performing the coupling parameter series expansion [S. Zhou, J. Chem. Phys. 125, 144518 (2006); AIP Adv. 1, 040703 (2011)] excels at calculating the coefficients ai of hard sphere high temperature series expansion (HS-HTSE) of the free energy. Both canonical ensemble and isothermal-isobaric ensemble Monte Carlo simulations for fluid interacting through a hard sphere attractive Yukawa (HSAY) potential with extremely short ranges and at very low temperatures are performed, and the resulting two sets of data of thermodynamic properties are in excellent agreement with each other, and well qualified to be used for assessing convergence of the HS-HTSE for the HSAY fluid. Results of valuation are that (i) by referring to the results of a hard sphere square well fluid [S. Zhou, J. Chem. Phys. 139, 124111 (2013)], it is found that existence of partial sum limit of the high temperature series expansion series and consistency between the limit value and the true solution depend on both the potential shapes and temperatures considered. (ii) For the extremely short range HSAY potential, the HS-HTSE coefficients ai falls rapidly with the order i, and the HS-HTSE converges from fourth order; however, it does not converge exactly to the true solution at reduced temperatures lower than 0.5, wherein difference between the partial sum limit of the HS-HTSE series and the simulation result tends to become more evident. Something worth mentioning is that before the convergence order is reached, the preceding truncation is always improved by the succeeding one, and the fourth- and higher-order truncations give the most dependable and qualitatively always correct thermodynamic results for the HSAY fluid even at low reduced temperatures to 0.25.

  11. Calculating Capstone depleted uranium aerosol concentrations from beta activity measurements.

    PubMed

    Szrom, Frances; Falo, Gerald A; Parkhurst, Mary Ann; Whicker, Jeffrey J; Alberth, David P

    2009-03-01

    Beta activity measurements were used as surrogate measurements of uranium mass in aerosol samples collected during the field testing phase of the Capstone Depleted Uranium (DU) Aerosol Study. These aerosol samples generated by the perforation of armored combat vehicles were used to characterize the DU source term for the subsequent Human Health Risk Assessment (HHRA) of Capstone aerosols. Establishing a calibration curve between beta activity measurements and uranium mass measurements is straightforward if the uranium isotopes are in equilibrium with their immediate short-lived, beta-emitting progeny. For DU samples collected during the Capstone study, it was determined that the equilibrium between the uranium isotopes and their immediate short-lived, beta-emitting progeny had been disrupted when penetrators had perforated target vehicles. Adjustments were made to account for the disrupted equilibrium and for wall losses in the aerosol samplers. Values for the equilibrium fraction ranged from 0.16 to 1, and the wall loss correction factors ranged from 1 to 1.92. This paper describes the process used and adjustments necessary to calculate uranium mass from proportional counting measurements.

  12. First principles calculation of the activity of cytochrome P450

    NASA Astrophysics Data System (ADS)

    Segall, M. D.; Payne, M. C.; Ellis, S. W.; Tucker, G. T.; Boyes, R. N.

    1998-04-01

    The cytochrome P450 superfamily of enzymes is of enormous interest in the biological sciences due to the wide range of endogenous and xenobiotic compounds which it metabolises, including many drugs. We describe the use of first principles quantum mechanical modeling techniques, based on density functional theory, to determine the outcome of interactions between an enzyme and a number of compounds. Specifically, we calculate the spin state of an Fe3+ ion present in a haem moiety at the active site of these enzymes. The spin state of this ion indicates if the catalytic reaction will proceed. The computational results obtained compare favorably with experimental data. Only the principle components of the active site of the enzyme are included in the computational models, demonstrating that only a small fragment of the protein needs to be included in the models in order to accurately reproduce this aspect of the enzymes' function. These results open the way for further investigation of this superfamily of enzymes using the methods detailed in this paper.

  13. Phase Diagram Calculation of Gas Mixtures for Refrigeration; Reflection & Transmission Coefficients and the Effective Mass: Superconducting Proximity I-V Measurements.

    NASA Astrophysics Data System (ADS)

    Friedmann, Gideon

    The efficiency of Joule-Thomson refrigerators greatly improves with the addition of hydrocarbons to nitrogen as coolant, and is highly dependent on the mixture composition. To optimize it, we calculated the mixture phase diagram using the Peng-Robinson equation of state. A program was developed to solve numerically a set of coupled non-linear equations for the equilibrium of the vapor and liquid phases of each mixture component. The program is highly efficient, quite stable, and reliable. Gases can be easily added to the program's database. We found that the cooling efficiency of the mixtures has a sharp ridge in composition space, and explain this. To better understand tunneling spectra of the high T_{rm c} cuprate superconductors, we analyzed the one-dimensional behavior of the wavefunction of a free particle striking a crystal interface. We describe the free particle using a wavepacket of plane waves, and the crystal using the Kronig-Penney model. We find that when the wavepacket is spread over many unit cells, it behaves like a free particle wavepacket striking a small potential step. The reflection and transmission coefficients are derived and one finds that they do not contain the particle's effective mass. We determine that the boundary conditions used in a standard effective mass approach must be modified to make it work. We conclude that one should not use the effective mass approximation in treating high T_{rm c} superconductor interfaces. We measured the dynamic resistance of a superconducting -normal metal-normal metal (SNN') geometry and observed that N', a superconductor at low enough temperatures, displays superconducting properties above its critical temperature. They disappear well below the critical temperature of S. We present a simple model of the proximity effect, which is self-consistent at any temperature and good for arbitrary thicknesses of N. The model shows how the superconducting gap decays with the distance from S. We observe that the

  14. Factor Scores, Structure Coefficients, and Communality Coefficients

    ERIC Educational Resources Information Center

    Goodwyn, Fara

    2012-01-01

    This paper presents heuristic explanations of factor scores, structure coefficients, and communality coefficients. Common misconceptions regarding these topics are clarified. In addition, (a) the regression (b) Bartlett, (c) Anderson-Rubin, and (d) Thompson methods for calculating factor scores are reviewed. Syntax necessary to execute all four…

  15. Measurement and Modeling of Mean Activity Coefficients of NaCl in an Aqueous Mixed Electrolyte Solution Containing Glycine

    NASA Astrophysics Data System (ADS)

    Sheikholeslami, Paniz; Dehghani, M. R.; Safahieh, Tina

    2016-08-01

    An electrochemical cell with two ion-selective electrodes (Na+ glass) and (Cl- solid state) was used to measure the mean ionic activity coefficient of NaCl in an aqueous mixture containing NaCl, glycine, and NaNO3 at 308.15 K. The experiments were conducted at fixed molality of NaNO3 (0.1 m) and various molalities of glycine (0-1 m) and NaCl (up to 0.8 m). The experimental data were modeled using a modified version of the Pitzer equation. Finally the activity coefficient ratio of glycine was determined based on the Maxwell equation.

  16. Alpha particles at energies of 10 MeV to 1 TeV: conversion coefficients for fluence-to-absorbed dose, effective dose, and gray equivalent, calculated using Monte Carlo radiation transport code MCNPX 2.7.A.

    PubMed

    Copeland, Kyle; Parker, Donald E; Friedberg, Wallace

    2010-03-01

    Conversion coefficients have been calculated for fluence to absorbed dose, fluence to effective dose and fluence to gray equivalent, for isotropic exposure to alpha particles in the energy range of 10 MeV to 1 TeV (0.01-1000 GeV). The coefficients were calculated using Monte Carlo transport code MCNPX 2.7.A and BodyBuilder 1.3 anthropomorphic phantoms 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 gray equivalent to selected tissues as recommended by the National Council on Radiation Protection and Measurements. Coefficients for effective dose are within 30 % of those calculated using ICRP 1990 recommendations.

  17. Sorption kinetics of polycyclic aromatic hydrocarbons removal using granular activated carbon: intraparticle diffusion coefficients.

    PubMed

    Valderrama, C; Gamisans, X; de las Heras, X; Farrán, A; Cortina, J L

    2008-09-15

    Granular activated carbon (GAC) was evaluated as a suitable sorbent for polycyclic aromatic hydrocarbons (PAHs) removal from aqueous solutions. For this purpose, kinetic measurements on the extraction of a family of six PAHs were taken. A morphology study was performed by means of a scanning electron microscopy (SEM) analysis of GAC samples. Analyses of the batch rate data for each PAH were carried out using two kinetic models: the homogenous particle diffusion model (HPDM) and the shell progressive model (SPM). The process was controlled by diffusion rate the solutes (PAHs) that penetrated the reacted layer at PAH concentrations in the range of 0.2-10 mg L(-1). The effective particle diffusion coefficients (D(eff)) derived from the two models were determined from the batch rate data. The Weber and Morris intraparticle diffusion model made a double contribution to the surface and pore diffusivities in the sorption process. The D(eff) values derived from both the HPMD and SPM equations varied from 1.1 x 10(-13) to 6.0 x 10(-14) m(2) s(-1). The simplest model, the pore diffusion model, was applied first for data analysis. The model of the next level of complexity, the surface diffusion model, was applied in order to gain a deeper understanding of the diffusion process. This model is able to explain the data, and the apparent surface diffusivities are in the same order of magnitude as the values for the sorption of functionalized aromatic hydrocarbons (phenols and sulphonates) that are described in the literature.

  18. Calculation of second virial coefficients using ab initio intermolecular pair potentials for F2-F2 and H2-F2 dimers

    NASA Astrophysics Data System (ADS)

    Van, Tat Pham; Deiters, Ulrich K.

    2017-03-01

    The ab initio intermolecular pair potentials of dimers F2-F2 and H2-F2 were calculated from all constructed orientations, using the level of theory CCSD(T) and basis sets aug-cc-pVmZ (m = 2, 3, 23). The complete basis set limit aug-cc-pV23Z was extrapolated by ab initio interaction energies at the level of theory CCSD(T) with two basis sets aug-cc-pVmZ (m = 2, 3). Then the quantum mechanical results were used for constructing two new 5-site potential functions by fitting ab initio energies of dimers F2-F2 and H2-F2. The correlation between ab initio and the fitted ab initio energies of 5-site pair potentials for dimers F2-F2 and H2-F2 is appeared by fitness values R2 in range 0.99749-0.99997. The fitted potentials were used in standard thermodynamic relations to obtain the second virial coefficients and the results were compared to experimental data.

  19. Energy spectrum based calculation of the half and the tenth value layers for brachytherapy sources using a semiempirical parametrized mass attenuation coefficient formulism

    SciTech Connect

    Yue, Ning J.

    2008-06-15

    As different types of radionuclides (e.g., {sup 131}Cs source) are introduced for clinical use in brachytherapy, the question is raised regarding whether a relatively simple method exists for the derivation of values of the half value layer (HVL) or the tenth value layer (TVL). For the radionuclide that has been clinically used for years, such as {sup 125}I and {sup 103}Pd, the sources have been manufactured and marketed by several vendors with different designs and structures. Because of the nature of emission of low energy photons for these radionuclides, energy spectra of the sources are very dependent on their individual designs. Though values of the HVL or the TVL in certain commonly used shielding materials are relatively small for these low energy photon emitting sources, the question remains how the variations in energy spectra affect the HVL (or TVL) values and whether these values can be calculated with a relatively simple method. A more fundamental question is whether a method can be established to derive the HVL (TVL) values for any brachytherapy sources and for different materials in a relatively straightforward fashion. This study was undertaken to answer these questions. Based on energy spectra, a well established semiempirical mass attenuation coefficient computing scheme was utilized to derive the HVL (TVL) values of different materials for different types of brachytherapy sources. The method presented in this study may be useful to estimate HVL (TVL) values of different materials for brachytherapy sources of different designs and containing different radionuclides.

  20. Experimental studies, line-shape analysis and semi-empirical calculations of broadening coefficients for CH335Cl-CO2 submillimeter transitions

    NASA Astrophysics Data System (ADS)

    Dudaryonok, A. S.; Lavrentieva, N. N.; Buldyreva, J.; Margulès, L.; Motiyenko, R. A.; Rohart, F.

    2014-09-01

    Rotational transitions in CH335Cl mixed with CO2 are recorded at 296 K and total pressures up to 0.6 Torr in the frequency interval 186-901 GHz (1.6-0.3 mm) for J=6→7, 10→11, 17→18, 22→23, 31→32, 33→34 and K=0-6, using the frequency-modulation spectrometer of the Laboratory PhLAM (Lille, France). These line-shapes are analyzed with the commonly used Voigt profile as well as with more refined Speed-Dependent Voigt and Galatry models accounting for the line narrowing induced, respectively, by the speed-dependence of the relaxation parameters and by velocity-changing collisions. Due to the high line intensities, the fitting procedure involves the full implementation of the Bee-Lambert law instead of its traditional linear approximation. The experimentally deduced J- and K-dependences of the pressure-broadening coefficients are further used to obtain the model parameters of a semi-empirical approach allowing massive calculations of line-shape parameters for enlarged ranges of rotational quantum numbers requested by spectroscopic databases.

  1. Energy spectrum based calculation of the half and the tenth value layers for brachytherapy sources using a semiempirical parametrized mass attenuation coefficient formulism.

    PubMed

    Yue, Ning J

    2008-06-01

    As different types of radionuclides (e.g., 131Cs source) are introduced for clinical use in brachytherapy, the question is raised regarding whether a relatively simple method exists for the derivation of values of the half value layer (HVL) or the tenth value layer (TVL). For the radionuclide that has been clinically used for years, such as 125I and 103Pd, the sources have been manufactured and marketed by several vendors with different designs and structures. Because of the nature of emission of low energy photons for these radionuclides, energy spectra of the sources are very dependent on their individual designs. Though values of the HVL or the TVL in certain commonly used shielding materials are relatively small for these low energy photon emitting sources, the question remains how the variations in energy spectra affect the HVL (or TVL) values and whether these values can be calculated with a relatively simple method. A more fundamental question is whether a method can be established to derive the HVL (TVL) values for any brachytherapy sources and for different materials in a relatively straightforward fashion. This study was undertaken to answer these questions. Based on energy spectra, a well established semiempirical mass attenuation coefficient computing scheme was utilized to derive the HVL (TVL) values of different materials for different types of brachytherapy sources. The method presented in this study may be useful to estimate HVL (TVL) values of different materials for brachytherapy sources of different designs and containing different radionuclides.

  2. Humidity coefficient correction in the calculation equations of air refractive index by He-Ne laser based on phase step interferometry.

    PubMed

    Chen, Qianghua; Liu, Jinghai; He, Yongxi; Luo, Huifu; Luo, Jun; Wang, Feng

    2015-02-10

    The refractive index of air (RIA) is an important parameter in precision measurement. The revisions to Edlen's equations by Boensch and Potulski [Metrologia 35, 133 (1998)] are mostly used to calculate the RIA at present. Since the humidity correction coefficients in the formulas were performed with four wavelengths of a Cd(114) lamp (644.0, 508.7, 480.1, and 467.9 nm) and at the temperature range of 19.6°C-20.1°C, the application is restricted when an He-Ne laser is used as the light source, which is mostly applied in optical precision measurement, and the environmental temperature is far away from 20°C as well. To solve this problem, a measurement system based on phase step interferometry for measuring the effect of the humidity to the RIA is presented, and a corresponding humidity correction equation is derived. The analysis and comparison results show that the uncertainty of the presented equation is better than that of Boensch and Potulski's. It is more suitable in present precision measurements by He-Ne laser, and the application temperature range extends to 14.6°C-24.0°C as well.

  3. Calculation of Raman optical activity spectra for vibrational analysis.

    PubMed

    Mutter, Shaun T; Zielinski, François; Popelier, Paul L A; Blanch, Ewan W

    2015-05-07

    By looking back on the history of Raman Optical Activity (ROA), the present article shows that the success of this analytical technique was for a long time hindered, paradoxically, by the deep level of detail and wealth of structural information it can provide. Basic principles of the underlying theory are discussed, to illustrate the technique's sensitivity due to its physical origins in the delicate response of molecular vibrations to electromagnetic properties. Following a short review of significant advances in the application of ROA by UK researchers, we dedicate two extensive sections to the technical and theoretical difficulties that were overcome to eventually provide predictive power to computational simulations in terms of ROA spectral calculation. In the last sections, we focus on a new modelling strategy that has been successful in coping with the dramatic impact of solvent effects on ROA analyses. This work emphasises the role of complementarity between experiment and theory for analysing the conformations and dynamics of biomolecules, so providing new perspectives for methodological improvements and molecular modelling development. For the latter, an example of a next-generation force-field for more accurate simulations and analysis of molecular behaviour is presented. By improving the accuracy of computational modelling, the analytical capabilities of ROA spectroscopy will be further developed so generating new insights into the complex behaviour of molecules.

  4. COMPUTATIONAL CHEMISTRY METHOD FOR PREDICTING VAPOR PRESSURES AND ACTIVITY COEFFICIENTS OF POLAR ORGANIC OXYGENATES IN PM2.5

    EPA Science Inventory

    Parameterizations of interactions of polar multifunctional organic oxygenates in PM2.5 must be included in aerosol chemistry models for evaluating control strategies for reducing ambient concentrations of PM2.5 compounds. Vapor pressures and activity coefficients of these compo...

  5. Calculation of absorbed dose around a facility for disposing of low activity natural radioactive waste (C3-dump).

    PubMed

    Jansen, J T M; Zoetelief, J

    2005-01-01

    A C3-dump is a facility for disposing of low activity natural radioactive waste containing the uranium series 238U, the thorium series 232Th and 40K. Only the external radiation owing to gamma rays, X-rays and annihilation photons is considered in this study. For two situations--the semi-infinite slab and the tourist geometry--the conversion coefficients from specific activity to air kerma rate at 1 m above the relevant level are calculated. In the first situation the waste material is in contact with the air but in the tourist geometry it is covered with a 1.35 m thick layer. For the calculations, the Monte Carlo radiation transport code MCNP is used. The yield and photon energy for each radionuclide are according to the database of Oak Ridge National Laboratory. For the tourist situation, the depth-dose distribution through the covering layer is calculated and extrapolated to determine the exit dose.

  6. Efficacy Coefficients Determined Using Nail Permeability and Antifungal Activity in Keratin-Containing Media Are Useful for Predicting Clinical Efficacies of Topical Drugs for Onychomycosis.

    PubMed

    Matsuda, Yoshiki; Sugiura, Keita; Hashimoto, Takashi; Ueda, Akane; Konno, Yoshihiro; Tatsumi, Yoshiyuki

    2016-01-01

    Onychomycosis is difficult to treat topically due to the deep location of the infection under the densely keratinized nail plate. In order to obtain an in vitro index that is relevant to the clinical efficacy of topical anti-onychomycosis drugs, we profiled five topical drugs: amorolfine, ciclopirox, efinaconazole, luliconazole, and terbinafine, for their nail permeabilities, keratin affinities, and anti-dermatophytic activities in the presence of keratin. Efinaconazole and ciclopirox permeated full-thickness human nails more deeply than luliconazole. Amorolfine and terbinafine did not show any detectable permeation. The free-drug concentration of efinaconazole in a 5% human nail keratin suspension was 24.9%, which was significantly higher than those of the other drugs (1.1-3.9%). Additionally, efinaconazole was released from human nail keratin at a greater proportion than the other drugs. The MICs of the five drugs for Trichophyton rubrum were determined at various concentrations of keratin (0-20%) in RPMI 1640 medium. The MICs of ciclopirox were not affected by keratin, whereas those of efinaconazole were slightly increased and those of luliconazole and terbinafine were markedly increased in the presence of 20% keratin. Efficacy coefficients were calculated using the nail permeation flux and MIC in media without or with keratin. Efinaconazole showed the highest efficacy coefficient, which was determined using MIC in media with keratin. The order of efficacy coefficients determined using MIC in keratin-containing media rather than keratin-free media was consistent with that of complete cure rates in previously reported clinical trials. The present study revealed that efficacy coefficients determined using MIC in keratin-containing media are useful for predicting the clinical efficacies of topical drugs. In order to be more effective, topical drugs have to possess higher efficacy coefficients.

  7. Efficacy Coefficients Determined Using Nail Permeability and Antifungal Activity in Keratin-Containing Media Are Useful for Predicting Clinical Efficacies of Topical Drugs for Onychomycosis

    PubMed Central

    2016-01-01

    Onychomycosis is difficult to treat topically due to the deep location of the infection under the densely keratinized nail plate. In order to obtain an in vitro index that is relevant to the clinical efficacy of topical anti-onychomycosis drugs, we profiled five topical drugs: amorolfine, ciclopirox, efinaconazole, luliconazole, and terbinafine, for their nail permeabilities, keratin affinities, and anti-dermatophytic activities in the presence of keratin. Efinaconazole and ciclopirox permeated full-thickness human nails more deeply than luliconazole. Amorolfine and terbinafine did not show any detectable permeation. The free-drug concentration of efinaconazole in a 5% human nail keratin suspension was 24.9%, which was significantly higher than those of the other drugs (1.1–3.9%). Additionally, efinaconazole was released from human nail keratin at a greater proportion than the other drugs. The MICs of the five drugs for Trichophyton rubrum were determined at various concentrations of keratin (0–20%) in RPMI 1640 medium. The MICs of ciclopirox were not affected by keratin, whereas those of efinaconazole were slightly increased and those of luliconazole and terbinafine were markedly increased in the presence of 20% keratin. Efficacy coefficients were calculated using the nail permeation flux and MIC in media without or with keratin. Efinaconazole showed the highest efficacy coefficient, which was determined using MIC in media with keratin. The order of efficacy coefficients determined using MIC in keratin-containing media rather than keratin-free media was consistent with that of complete cure rates in previously reported clinical trials. The present study revealed that efficacy coefficients determined using MIC in keratin-containing media are useful for predicting the clinical efficacies of topical drugs. In order to be more effective, topical drugs have to possess higher efficacy coefficients. PMID:27441843

  8. 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.

    PubMed

    Copeland, Kyle; Parker, Donald E; Friedberg, Wallace

    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™ 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.

  9. Can we better use existing and emerging computing hardware to embed activity coefficient predictions in complex atmospheric aerosol models?

    NASA Astrophysics Data System (ADS)

    Topping, David; Alibay, Irfan; Ruske, Simon; Hindriksen, Vincent; Noisternig, Michael

    2016-04-01

    To predict the evolving concentration, chemical composition and ability of aerosol particles to act as cloud droplets, we rely on numerical modeling. Mechanistic models attempt to account for the movement of compounds between the gaseous and condensed phases at a molecular level. This 'bottom up' approach is designed to increase our fundamental understanding. However, such models rely on predicting the properties of molecules and subsequent mixtures. For partitioning between the gaseous and condensed phases this includes: saturation vapour pressures; Henrys law coefficients; activity coefficients; diffusion coefficients and reaction rates. Current gas phase chemical mechanisms predict the existence of potentially millions of individual species. Within a dynamic ensemble model, this can often be used as justification for neglecting computationally expensive process descriptions. Indeed, on whether we can quantify the true sensitivity to uncertainties in molecular properties, even at the single aerosol particle level it has been impossible to embed fully coupled representations of process level knowledge with all possible compounds, typically relying on heavily parameterised descriptions. Relying on emerging numerical frameworks, and designed for the changing landscape of high-performance computing (HPC), in this study we show that comprehensive microphysical models from single particle to larger scales can be developed to encompass a complete state-of-the-art knowledge of aerosol chemical and process diversity. We focus specifically on the ability to capture activity coefficients in liquid solutions using the UNIFAC method, profiling traditional coding strategies and those that exploit emerging hardware.

  10. 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.

    PubMed

    Copeland, Kyle; Parker, Donald E; Friedberg, Wallace

    2010-12-01

    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™ 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.

  11. High energy photon reference for radiation protection: technical design of the LINAC beam and ionization chambers; and calculation of monoenergetic conversion coefficients

    NASA Astrophysics Data System (ADS)

    Dusciac, D.; Bordy, J.-M.; Daures, J.; Blideanu, V.

    2016-09-01

    In this work, we present the results of the first part of a research project aimed at offering a complete response to dosimeters providers and nuclear physicists' demands for high-energy (6 - 9 MeV) photon beams for radiation protection purposes. Classical facilities allowing the production of high-energy photonic radiation (proton accelerators, nuclear reactors) are very rare and need large investment for development and use. A novel solution is proposed, consisting in the use of a medical linear accelerator, allowing a significant decrease of all costs.Using Monte Carlo simulations (MCNP5 and PENELOPE codes), a specifically designed electron-photon conversion target allowing for obtaining a high energy photon beam (with an average energy weighted by fluence of about 6 MeV) has been built for radiation protection purposes. Due to the specific design of the target, this "realistic" radiation protection high-energy photon beam presents a uniform distribution of air kerma rate at a distance of 1 m, over a 30 × 30 cm2 surface. Two graphite cavity ionizing chambers for ionometric measurements have been built. For one of these chambers, the charge collection volume has been measured allowing for its use as a primary standard. The second ionizing chamber is used as a transfer standard; as such it has been calibrated in a 60Co beam, and in the high energy photon beam for radiation protection.The measurements with these ionizing chambers allowed for an evaluation of the air kerma rate in the LINAC based high-energy photon beam for radiation protection: the values cover a range between 36 mGy/h and 210 mGy/h, compatible with radiation protection purposes.Finally, using Monte Carlo simulations, conversion coefficients from air kerma to dose equivalent quantities have been calculated in the range between 10 keV and 22.4 MeV, for the spectral distribution of the fluence corresponding to the beam produced by the linear accelerator of the LNE-LNHB.

  12. Activity coefficients at infinite dilution of organic compounds in 1-(meth)acryloyloxyalkyl-3-methylimidazolium bromide using inverse gas chromatography.

    PubMed

    Mutelet, Fabrice; Jaubert, Jean-Noël; Rogalski, Marek; Harmand, Julie; Sindt, Michèle; Mieloszynski, Jean-Luc

    2008-03-27

    Activity coefficients at infinite dilution, gammainfinity, of organic compounds in two new room-temperature ionic liquids (n-methacryloyloxyhexyl-N-methylimidazolium bromide (C10H17O2MIM)(Br) at 313.15 and 323.15 K and n-acryloyloxypropyl-N-methylimidazolium bromide(C6H11O2MIM)(Br)) were determined using inverse gas chromatography. Phase loading studies of the net retention volume per gram of packing as a function of the percent phase loading were used to estimate the influence of concurrent retention mechanisms on the accuracy of activity coefficients at infinite dilution of solutes in both ionic liquids. It was found that most of the solutes were retained largely by partition with a small contribution from adsorption and that n-alkanes were retained predominantly by interfacial adsorption on ionic liquids studied in this work. The solvation characteristics of the two ionic liquids were evaluated using the Abraham solvation parameter model.

  13. Modeling of complex antibody elution behavior under high protein load densities in ion exchange chromatography using an asymmetric activity coefficient.

    PubMed

    Huuk, Thiemo C; Hahn, Tobias; Doninger, Katharina; Griesbach, Jan; Hepbildikler, Stefan; Hubbuch, Jürgen

    2017-03-01

    A main requirement for the implementation of model-based process development in industry is the capability of the model to predict high protein load densities. The frequently used steric mass action isotherm assumes a thermodynamically ideal system and, hence constant activity coefficients. In this manuscript, an industrial antibody purification problem under high load conditions is considered where this assumption does not hold. The high protein load densities, as commonly applied in industrial downstream processing, may lead to complex elution peak shapes. Using Mollerup's generalized ion-exchange isotherm (GIEX), the observed elution peak shapes could be modeled. To this end, the GIEX isotherm introduced two additional parameters to approximate the asymmetric activity coefficient. The effects of these two parameters on the curvature of the adsorption isotherm and the resulting chromatogram are investigated. It could be shown that they can be determined by inverse peak fitting and conform with the mechanistic demands of model-based process development.

  14. Activity Coefficients at Infinite Dilution and Physicochemical Properties for Organic Solutes and Water in the Ionic Liquid 1-Ethyl-3-methylimidazolium trifluorotris(perfluoroethyl)phosphate.

    PubMed

    Wlazło, Michał; Marciniak, Andrzej; Letcher, Trevor M

    New data of activity coefficients at infinite dilution, γ13(∞), for 65 different solutes including alkanes, alkenes, alkynes, cycloalkanes, aromatic hydrocarbons, alcohols, thiophene, ethers, ketones, aldehydes, esters and water in the ionic liquid 1-ethyl-3-methylimidazolium trifluorotris(perfluoroethyl)phosphate, were determined using inverse gas chromatography within the temperature range from 318.15 to 368.15 K. This is a continuation of our study of ionic liquids based on this anion. The results are compared with the other trifluorotris(perfluoroethyl)phosphate ionic liquids. The γ13(∞) values were used to calculate thermodynamic functions such as partial molar excess Gibbs energies [Formula: see text], enthalpies [Formula: see text] and entropies [Formula: see text] as well as gas-liquid partition coefficients of the solutes, KL. These values were used to determine the linear free energy relationship (LFER) system constants as a function of temperature. The selectivities at infinite dilution needed for some extraction problems were calculated and compared with literature data of ionic liquids based on the trifluorotris(perfluoroethyl)phosphate anion and the 1-ethyl-3-methylimidazolium cation. Additionally, the density and viscosity of the investigated ionic liquid at temperatures from 298.15 to 348.15 K were measured.

  15. Gas chromatographic measurements of activity coefficients at infinite dilution for refrigerants with a polyol ester oil as a stationary phase

    SciTech Connect

    Stryjek, R.; Bobbo, S.; Camporese, R.; Zilio, C.

    1999-05-01

    Activity coefficients at infinite dilution have been measured by gas chromatography for 14 refrigerants (R12, R22, R32, R124, R125, R134a, R142b, R143a, RE170, R236ea, R290, R600, R600a, and R236fa) as solutes, using a polyol ester oil (POE), EMKARATE by ICI, as a stationary phase (solvent). Instrumental analysis (NMR, IR) showed that the main components of the oil are pentaerithritol esters of carboxylic acids, and electrospray ionization spectrometry revealed an average molecular mass of the POE of 618 g/mol. The measurements were performed within a temperature range of 244 K to 313 K, but a specific temperature range for each refrigerant was adopted depending on its retention data. The experimental findings are well-represented by the equation: ln {gamma}{sub i}{sup {infinity}} = a{sub i} {minus} b{sub i}/T. Some refrigerants, i.e., R22, R124, R125, R236ea, and R236fa, show quite a considerable positive temperature dependence of their activity coefficients at infinite dilution, which can be attributed to hydrogen bonding with the POE, unlike other refrigerants that show a small, either positive or negative temperature dependence. To the authors` knowledge, there are no data in the literature on activity coefficients at infinite dilution for refrigerant and oil (lubricant) systems, and details on the solubility of refrigerants in oils are also extremely scarce.

  16. Simultaneous reconstruction of emission activity and attenuation coefficient distribution from TOF data, acquired with external transmission source.

    PubMed

    Panin, V Y; Aykac, M; Casey, M E

    2013-06-07

    The simultaneous PET data reconstruction of emission activity and attenuation coefficient distribution is presented, where the attenuation image is constrained by exploiting an external transmission source. Data are acquired in time-of-flight (TOF) mode, allowing in principle for separation of emission and transmission data. Nevertheless, here all data are reconstructed at once, eliminating the need to trace the position of the transmission source in sinogram space. Contamination of emission data by the transmission source and vice versa is naturally modeled. Attenuated emission activity data also provide additional information about object attenuation coefficient values. The algorithm alternates between attenuation and emission activity image updates. We also proposed a method of estimation of spatial scatter distribution from the transmission source by incorporating knowledge about the expected range of attenuation map values. The reconstruction of experimental data from the Siemens mCT scanner suggests that simultaneous reconstruction improves attenuation map image quality, as compared to when data are separated. In the presented example, the attenuation map image noise was reduced and non-uniformity artifacts that occurred due to scatter estimation were suppressed. On the other hand, the use of transmission data stabilizes attenuation coefficient distribution reconstruction from TOF emission data alone. The example of improving emission images by refining a CT-based patient attenuation map is presented, revealing potential benefits of simultaneous CT and PET data reconstruction.

  17. Fe Mg diffusion in olivine II: point defect chemistry, change of diffusion mechanisms and a model for calculation of diffusion coefficients in natural olivine

    NASA Astrophysics Data System (ADS)

    Dohmen, Ralf; Chakraborty, Sumit

    2007-08-01

    Analysis of existing data and models on point defects in pure (Fe,Mg)-olivine (Phys Chem Miner 10:27 37,1983; Phys Chem Miner 29:680 694, 2002) shows that it is necessary to consider thermodynamic non-ideality of mixing to adequately describe the concentration of point defects over the range of measurement. In spite of different sources of uncertainties, the concentrations of vacancies in octahedral sites in (Fe,Mg)-olivine are on the order of 10-4 per atomic formula unit at 1,000 1,200 °C according to both the studies. We provide the first explicit plots of vacancy concentrations in olivine as a function of temperature and oxygen fugacity according to the two models. It is found that in contrast to absolute concentrations at ˜1,100 °C and dependence on fO2, there is considerable uncertainty in our knowledge of temperature dependence of vacancy concentrations. This needs to be considered in discussing the transport properties such as diffusion coefficients. Moreover, these defect models in pure (Fe,Mg)-olivine need to be extended by considering aliovalent impurities such as Al, Cr to describe the behavior of natural olivine. We have developed such a formulation, and used it to analyze the considerable database of diffusion coefficients in olivine from Dohmen et al. (Phys Chem Miner this volume, 2007) (Part - I) and older data in the literature. The analysis documents unequivocally for the first time a change of diffusion mechanism in a silicate mineral—from the transition metal extrinsic (TaMED) to the purely extrinsic (PED) domain, at fO2 below 10-10 Pa, and consequently, temperatures below 900 °C. The change of diffusion mechanism manifests itself in a change in fO2 dependence of diffusivity and a slight change in activation energy of diffusion—the activation energy increases at lower temperatures. These are consistent with the predictions of Chakraborty (J Geophys Res 102(B6):12317 12331, 1997). Defect formation enthalpies in the TaMED regime (distinct

  18. Predicted vs. Actual Resting Energy Expenditure and Activity Coefficients: Post-Gastric Bypass, Lean and Obese Women

    PubMed Central

    Ramirez-Marrero, Farah A.; Edens, Kim L.; Joyner, Michael J.; Curry, Timothy B.

    2015-01-01

    Total Energy Expenditure (TEE) and energy requirements are commonly estimated from equations predicting Resting Energy Expenditure (REE) multiplied by a Physical Activity (PA) coefficient that accounts for both PA energy expenditure and the thermogenic effect of food. PA coefficients based on PA self-reports are a potential source of error that has not been evaluated. Therefore, in this study we compared: 1) the Harris-Benedict (HB), Mifflin-St. Jeor (MSJ), and the Food and Agriculture Organization/World Health Organization/United Nations University (FAO/WHO/UNU) REE equations with REE measured (REE-m) with indirect calorimetry; 2) PA coefficients determined with PA self-reports vs. objectively assessed PA; and 3) TEE estimates in post-Gastric Bypass (GB = 13), lean (LE = 7), and obese (OB = 12) women. REE was measured in the morning after an overnight fast with participants resting supine for 30 min. Self-reported PA was evaluated with a questionnaire and objectively measured with accelerometers worn for 5-7 days. Nutritional intake was evaluated with a food frequency questionnaire. Anthropometry included DEXA, and abdominal CT scans. Eligible GB had surgery ≥ 12 months before the study, and had ≥ 10 kg of body weight loss. All participants were 18-45 years of age, able to engage in ambulatory activities, and not taking part in exercise training programs. One-way ANOVA was used to detect differences in REE and TEE. Accuracy of REE prediction equations were determined by cases within 10% of REE-m, and agreement analyses. REE predictions were not different than REE-m, but agreements were better with HB and MSJ, particularly in the GB and LE groups. Discrepancies in the PA coefficients determined with self-report vs. objectively assessed PA resulted in TEE overestimates (approximately 200-300 Kcal/day) using HB and MSJ equations. FAO/WHO/UNU overestimated TEE in all groups regardless of the PA assessment method (approximately 300-900 kcal/day). These results

  19. An active-set equality constrained Newton solver with feasibility restoration for inverse coefficient problems in elliptic variational inequalities

    NASA Astrophysics Data System (ADS)

    Hintermüller, M.

    2008-06-01

    An output-least-squares formulation for a class of parameter identification problems for elliptic variational inequalities is considered. Based on the concept of C-stationarity an active set type solver with feasibility restoration is introduced. It is shown that the new method relates to the so-called implicit programming techniques in the context of mathematical programs with equilibrium constraints. In the discrete setting, in order to overcome the ill-posedness of the problem, the parameter of interest is discretized on a coarser mesh than the state of the system. In addition, if the parameter corresponds to the coefficient in the bilinear form of the underlying differential operator, an interior-point treatment is employed to maintain the coercivity of the elliptic operator. Moreover, the computational domain for the coefficient depends on the measurement data. The paper ends with a report on numerical tests including an application to a simplified lubrication problem in a rolling element device.

  20. Measurement of gas/water uptake coefficients for trace gases active in the marine environment

    SciTech Connect

    Davidovits, P. . Dept. of Chemistry); Worsnop, D.W.; Zahniser, M.S.; Kolb, C.E. . Center for Chemical and Environmental Physics)

    1992-02-01

    Ocean produced reduced sulfur compounds including dimethylsulfide (DMS), hydrogen sulfide (H{sub 2}S), carbon disulfide (CS{sub 2}), methyl mercaptan (CH{sub 3}CH) and carbonyl sulfide (OCS) deliver a sulfur burden to the atmosphere which is roughly equal to sulfur oxides produced by fossil fuel combustion. These species and their oxidation products dimethyl sulfoxide (DMSO), dimethyl sulfone (DMSO{sub 2}) and methane sulfonic acid (MSA) dominate aerosol and CCN production in clean marine air. Furthermore, oxidation of reduced sulfur species will be strongly influenced by NO{sub x}/O{sub 3} chemistry in marine atmospheres. The multiphase chemical processes for these species must be understood in order to study the evolving role of combustion produced sulfur oxides over the oceans. We have measured the chemical and physical parameters affecting the uptake of reduced sulfur compounds, their oxidation products, ozone, and nitrogen oxides by the ocean's surface, and marine clouds, fogs, and aerosols. These parameters include: gas/surface mass accommodation coefficients; physical and chemically modified (effective) Henry's law constants; and surface and liquid phase reaction constants. These parameters are critical to understanding both the interaction of gaseous trace species with cloud and fog droplets and the deposition of trace gaseous species to dew covered, fresh water and marine surfaces.

  1. Improved thrust calculations of active magnetic bearings considering fringing flux

    NASA Astrophysics Data System (ADS)

    Jang, Seok-Myeong; Kim, Kwan-Ho; Ko, Kyoung-Jin; Choi, Ji-Hwan; Sung, So-Young; Lee, Yong-Bok

    2012-04-01

    A methodology for deriving fringing permeance in axisymmetric devices such as active thrust magnetic bearings (ATMBs) is presented. The methodology is used to develop an improved equivalent magnetic circuit (EMC) for ATMBs, which considers the fringing effect. This EMC was used to characterize the force between the housing and mover and the dependence of thrust and inductance on the air gap and input current, respectively. These characteristics were validated by comparison with those obtained by the finite element method and in experiments.

  2. Helions 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.

    PubMed

    Copeland, Kyle; Parker, Donald E; Friedberg, Wallace

    2010-12-01

    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 male and an adult female to helions ((3)He(2+)) in the energy range of 10 MeV to 1 TeV (0.01-1000 GeV). Calculations were performed using Monte Carlo transport code MCNPX 2.7.C and BodyBuilder™ 1.3 anthropomorphic phantoms modified to allow calculation of effective dose using tissues and tissue weighting factors from either the 1990 or 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. 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 2%. The greatest difference, 62%, occurred at 100 MeV.

  3. Calculation of the fractional interstitial component of boron diffusion and segregation coefficient of boron in Si0.8Ge0.2

    NASA Astrophysics Data System (ADS)

    Fang, Tilden T.; Fang, Wingra T. C.; Griffin, Peter B.; Plummer, James D.

    1996-02-01

    Investigation of boron diffusion in strained silicon germanium buried layers reveals a fractional interstitial component of boron diffusion (fBI) in Se0.8Ge0.2 approximately equal to the fBI value in silicon. In conjunction with computer-simulated boron profiles, the results yield an absolute lower-bound of fBI in Si0.8Ge0.2 of ˜0.8. In addition, the experimental methodology provides a unique vehicle for measuring the segregation coefficient; oxidation-enhanced diffusion is used instead of an extended, inert anneal to rapidly diffuse the dopant to equilibrium levels across the interface, allowing the segregation coefficient to be measured more quickly.

  4. Calculation of skin-friction coefficients for low Reynolds number turbulent boundary layer flows. M.S. Thesis - California Univ. at Davis

    NASA Technical Reports Server (NTRS)

    Barr, P. K.

    1980-01-01

    An analysis is presented of the reliability of various generally accepted empirical expressions for the prediction of the skin-friction coefficient C/sub f/ of turbulent boundary layers at low Reynolds numbers in zero-pressure-gradient flows on a smooth flat plate. The skin-friction coefficients predicted from these expressions were compared to the skin-friction coefficients of experimental profiles that were determined from a graphical method formulated from the law of the wall. These expressions are found to predict values that are consistently different than those obtained from the graphical method over the range 600 Re/sub theta 2000. A curve-fitted empirical relationship was developed from the present data and yields a better estimated value of C/sub f/ in this range. The data, covering the range 200 Re/sub theta 7000, provide insight into the nature of transitional flows. They show that fully developed turbulent boundary layers occur at Reynolds numbers Re/sub theta/ down to 425. Below this level there appears to be a well-ordered evolutionary process from the laminar to the turbulent profiles. These profiles clearly display the development of the turbulent core region and the shrinking of the laminar sublayer with increasing values of Re/sub theta/.

  5. On Implicit Active Constraints in Linear Semi-Infinite Programs with Unbounded Coefficients

    SciTech Connect

    Goberna, M. A.; Lancho, G. A.; Todorov, M. I.; Vera de Serio, V. N.

    2011-04-15

    The concept of implicit active constraints at a given point provides useful local information about the solution set of linear semi-infinite systems and about the optimal set in linear semi-infinite programming provided the set of gradient vectors of the constraints is bounded, commonly under the additional assumption that there exists some strong Slater point. This paper shows that the mentioned global boundedness condition can be replaced by a weaker local condition (LUB) based on locally active constraints (active in a ball of small radius whose center is some nominal point), providing geometric information about the solution set and Karush-Kuhn-Tucker type conditions for the optimal solution to be strongly unique. The maintaining of the latter property under sufficiently small perturbations of all the data is also analyzed, giving a characterization of its stability with respect to these perturbations in terms of the strong Slater condition, the so-called Extended-Nuernberger condition, and the LUB condition.

  6. Gas-phase rate coefficients for reactions of NO 3, OH, O 3 and O( 3P) with unsaturated alcohols and ethers: Correlations and structure-activity relations (SARs)

    NASA Astrophysics Data System (ADS)

    Pfrang, Christian; King, Martin D.; Braeckevelt, Mareike; Canosa-Mas, Carlos E.; Wayne, Richard P.

    Experimental difficulties sometimes force modellers to use predicted rate coefficients for reactions of oxygenated volatile organic compounds (oVOCs). We examine here methods for making the predictions for reactions of atmospheric initiators of oxidation, NO 3, OH, O 3 and O( 3P), with unsaturated alcohols and ethers. Logarithmic correlations are found between measured rate coefficients and calculated orbital energies, and these correlations may be used directly to estimate rate coefficients for compounds where measurements have not been performed. To provide a shortcut that obviates the need to calculate orbital energies, structure-activity relations (SARs) are developed. Our SARs are tested for predictive power against compounds for which experimental rate coefficients exist, and their accuracy is discussed. Estimated atmospheric lifetimes for oVOCs are presented. The SARs for alkenols successfully predict key rate coefficients, and thus can be used to enhance the scope of atmospheric models incorporating detailed chemistry. SARs for the ethers have more limited applicability, but can still be useful in improving tropospheric models.

  7. Dynamics of Pb(II) adsorption on nanostructured γ-alumina: calculations of axial dispersion and overall mass transfer coefficients in the fixed-bed column.

    PubMed

    Saadi, Zahra; Saadi, Reyhaneh; Fazaeli, Reza

    2015-09-01

    In the present study, the removal of metal ions Pb(II) using nanostructured γ-alumina was investigated by tests on batch operations and fixed-bed columns. Optimization was determined for factors effective on adsorption such as pH, contact time of metal solution with adsorbent and initial solution concentration. The optimum pH level was determined at 4.5 and the maximum adsorption percentage was achieved at 150 minutes. pHpzc was measured 8.3 for nanostructured γ-Al2O3. The Langmuir, Freundlich and Temkin isotherms were used to analyze the experimental data. The Langmuir isotherm model showed the best agreement with the experimental data. The model showed evaluations for maximum adsorption capacity of adsorbent at 119.04 mg/g and adsorbent bed performance for different flow rates, bed heights and influent concentrations were also investigated. The lumped method was used to solve the bed equations, to predict the breakthrough curve and model overall mass transfer coefficient (Koverall) and axial dispersion coefficient (Dz) parameters to make comparisons with experimental results.

  8. Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field.

    PubMed

    Stark, Austin C; Andrews, Casey T; Elcock, Adrian H

    2013-09-10

    Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods - especially with regard to using them to model, for example, intracellular environments - is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields.

  9. Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field

    PubMed Central

    Stark, Austin C.; Andrews, Casey T.

    2013-01-01

    Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods – especially with regard to using them to model, for example, intracellular environments – is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields. PMID:24223529

  10. Activity coefficients at infinite dilution of organic solutes in the ionic liquid 1-ethyl-3-methyl-imidazolium nitrate.

    PubMed

    Sobota, Marek; Dohnal, Vladimír; Vrbka, Pavel

    2009-04-02

    Infinite dilution activity coefficients gamma(1)(infinity) and gas-liquid partition coefficients K(L) of 30 selected hydrocarbons, alcohols, ketones, ethers, esters, haloalkanes, nitrogen- and sulfur-containing compounds in the ionic liquid (IL) 1-ethyl-3-methylimidazolium nitrate [EMIM][NO(3)] were determined by gas-liquid chromatography at five temperatures in the range from 318.15 to 353.15 K. Relative contribution of adsorption at gas-liquid interphase to the overall solute retention, as examined by varying sample size and IL loading in the column, was found negligible. Partial molar excess enthalpies and entropies at infinite dilution were derived from the temperature dependence of the gamma(1)(infinity) values. The linear free energy relationship (LFER) solvation model was used to correlate successfully the KL values. The LFER correlation parameters and excess thermodynamic functions were analyzed to disclose molecular interactions operating between the IL and the individual solutes. In addition, the promising potential of [EMIM][NO(3)] for applications in solvent-aided separation processes was identified, the selectivities of [EMIM][NO(3)] for separation of aromatic hydrocarbons and thiophene from saturated hydrocarbons ranking among the highest ever observed with ILs or molecular solvents.

  11. Room-temperature Broadening and Pressure-shift Coefficients in the nu(exp 2) Band of CH3D-O2: Measurements and Semi-classical Calculations

    NASA Technical Reports Server (NTRS)

    Predoi-Cross, Adriana; Hambrook, Kyle; Brawley-Tremblay, Shannon; Bouanich, Jean-Pierre; Devi, V. Malathy; Smith, Mary Ann H.

    2006-01-01

    We report measured Lorentz O2-broadening and O2-induced pressure-shift coefficients of CH3D in the nu(exp 2) fundamental band. Using a multispectrum fitting technique we have analyzed 11 laboratory absorption spectra recorded at 0.011 cm(exp 1) resolution using the McMath-Pierce Fourier transform spectrometer, Kitt Peak, Arizona. Two absorption cells with path lengths of 10.2 and 25 cm were used to record the spectra. The total sample pressures ranged from 0.98 to 339.85 Torr with CH3D volume mixing ratios of 0.012 in oxygen. We report measurements for O2 pressure-broadening coefficients of 320 nu(exp 2) transitions with quantum numbers as high as J0(sup w) = 17 and K = 14, where K(sup w) = K' is equivalent to K (for a parallel band). The measured O2-broadening coefficients range from 0.0153 to 0.0645 cm(exp -1) atm(exp -1) at 296 K. All the measured pressure-shifts are negative. The reported O2-induced pressure-shift coefficients vary from about -0.0017 to -0.0068 cm(exp -1) atm(exp -1). We have examined the dependence of the measured broadening and shift parameters on the J(sup W), and K quantum numbers and also developed empirical expressions to describe the broadening coefficients in terms of m (m = -J(sup W), J(sup W), and J(sup w) + 1 in the QP-, QQ-, and QR-branch, respectively) and K. On average, the empirical expressions reproduce the measured broadening coefficients to within 4.4%. The O2-broadening and pressure shift coefficients were calculated on the basis of a semiclassical model of interacting linear molecules performed by considering in addition to the electrostatic contributions the atom-atom Lennard-Jones potential. The theoretical results of the broadening coefficients are generally larger than the experimental data. Using for the trajectory model an isotropic Lennard-Jones potential derived from molecular parameters instead of the spherical average of the atom-atom model, a better agreement is obtained with these data, especially for |m| <= 12

  12. Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

    NASA Astrophysics Data System (ADS)

    König, Gerhard; Pickard, Frank C.; Huang, Jing; Simmonett, Andrew C.; Tofoleanu, Florentina; Lee, Juyong; Dral, Pavlo O.; Prasad, Samarjeet; Jones, Michael; Shao, Yihan; Thiel, Walter; Brooks, Bernard R.

    2016-11-01

    One of the central aspects of biomolecular recognition is the hydrophobic effect, which is experimentally evaluated by measuring the distribution coefficients of compounds between polar and apolar phases. We use our predictions of the distribution coefficients between water and cyclohexane from the SAMPL5 challenge to estimate the hydrophobicity of different explicit solvent simulation techniques. Based on molecular dynamics trajectories with the CHARMM General Force Field, we compare pure molecular mechanics (MM) with quantum-mechanical (QM) calculations based on QM/MM schemes that treat the solvent at the MM level. We perform QM/MM with both density functional theory (BLYP) and semi-empirical methods (OM1, OM2, OM3, PM3). The calculations also serve to test the sensitivity of partition coefficients to solute polarizability as well as the interplay of the quantum-mechanical region with the fixed-charge molecular mechanics environment. Our results indicate that QM/MM with both BLYP and OM2 outperforms pure MM. However, this observation is limited to a subset of cases where convergence of the free energy can be achieved.

  13. Effect of Silicon on Activity Coefficients of Platinum in Liquid Fe-Si, With Application to Core Formation

    NASA Technical Reports Server (NTRS)

    Righter, K.; Pando, K.; Danielson, L. R.; Humayun, M.

    2017-01-01

    Earth's core contains approximately 10% of a light element that is likely a combination of S, C, Si, and O, with Si possibly being the most abundant light element. Si dissolved into Fe liquids can have a large effect on the magnitude of the activity coefficient of siderophile elements (SE) in Fe liquids, and thus the partitioning behavior of those elements between core and mantle. The effect of Si can be small such as for Ni and Co, or large such as for Mo, Ge, Sb, As. The effect of Si on many siderophile elements is unknown yet could be an important, and as yet unquantified, influence on the core-mantle partitioning of SE. Here we report new experiments designed to quantify the effect of Si on the partitioning of Pt (with Re and Ru in progress or planned) between metal and silicate melt. The results will be applied to Earth, for which we have excellent constraints on the mantle Pt concentrations.

  14. Determination of Activity Coefficients of di-(2-ethylhexyl) Phosphoric Acid Dimer in Select Organic Solvents Using Vapor Phase Osmometry

    SciTech Connect

    Michael F. Gray; Peter Zalupski; Mikael Nilsson

    2013-08-01

    Effective models for solvent extraction require accurate characterization of the nonideality effects for each component, including the extractants. In this study, the nonideal behavior of the industrial extractant di(2-ethylhexyl) phosphoric acid has been investigated using vapor pressure osmometry (VPO). From the osmometry data, activity coefficients for the HDEHP dimer were obtained based on a formulation of the regular solution theory of Scatchard and Hildebrand, and the Margules two- and three-suffix equations. The results show similarity with a slope-analysis based relation from previous literature, although important differences are highlighted. The work points towards VPO as a useful technique for this type of study, but care must be taken with the choice of standard and method of analysis.

  15. JKTLD: Limb darkening coefficients

    NASA Astrophysics Data System (ADS)

    Southworth, John

    2015-11-01

    JKTLD outputs theoretically-calculated limb darkening (LD) strengths for equations (LD laws) which predict the amount of LD as a function of the part of the star being observed. The coefficients of these laws are obtained by bilinear interpolation (in effective temperature and surface gravity) in published tables of coefficients calculated from stellar model atmospheres by several researchers. Many observations of stars require the strength of limb darkening (LD) to be estimated, which can be done using theoretical models of stellar atmospheres; JKTLD can help in these circumstances.

  16. Calculating the Dose of Subcutaneous Immunoglobulin for Primary Immunodeficiency Disease in Patients Switched From Intravenous to Subcutaneous Immunoglobulin Without the Use of a Dose-Adjustment Coefficient

    PubMed Central

    Fadeyi, Michael; Tran, Tin

    2013-01-01

    Primary immunodeficiency disease (PIDD) is an inherited disorder characterized by an inadequate immune system. The most common type of PIDD is antibody deficiency. Patients with this disorder lack the ability to make functional immunoglobulin G (IgG) and require lifelong IgG replacement therapy to prevent serious bacterial infections. The current standard therapy for PIDD is intravenous immunoglobulin (IVIG) infusions, but IVIG might not be appropriate for all patients. For this reason, subcutaneous immunoglobulin (SCIG) has emerged as an alternative to IVIG. A concern for physicians is the precise SCIG dose that should be prescribed, because there are pharmacokinetic differences between IVIG and SCIG. Manufacturers of SCIG 10% and 20% liquid (immune globulin subcutaneous [human]) recommend a dose-adjustment coefficient (DAC). Both strengths are currently approved by the FDA. This DAC is to be used when patients are switched from IVIG to SCIG. In this article, we propose another dosing method that uses a higher ratio of IVIG to SCIG and an incremental adjustment based on clinical status, body weight, and the presence of concurrent diseases. PMID:24391400

  17. A comparison of simple and realistic eye models for calculation of fluence to dose conversion coefficients in a broad parallel beam incident of protons

    NASA Astrophysics Data System (ADS)

    Sakhaee, Mahmoud; Vejdani-Noghreiyan, Alireza; Ebrahimi-Khankook, Atiyeh

    2015-01-01

    Radiation induced cataract has been demonstrated among people who are exposed to ionizing radiation. To evaluate the deterministic effects of ionizing radiation on the eye lens, several papers dealing with the eye lens dose have been published. ICRP Publication 103 states that the lens of the eye may be more radiosensitive than previously considered. Detailed investigation of the response of the lens showed that there are strong differences in sensitivity to ionizing radiation exposure with respect to cataract induction among the tissues of the lens of the eye. This motivated several groups to look deeper into issue of the dose to a sensitive cell population within the lens, especially for radiations with low energy penetrability that have steep dose gradients inside the lens. Two sophisticated mathematical models of the eye including the inner structure have been designed for the accurate dose estimation in recent years. This study focuses on the calculations of the absorbed doses of different parts of the eye using the stylized models located in UF-ORNL phantom and comparison with the data calculated with the reference computational phantom in a broad parallel beam incident of protons with energies between 20 MeV and 10 GeV. The obtained results indicate that the total lens absorbed doses of reference phantom has good compliance with those of the more sensitive regions of stylized models. However, total eye absorbed dose of these models greatly differ with each other for lower energies.

  18. Calculation of conversion coefficients for air kerma to ambient dose equivalent using transmitted spectra of megavoltage X-rays through concrete.

    PubMed

    Cordeiro, T P V; Silva, A X

    2012-12-01

    With the fast advancement of technology, (60)Co teletherapy units are largely being replaced with medical linear accelerators. In most cases, the linear accelerator tends to be installed in the same room in which the (60)Co teletherapy unit was previously placed. If in-depth structural remodelling is out of the question, high-density concrete is usually used to improve shielding against primary, scatter and leakage radiation originating in the new equipment. This work presents a study based on Monte Carlo simulations of the transmission of some clinical photon spectra (from 6, 10, 15, 18 and 25 MV accelerators) through concrete, considering two different densities. Concrete walls with thickness ranging from 0.70 to 2.0 m were irradiated with 30 cm×30 cm primary beam spectra. The results show that the thickness of the barrier decreases up to ∼65 % when barite (high-density concrete) is used instead of ordinary concrete. The average energies of primary and transmitted beam spectra were also calculated. In addition, conversion coefficients from air kerma to ambient dose equivalent, H*(d)/K(air), and air kerma to effective dose, E/K(air), for photon spectra from the transmitted spectra were calculated and compared. The results suggest that the 10-mm depth is not the best choice to represent the effective dose.

  19. TOSPAC calculations in support of the COVE 2A benchmarking activity; Yucca Mountain Site Characterization Project

    SciTech Connect

    Gauthier, J.H.; Zieman, N.B.; Miller, W.B.

    1991-10-01

    The purpose of the the Code Verification (COVE) 2A benchmarking activity is to assess the numerical accuracy of several computer programs for the Yucca Mountain Site Characterization Project of the Department of Energy. This paper presents a brief description of the computer program TOSPAC and a discussion of the calculational effort and results generated by TOSPAC for the COVE 2A problem set. The calculations were performed twice. The initial calculations provided preliminary results for comparison with the results from other COVE 2A participants. TOSPAC was modified in response to the comparison and the final calculations included a correction and several enhancements to improve efficiency. 8 refs.

  20. The Diet Quality of Competitive Adolescent Male Rugby Union Players with Energy Balance Estimated Using Different Physical Activity Coefficients

    PubMed Central

    Burrows, Tracy; Harries, Simon K.; Williams, Rebecca L.; Lum, Cheryl; Callister, Robin

    2016-01-01

    Objectives: The aims of the current study were to comprehensively assess the dietary intakes and diet quality of a sample of Australian competitive adolescent rugby union players and compare these intakes with National and Sports Dietitians Association (SDA) Recommendations for adolescent athletes. A secondary aim investigated applying different physical activity level (PAL) coefficients to determine total energy expenditure (TEE) in order to more effectively evaluate the adequacy of energy intakes. Design: Cross-sectional. Methods: Anthropometrics and dietary intakes were assessed in 25 competitive adolescent male rugby union players (14 to 18 years old). Diet was assessed using the validated Australian Eating Survey (AES) food frequency questionnaire and diet quality was assessed through the Australian Recommended Food Score. Results: The median dietary intakes of participants met national recommendations for percent energy (% E) from carbohydrate, protein and total fat, but not carbohydrate intake when evaluated as g/day as proposed in SDA guidelines. Median intakes of fibre and micronutrients including calcium and iron also met national recommendations. Overall diet quality was classified as ‘good’ with a median diet quality score of 34 (out of a possible 73); however, there was a lack of variety within key food groups including carbohydrates and proteins. Non-core food consumption exceeded recommended levels at 38% of the daily total energy intake, with substantial contributions from takeaway foods and sweetened beverages. A PAL coefficient of 1.2–1.4 was found to best balance the energy intakes of these players in their pre-season. Conclusions: Adolescent rugby players met the percent energy recommendations for macronutrients and attained an overall ‘good’ diet quality score. However, it was identified that when compared to specific recommendations for athletes, carbohydrate intakes were below recommendations and these players in their pre

  1. Study on anisotropy of effective diffusion coefficient and activation energy for deuterated water in compacted sodium bentonite.

    PubMed

    Suzuki, Satoru; Sato, Haruo; Ishidera, Takamitsu; Fujii, Naoki

    2004-01-01

    To quantify the effects of temperature on the diffusivity of deuterated water (HDO) in compacted sodium bentonite, through-diffusion experiments were conducted at elevated temperatures ranging from 298 to 333 K. Kunipia F (Na-montmorillonite content>98 wt.%; Kunimine Industries) was compacted to a dry density of 0.9 or 1.35 Mg/m(3). As montmorillonite particles were oriented perpendicular to the direction of compaction, the anisotropy of diffusivity was investigated both parallel and normal to the preferred orientation of the montmorillonite. The effective diffusion coefficient D(e) of HDO was larger when the diffusional direction was parallel as opposed to normal to the preferred orientation for both dry densities. The magnitude of D(e) and the anisotropy for HDO were in good accordance with previously reported results for tritiated water at room temperature. Activation energies of D(e) were isotropic and increased with increasing dry density over the range of 19-25 kJ/mol. This relationship was considered to be due to both pore structure development and the high activation energy of water near the montmorillonite surface.

  2. Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phophonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography

    SciTech Connect

    Revelli, Anne-Laure; Sprunger, Laura; Gibbs, Jennifer; Acree, William; Baker, Gary A; Mutelet, Fabrice

    2009-01-01

    Activity coefficients at infinite dilution of organic compounds in the ionic liquid (IL) trihexyl(tetradecyl) phosphonium bis(trifluoromethylsulfonyl)imide were determined using inverse gas chromatography at three temperatures, T ) (302.45, 322.35, and 342.45) K. Linear free energy relationship (LFER) correlations have been obtained for describing the gas-to-IL and water-to-IL partition coefficients.

  3. Decreased-activity mutants of phosphoglucose isomerase in the cytosol and chloroplast of Clarkia xantiana. Impact on mass-action ratios and fluxes to sucrose and starch, and estimation of Flux Control Coefficients and Elasticity Coefficients.

    PubMed Central

    Kruckeberg, A L; Neuhaus, H E; Feil, R; Gottlieb, L D; Stitt, M

    1989-01-01

    1. Subcellular-compartment-specific decreased-activity mutants of phosphoglucose isomerase in Clarkia xantiana were used to analyse the control of sucrose and starch synthesis during photosynthesis. Mutants were available in which the plastid phosphoglucose isomerase complement is decreased to 75% or 50% of the wild-type level, and the cytosol complement to 64%, 36% or 18% of the wild-type level. 2. The effects on the [product]/[substrate] ratio and on fluxes to sucrose or starch and the rate of photosynthesis were studied with the use of saturating or limiting light intensity to impose a high or low flux through these pathways. 3. Removal of a small fraction of either phosphoglucose isomerase leads to a significant shift of the [product]/[substrate] ratio away, from equilibrium. We conclude that there is no 'excess' of enzyme over that needed to maintain its reactants reasonably close to equilibrium. 4. Decreased phosphoglucose isomerase activity can also alter the fluxes to starch or sucrose. However, the effect on flux does not correlate with the extent of disequilibrium, and also varies depending on the subcellular compartment and on the conditions. 5. The results were used to estimate Flux Control Coefficients for the chloroplast and cytosolic phosphoglucose isomerases. The chloroplast isoenzyme exerts control on the rate of starch synthesis and on photosynthesis in saturating light intensity and CO2, but not at low light intensity. The cytosolic enzyme only exerts significant control when its complement is decreased 3-5-fold, and differs from the plastid isoenzyme in exerting more control in low light intensity. It has a positive Control Coefficient for sucrose synthesis, and a negative Control Coefficient for starch synthesis. 6. The Elasticity Coefficients in vivo of the cytosolic phosphoglucose isomerase were estimated to lie between 5 and 8 in the wild-type. They decrease in mutants with a lowered complement of cytosolic phosphoglucose isomerase. 7. The

  4. The Activation Energy Of Ignition Calculation For Materials Based On Plastics

    NASA Astrophysics Data System (ADS)

    Rantuch, Peter; Wachter, Igor; Martinka, Jozef; Kuracina, Marcel

    2015-06-01

    This article deals with the activation energy of ignition calculation of plastics. Two types of polyamide 6 and one type of polypropylene and polyurethane were selected as samples. The samples were tested under isothermal conditions at several temperatures while times to ignition were observed. From the obtained data, activation energy relating to the moment of ignition was calculated for each plastics. The values for individual plastics were different. The highest activation energies (129.5 kJ.mol-1 and 106.2 kJ.mol-1) were achieved by polyamides 6, while the lowest was determined for a sample of polyurethane.

  5. The fast neutron fluence and the activation detector activity calculations using the effective source method and the adjoint function

    SciTech Connect

    Hep, J.; Konecna, A.; Krysl, V.; Smutny, V.

    2011-07-01

    This paper describes the application of effective source in forward calculations and the adjoint method to the solution of fast neutron fluence and activation detector activities in the reactor pressure vessel (RPV) and RPV cavity of a VVER-440 reactor. Its objective is the demonstration of both methods on a practical task. The effective source method applies the Boltzmann transport operator to time integrated source data in order to obtain neutron fluence and detector activities. By weighting the source data by time dependent decay of the detector activity, the result of the calculation is the detector activity. Alternatively, if the weighting is uniform with respect to time, the result is the fluence. The approach works because of the inherent linearity of radiation transport in non-multiplying time-invariant media. Integrated in this way, the source data are referred to as the effective source. The effective source in the forward calculations method thereby enables the analyst to replace numerous intensive transport calculations with a single transport calculation in which the time dependence and magnitude of the source are correctly represented. In this work, the effective source method has been expanded slightly in the following way: neutron source data were performed with few group method calculation using the active core calculation code MOBY-DICK. The follow-up neutron transport calculation was performed using the neutron transport code TORT to perform multigroup calculations. For comparison, an alternative method of calculation has been used based upon adjoint functions of the Boltzmann transport equation. Calculation of the three-dimensional (3-D) adjoint function for each required computational outcome has been obtained using the deterministic code TORT and the cross section library BGL440. Adjoint functions appropriate to the required fast neutron flux density and neutron reaction rates have been calculated for several significant points within the RPV

  6. New limb-darkening coefficients for PHOENIX/1D model atmospheres. I. Calculations for 1500 K ≤ Teff ≤ 4800 K Kepler, CoRot, Spitzer, uvby, UBVRIJHK, Sloan, and 2MASS photometric systems

    NASA Astrophysics Data System (ADS)

    Claret, A.; Hauschildt, P. H.; Witte, S.

    2012-10-01

    Aims: The knowledge of how the specific intensity is distributed over the stellar disk is crucial for interpreting the light curves of extrasolar transiting planets, double-lined eclipsing binaries, and other astrophysical phenomena. To provide theoretical inputs for light curve modelling codes, we present new calculations of limb-darkening coefficients for the spherically symmetric phoenix models. Methods: The limb-darkening coefficients were computed by covering the transmission curves of Kepler, CoRoT, and Spitzer space missions, as well as the passbands of the Strömgren, Johnson-Cousins, Sloan, and 2MASS. These computations adopted the least-square method. In addition, we also calculated the linear and bi-parametric approximations by adopting the flux conservation method as an additional tool for estimating the theoretical error bars in the limb-darkening coefficients. Results: Six laws were used to describe the specific intensity distribution: linear, quadratic, square root, logarithmic, exponential, and a more general one with 4 terms. The computations are presented for the solar chemical composition, with log g varying between 2.5 and 5.5 and effective temperatures between 1500-4800 K. The adopted microturbulent velocity and the mixing-length parameters are 2.0 km s-1 and 2.0, respectively. Tables 2-25 are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/546/A14

  7. Radioactivity of Potassium Solutions: A Comparison of Calculated Activity to Measured Activity from Gross Beta Counting and Gamma Spectroscopy

    SciTech Connect

    Gaylord, R F

    2005-07-26

    In order to determine if the measured beta activity for a solution containing potassium was exactly as predicted, particularly since the CES gas counter is not calibrated specifically with K-40, an experiment was conducted to compare measured activities from two radioanalytical methods (gamma spectroscopy and gas proportional counting) to calculated activities across a range of potassium concentrations. Potassium, being ubiquitous and naturally radioactive, is a well-known and common interference in gross beta counting methods. By measuring the observed beta activity due to K-40 in potassium-containing solutions across a wide range of concentrations, it was found that the observed beta activity agrees well with the beta activity calculated from the potassium concentration measured by standard inorganic analytical techniques, such as ICP-OES, and that using the measured potassium concentration to calculate the expected beta activity, and comparing this to the observed beta activity to determine if potassium can account for all the observed activity in a sample, is a valid technique. It was also observed that gamma spectroscopy is not an effective means of measuring K-40 activity below approximately 700 pCi/L, which corresponds to a solution with approximately 833 mg/L total potassium. Gas proportional counting for gross beta activity has a much lower detection limit, typically 20-50 picoCi/L for a liquid low in total dissolved solids, which corresponds to a potassium concentration of approximately 30-70 ppm K.

  8. Integral Equation Calculation of Solvent Activation Free Energies for Electron and Proton Transfer Reactions

    DTIC Science & Technology

    1993-11-04

    6. AUTHOR(S) P.P. Schmidt Indrani Bhattacharya- Kodali and Gregory Voth 7. PERFORMING ORGANIZATION NAME(S) AND AODRESS(ES) 8. PERIORMING ORGANIZATION...13. ABSTRACT (Maimum 200 words) The extended reference interaction site method (RISM) integral equation theory is applied to calculate the solvent...Integral Equation Calculation of Solvent Activation Free Energies for Electron and Proton Transfer Reactions Indrani Bhattacharya- Kodali and Gregory A. Voth

  9. Symmetry adapted cluster-configuration interaction calculation of the photoelectron spectra of famous biological active steroids

    NASA Astrophysics Data System (ADS)

    Abyar, Fatemeh; Farrokhpour, Hossein

    2014-11-01

    The photoelectron spectra of some famous steroids, important in biology, were calculated in the gas phase. The selected steroids were 5α-androstane-3,11,17-trione, 4-androstane-3,11,17-trione, cortisol, cortisone, corticosterone, dexamethasone, estradiol and cholesterol. The calculations were performed employing symmetry-adapted cluster/configuration interaction (SAC-CI) method using the 6-311++G(2df,pd) basis set. The population ratios of conformers of each steroid were calculated and used for simulating the photoelectron spectrum of steroid. It was found that more than one conformer contribute to the photoelectron spectra of some steroids. To confirm the calculated photoelectron spectra, they compared with their corresponding experimental spectra. There were no experimental gas phase Hesbnd I photoelectron spectra for some of the steroids of this work in the literature and their calculated spectra can show a part of intrinsic characteristics of this molecules in the gas phase. The canonical molecular orbitals involved in the ionization of each steroid were calculated at the HF/6-311++g(d,p) level of theory. The spectral bands of each steroid were assigned by natural bonding orbital (NBO) calculations. Knowing the electronic structures of steroids helps us to understand their biological activities and find which sites of steroid become active when a modification is performing under a biological pathway.

  10. On the calculation of activity concentrations and nuclide ratios from measurements of atmospheric radioactivity.

    PubMed

    Axelsson, A; Ringbom, A

    2014-09-01

    Motivated by the need for consistent use of concepts central to the reporting of results from measurements of atmospheric radioactivity, we discuss some properties of the methods commonly used. Different expressions for decay correction of the activity concentration for parent-daughter decay pairs are presented, and it is suggested that this correction should be performed assuming parent-daughter ingrowth in the sample during the entire measurement process. We note that, as has already been suggested by others, activities rather than activity concentrations should be used when nuclide ratios are calculated. In addition, expressions that can be used to transform activity concentrations to activity ratios are presented. Finally we note that statistical uncertainties for nuclide ratios can be properly calculated using the exact solution to the problem of confidence intervals for a ratio of two jointly normally distributed variables, the so-called Fieller׳s theorem.

  11. Une méthode de calcul des coefficients de réflexion et de transmission d'une houle bidimensionnelle en milieu confinéA new method for the calculation of transmission and reflection coefficients for water waves in a small basin

    NASA Astrophysics Data System (ADS)

    Duclos, Gaëlle; Clément, Alain H.

    2003-03-01

    This paper presents a method to estimate reflected and transmitted wave amplitude spectra in a bounded domain such as a wave tank, when available data signals must be shortened due to interferences and wall effects. This paper extends the well known Goda and Suzuki two-probe method to three probes. The paper also suggests solutions to compute reliable transmission and reflection coefficients in spite of problems linked to higher harmonics and to the interference between different wave trains propagating in the tank. To cite this article: G. Duclos, A.H. Clément, C. R. Mecanique 331 (2003).

  12. 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.

    PubMed

    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.

  13. Linear solvation energy relationship of the limiting partition coefficient of organic solutes between water and activated carbon

    USGS Publications Warehouse

    Luehrs, Dean C.; Hickey, James P.; Nilsen, Peter E.; Godbole, K.A.; Rogers, Tony N.

    1995-01-01

    A linear solvation energy relationship has been found for 353 values of the limiting adsorption coefficients of diverse chemicals:  log K = −0.37 + 0.0341Vi − 1.07β + D + 0.65P with R = 0.951, s = 0.51, n = 353, and F = 818.0, where Vi is the intrinsic molar volume; β is a measure of the hydrogen bond acceptor strength of the solute; D is an index parameter for the research group which includes the effects of the different types of carbon used, the temperature, and the length of time allowed for the adsorption equilibrium to be established; and P is an index parameter for the flatness of the molecule. P is defined to be unity if there is an aromatic system in the molecule or if there is a double bond or series of conjugated double bonds with no more that one non-hydrogen atom beyond the double bond and zero otherwise. A slightly better fit is obtained if the two-thirds power of Vi is used as a measure of the surface area in place of the volume term:  log K = −1.75 + 0.227V2/3 − 1.10β + D + 0.60P with R = 0.954, s = 0.49, n = 353, and F = 895.39. This is the first quantitative measure of the effect of the shape of the molecule on its tendency to be adsorbed on activated carbon.

  14. Activation calculations for trapped protons below 200 MeV: Appendix

    NASA Technical Reports Server (NTRS)

    Laird, C. E.

    1991-01-01

    Tables are given displaying of the results of the activation calculations of metal samples and other material aboard the Long Duration Exposure Facility-1 (LDEF-1) and Spacelab-2 with the computer program, PTRAP4. The computer printouts give the reaction, the reactant product, the proton reaction cross sections as a function of the energy of the incident protons, and the activation as a function of distance into the sample from the exposed surface.

  15. Operational Control Procedures for the Activated Sludge Process, Part III-A: Calculation Procedures.

    ERIC Educational Resources Information Center

    West, Alfred W.

    This is the second in a series of documents developed by the National Training and Operational Technology Center describing operational control procedures for the activated sludge process used in wastewater treatment. This document deals exclusively with the calculation procedures, including simplified mixing formulas, aeration tank…

  16. Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H{sub 2}) → HX + H(X = C({sup 1}D), S({sup 1}D))

    SciTech Connect

    Suleimanov, Yury V.; Kong, Wendi J.; Green, William H.; Guo, Hua

    2014-12-28

    Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700 (2014)], we extend it to two other prototypical insertion reactions with much less exothermicity (near thermoneutral), namely, X + H{sub 2} → HX + H where X = C({sup 1}D), S({sup 1}D), in order to assess the accuracy of this method for calculating thermal rate coefficients for this class of reactions. For both chemical reactions, RPMD displays remarkable accuracy and agreement with the previous quantum dynamic results that make it encouraging for the future application of the RPMD to other barrier-less, complex-forming reactions involving polyatomic reactants with any exothermicity.

  17. Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).

    PubMed

    Suleimanov, Yury V; Kong, Wendi J; Guo, Hua; Green, William H

    2014-12-28

    Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700 (2014)], we extend it to two other prototypical insertion reactions with much less exothermicity (near thermoneutral), namely, X + H2 → HX + H where X = C((1)D), S((1)D), in order to assess the accuracy of this method for calculating thermal rate coefficients for this class of reactions. For both chemical reactions, RPMD displays remarkable accuracy and agreement with the previous quantum dynamic results that make it encouraging for the future application of the RPMD to other barrier-less, complex-forming reactions involving polyatomic reactants with any exothermicity.

  18. Personal dose-equivalent conversion coefficients for 1252 radionuclides.

    PubMed

    Otto, Thomas

    2016-01-01

    Dose conversion coefficients for radionuclides are useful for routine calculations in radiation protection in industry, medicine and research. They give a simple and often sufficient estimate of dose rates during production, handling and storage of radionuclide sources, based solely on the source's activity. The latest compilation of such conversion coefficients dates from 20 y ago, based on nuclear decay data published 30 y ago. The present publication provides radionuclide-specific conversion coefficients to personal dose based on the most recent evaluations of nuclear decay data for 1252 radionuclides and fluence-to-dose-equivalent conversion coefficients for monoenergetic radiations. It contains previously unknown conversion coefficients for >400 nuclides and corrects those conversion coefficients that were based on erroneous decay schemes. For the first time, estimates for the protection quantity Hp(3) are included.

  19. Nanoscale Properties and Stability Simulations of Alkali Activated Cement Phases from First Principle Calculations

    NASA Astrophysics Data System (ADS)

    Ozcelik, Ongun; White, Claire

    Using first principle density functional calculations, we present the nanoscale properties of interactions, local bonds, charge distributions, mechanical properties and strength of alkali activated cement phases which are the most promising alternative to the ordinary Portland cement with a much lower cost to the environment. We present results on the stability and long term durability of various alkali activated cement structures, effects of external alkali agents on their properties and ways of utilizing them for further applications. We compare the calculated properties of alkali activated cement with those of ordinary Portland cement and contribute to the formation of long term durability data of these phases. Comparison with X-ray and neutron scattering experiment results are also provided via pair distribution functions extracted from simulation results.

  20. Calculation of optical second-harmonic susceptibilities and optical activity for crystals

    SciTech Connect

    Levine, Z.H.

    1994-12-31

    A new generation of nearly first-principles calculations predicts both the linear and second-harmonic susceptibilities for a variety of insulating crystals, including GaAs, GaP, AlAs, AlP, Se, {alpha}-quartz, and c-urea. The results are typically in agreement with experimental measurements. The calculations have been extended to optical activity, with somewhat less success to date. The theory, based on a simple self-energy correction to the local density approximation, and results are reviewed herein.

  1. Spatial variations in the chlorophyll-specific absorption coefficients of phytoplankton and photosynthetically active pigments in the equatorial Pacific

    NASA Astrophysics Data System (ADS)

    Allali, Karima; Bricaud, Annick; Claustre, Hervé

    1997-01-01

    Chlorophyll-specific absorption coefficients of particles, a*p(λ), and of phytoplankton, a*ph(λ), were determined using the glass-fiber filter technique along 150°W in the equatorial Pacific (13°S-1°N). A site-specific algorithm for correcting the path length amplification effect was derived from field measurements. Then a decomposition technique using the high-performance liquid chromatography pigment information and taking into account the package effect was used to partition a*ph into the contributions of photosynthetic pigments (a*ps) and nonphotosynthetic pigments (a*nps). Both a*ph and a*nps values were observed to decrease from the oligotrophic waters of the subequatorial area (13°-1°S) to the mesotrophic waters of the equatorial area (1°S-1°N) and from the surface to deep waters. The a*ph variations were primarily, but not exclusively, caused by changes in the concentrations of nonphotosynthetic pigments. The level of pigment packaging was also variable both horizontally and vertically, as a result of changes in populations and photoacclimation. In comparison with a*ph, a*ps exhibited a reduced range of variation with depth and along the latitudinal gradient. The variations in a*ps originating from the package effect were partly compensated by variations in the concentrations of photosynthetic pigments. We extended this analysis to include data collected in other areas with different trophic states. The a*ps values varied over a factor of 4 at 440 nm, instead of 8 for a*ph, for chlorophyll a concentrations covering 2 orders of magnitude (0.02-2 mg m-3). In agreement with a previous study performed off California with a different method [Sosik and Mitchell, 1995], we conclude that a*ps is less dependent on environmental parameters than a*ph. In addition, our results provide evidence that the variability in a*ps cannot be neglected. The use of a*ps instead of a*ph in light-photosynthesis models (in conjunction with a quantum yield for carbon fixation

  2. 3D neutronic calculations: CAD-MCNP methodology applied to vessel activation in KOYO-F

    NASA Astrophysics Data System (ADS)

    Herreras, Y.; Lafuente, A.; Sordo, F.; Cabellos, O.; Perlado, J. M.

    2008-05-01

    This paper presents a methodology for 3D neutronic calculations suitable for complex and extensive geometries. The geometry of the system design is first fully modelled with a CAD program, and subsequently processed through a MCNP-CAD interface in order to generate an MCNP geometry file. Neutronic irradiation results are finally achieved running the MCNPX program, where the geometry input card used is directly the MCNP-CAD interface output. This methodology enables accurate neutronic calculations for complex geometries characterised by high detail levels. This procedure will be applied to the Fast Ignition Fusion Reactor KOYO-F to determine first neutron fluxes calculations along the blanket as well as the material activation in the reduced martensitic 9Cr-1Mo steel vessel.

  3. Optical activity of membrane suspensions: calculation of artifacts by Mie scattering theory.

    PubMed

    Gordon, D J; Holzwarth, G

    1971-10-01

    The circular dichroism, optical rotatory dispersion, and optical density of a suspension of erythrocyte ghosts are calculated from the measured optical properties of solubilized ghosts by classical general scattering theory (Mie theory). The ghost is represented by a solvent-filled spherical shell 7 nm (70 A) thick and 3.5 mum in radius. The 3- to 5-nm red shifts and unusual band shapes observed in the circular dichroism and optical rotary dispersion of suspensions of the intact ghosts, but not in the solubilized membranes, are reproduced by these calculations. Both differential absorption and differential scattering of left-and right-circularly polarized light contribute significantly to the calculated circular dichroism spectra. The artifacts of small membrane vesicles are shown to be less than those of intact ghosts. It is concluded that the characteristic anomalies in the optical activity of membrane suspensions are artifactual.

  4. Activation energetics of actinide diffusion in UO2 from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Wang, Jianwei; Becker, Udo

    2013-02-01

    Diffusion of actinides in uranium dioxide plays an important role in determining thermodynamic and mechanic properties of the material. Activation energies of Th, U, Np, and Pu diffusion in uranium dioxide were systematically studied using first-principles calculations. The generalized gradient approximation and projector-augmented wave methods with on-site Coulomb repulsive interaction were applied within Density Functional Theory and Plane Wave framework. Two diffusion paths, one along the lattice <1 1 0> direction and the other along the lattice <1 0 0> direction, were examined in the face-centered cubic UO2 structure. The results show that the <1 1 0> path has lower migration energy than the <1 0 0> path. Under the assumption of a vacancy-assisted jump diffusion mechanism, the major contribution to the activation energy is the migration energy, followed by the vacancy formation energy and vacancy binding energy, where the last has the lowest contribution. However, differences in the activation energies among different actinides stem from both the migration and vacancy binding energies, both of which decrease with atomic number. While discrepancies between the absolute values of the calculated and experimentally observed activation energies remain, this study shows a correlation between activation energy and atomic number and an asymptotic relation between activation energy and ionic radius of the actinides. The present study suggests that the migration of the actinides through the uranium dioxide lattice is closely correlated to the number of 5f electrons and the size of the diffusing atoms.

  5. An evidence of trap activation for positive temperature coefficient of resistivity in BaTiO3 ceramics with substitutional Nb and Mn as impurities

    NASA Astrophysics Data System (ADS)

    Miki, Toshikatsu; Fujimoto, Akira; Jida, Shin'suke

    1998-02-01

    The mechanism of the electrical resistivity increase above the Curie temperature TC [so-called positive temperature coefficient of resistivity (PTCR) effect] in BaTi1-x-yNbxMnyO3 ceramics is studied with the temperature-dependent resistivity and electron paramagnetic resonance (EPR) data and the calculated energy levels of various Mn-associated centers. The activation energy of trapped electrons at grain boundary interface states is deduced from the resistivity data. The deduced value is found to be nearly equal to the activation energy of Mn2+ and/or singlet EPR signals. This indicates that the EPR signals arising at the cubic phase are due to trapped-electron centers at grain boundaries, and that the centers responsible for the EPR signals contribute to the rise of grain boundary barrier above TC. The PTCR mechanism is separately discussed for mode I of abrupt resistivity jump at TC and mode II of moderate resistivity increase at higher temperatures. From the analyses of resistivity and EPR data, we found that mode II PTCR is well explained by the Heywang model, but mode I PTCR is hardly explained only by the effect of spontaneous polarization proposed by Jonker. Defect models of Mn-VO, Mn-VO-Mn, and Mn-O-Nb-VO type are proposed for Mn associated centers and VBa-VO or VO-VTi-VO type for cation-vacancy-associated centers, taking the local electroneutrality requirement for stable defects and the electronic energy change of substitutional Mn by phase transitions into account. Changes of the electronic energy levels of such defects by phase transitions successfully explain not only the PTCR and EPR data but also the degraded PTCR by incomplete or overabundant oxidation. A part of the Mn-VO centers formed at low Mn contents release electrons at the tetragonal phase forming Mn3+-VO with an effective charge of +1 to act as a charge compensator for negatively charged acceptors at the grain boundary, but the Mn-VO centers hardly act as acceptor-type electron

  6. A Digital Program for Calculating the Interaction Between Flexible Structures, Unsteady Aerodynamics and Active Controls

    NASA Technical Reports Server (NTRS)

    Peele, E. L.; Adams, W. M., Jr.

    1979-01-01

    A computer program, ISAC, is described which calculates the stability and response of a flexible airplane equipped with active controls. The equations of motion relative to a fixed inertial coordinate system are formulated in terms of the airplane's rigid body motion and its unrestrained normal vibration modes. Unsteady aerodynamic forces are derived from a doublet lattice lifting surface theory. The theoretical basis for the program is briefly explained together with a description of input data and output results.

  7. Application of ab-initio calculations to modeling of nanoscale diffusion and activation in silicon

    NASA Astrophysics Data System (ADS)

    Diebel, Milan

    As ULSI devices enter the nanoscale, ultra-shallow and highly electrically active junctions become necessary. New materials and 3D device structures as well as new process technologies are under exploration to meet the requirements of future devices. A detailed understanding of the atomistic mechanisms of point-defect/dopant interactions which govern diffusion and activation behavior is required to overcome the challenges in building these devices. This dissertation describes how ab-initio calculations can be used to develop physical models of diffusion and activation in silicon. A hierarchy of approaches (ab-initio, kinetic lattice Monte Carlo, continuum) is used to bridge the gaps in time scale and system size between atomistic calculations and nanoscale devices. This modeling approach is demonstrated by investigating two very different challenges in process technology: F co-implantation and stress effects on dopant diffusion/activation. In the first application, ab-initio calculations are used to understand anomalous F diffusion behavior. A set of strongly bound fluorine vacancy complexes (FnVm ) were found. The decoration of vacancies/dangling silicon bonds by fluorine leads to fluorine accumulating in vacancy rich regions, which explains the fluorine redistribution behavior reported experimentally. The revealed interactions of F with point-defects explain the benefits of F co-implantation for B and P activation and diffusion. Based on the insight gained, a simplified F diffusion model at the continuum level (50--100 nm scale) is extracted that accounts for co-implantation effects on B and P for various implant energies and doses. The second application addresses the effect of stress on point-defect/dopant equilibrium concentration, diffusion, and activation. A methodology is developed to extract detailed stress effects from ab-initio calculations. The approach is used to extract induced strains and elasticity tensors for various defects and impurities in order

  8. Calculation of activation energies for hydrogen-atom abstractions by radicals containing carbon triple bonds

    NASA Technical Reports Server (NTRS)

    Brown, R. L.; Laufer, A. H.

    1981-01-01

    Activation energies are calculated by the bond-energy-bond-order (BEBO) and the bond-strength-bond-length (BSBL) methods for the reactions of C2H radicals with H2, CH4, and C2H6 and for the reactions of CN radicals with H2 and CH4. The BSBL technique accurately predicts the activation energies for these reactions while the BEBO method yields energies averaging 9 kcal higher than those observed. A possible reason for the disagreement is considered.

  9. Oxygen exchange at gas/oxide interfaces: how the apparent activation energy of the surface exchange coefficient depends on the kinetic regime.

    PubMed

    Fielitz, Peter; Borchardt, Günter

    2016-08-10

    In the dedicated literature the oxygen surface exchange coefficient KO and the equilibrium oxygen exchange rate [Fraktur R] are considered to be directly proportional to each other regardless of the experimental circumstances. Recent experimental observations, however, contradict the consequences of this assumption. Most surprising is the finding that the apparent activation energy of KO depends dramatically on the kinetic regime in which it has been determined, i.e. surface exchange controlled vs. mixed or diffusion controlled. This work demonstrates how the diffusion boundary condition at the gas/solid interface inevitably entails a correlation between the oxygen surface exchange coefficient KO and the oxygen self-diffusion coefficient DO in the bulk ("on top" of the correlation between KO and [Fraktur R] for the pure surface exchange regime). The model can thus quantitatively explain the range of apparent activation energies measured in the different regimes: in the surface exchange regime the apparent activation energy only contains the contribution of the equilibrium exchange rate, whereas in the mixed or in the diffusion controlled regime the contribution of the oxygen self-diffusivity has also to be taken into account, which may yield significantly higher apparent activation energies and simultaneously quantifies the correlation KO ∝ DO(1/2) observed for a large number of oxides in the mixed or diffusion controlled regime, respectively.

  10. Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina

    NASA Astrophysics Data System (ADS)

    Lei, Yinkai; Gong, Yu; Duan, Zhiyao; Wang, Guofeng

    2013-06-01

    To acquire knowledge on the lattice and grain boundary diffusion processes in alumina, we have determined the activation energies of elementary O and Al diffusive jumps in the bulk crystal, Σ3(0001) grain boundaries, and Σ3(101¯0) grain boundaries of α-Al2O3 using the first-principles density functional theory method. Specifically, we calculated the activation energies for four elementary jumps of both O and Al lattice diffusion in alumina. It was predicted that the activation energy of O lattice diffusion varied from 3.58 to 5.03 eV, while the activation energy of Al lattice diffusion ranged from 1.80 to 3.17 eV. As compared with experimental measurements, the theoretical predictions of the activation energy for lattice diffusion were lower and thus implied that there might be other high-energy diffusive jumps in the experimental alumina samples. Moreover, our results suggested that the Al lattice diffusion was faster than the O lattice diffusion in alumina, in agreement with experiment observations. Furthermore, it was found from our calculations for α-Al2O3 that the activation energies of O and Al grain boundary diffusion in the high-energy Σ3(0001) grain boundaries were significantly lower than those of the lattice diffusion. In contrast, the activation energies of O and Al grain boundary diffusion in the low-energy Σ3(101¯0) grain boundaries could be even higher than those of the lattice diffusion.

  11. Calculations of axisymmetric stability of tokamak plasmas with active and passive feedback

    SciTech Connect

    Ward, D.J.; Jardin, S.C.; Cheng, C.Z.

    1991-07-01

    A new linear MHD stability code, NOVA-W, has been developed in order to study feedback stabilization of the axisymmetric mode in deformable tokamak plasmas. The NOVA-W code is a modification of the non-variational MHD stability code NOVA that includes the effects of resistive passive conductors and active feedback circuits. The vacuum calculation has been reformulated in terms of the perturbed poloidal flux to allow the inclusion of perturbed toroidal currents outside the plasma. The boundary condition at the plasma-vacuum interface relates the instability displacement to the perturbed poloidal flux. This allows a solution of the linear MHD stability equations with the feedback effects included. The passive stability predictions of the code have been tested both against a simplified analytic model and against a different numerical calculation for a realistic tokamak configuration. The comparisons demonstrate the accuracy of the NOVA-W results. Active feedback calculations are performed for the CIT tokamak design demonstrating the effect of varying the position of the flux loops that provide the measurements of vertical displacement. The results compare well with those computed earlier using a less efficient nonlinear code. 37 refs., 13 figs.

  12. Degeneracies when T=0 two body interaction matrix elements are set equal to zero: Talmi's method of calculating coefficients of fractional parentage to states forbidden by the Pauli principle

    NASA Astrophysics Data System (ADS)

    Robinson, Shadow J. Q.; Zamick, Larry

    2001-11-01

    In a previous work [S.J.Q. Robinson and Larry Zamick, Phys. Rev. C 63, 064416 (2001)] we studied the effects of setting all two body T=0 matrix elements to zero in shell model calculations for 43Ti (43Sc) and 44Ti. The results for 44Ti were surprisingly good despite the severity of this approximation. In single-j shell calculations (fn7/2) degeneracies arose between the T=12 I=(12)-1 and (132)-1 states in 43Sc as well as the T=12 I=(132)-2, (172)-1, and (192)-1 in 43Sc. For 44Ti the T=0 states 3+2, 7+2, 9+1, and 10+1 are degenerate as are the 10+2 and 12+1 states. The degeneracies can be explained by certain 6j symbols and 9j symbols either vanishing or being equal as indeed they are. Previously we used Regge symmetries of 6j symbols to explain the vanishing 6j and 9j symbols. In this work a simpler, more physical method is used. This is Talmi's method of calculating coefficients of fractional parentage (cfp) for identical particles to states which are forbidden by the Pauli principle. This is done for both the one particle cfp to handle 6j symbols and the two particle cfp for the 9j symbols. From this we learn that the common thread for the angular momenta I for which the above degeneracies occur is that these angular momenta cannot exist in the calcium isotopes in the f7/2 shell. There are no T=32 f37/2 states with angular momenta 12, 132, 172, and 192. In the same vein there are no T=2 f47/2 states with angular momenta 3, 7, 9, 10, or 12. For these angular momenta, all the states can be classified by the dual quantum numbers (Jπ,Jν).

  13. QM/MM calculations of kinetic isotope effects in the chorismate mutase active site.

    PubMed

    Martí, Sergio; Moliner, Vincent; Tuñón, Iñaki; Williams, Ian H

    2003-02-07

    Kinetic isotope effects have been computed for the Claisen rearrangement of chorismate to prephenate in aqueous solution and in the active site of chorismate mutase from B. subtilus. These included primary 13C and 18O and secondary 3H effects for substitutions at the bond-making and bond-breaking positions. The initial structures of the putative stationary points on the potential energy surface, required for the calculations of isotope effects using the CAMVIB/CAMISO programs, have been selected from hybrid QM/MM molecular dynamical simulations using the DYNAMO program. Refinement of the reactant complex and transition-state structures has been carried out by means of AM1/CHARMM24/TIP3P calculations using the GRACE program, with full gradient relaxation of the position of > 5200 atoms for the enzymic simulations, and with a box containing 711 water molecules for the corresponding reaction in aqueous solution. Comparison of these results, and of gas phase calculations, with experimental data has shown that the chemical rearrangement is largely rate-determining for the enzyme mechanism. Inclusion of the chorismate conformational pre-equilibrium step in the modelled kinetic scheme leads to better agreement between recent experimental data and theoretical predictions. These results provide new information on an important enzymatic transformation, and the key factors responsible for the kinetics of its molecular mechanism are clarified. Treatment of the enzyme and/or solvent environment by means of a large and flexible model is absolutely essential for prediction of kinetic isotope effects.

  14. Calculation of a mirror asymmetric effect in electron scattering from chiral targets. [in optically active medium

    NASA Technical Reports Server (NTRS)

    Rich, A.; Van House, J.; Hegstrom, R. A.

    1982-01-01

    A dynamical calculation is presented of the helicity induced in an initially unpolarized electron beam after elastic scattering from an optically active medium, a process analogous to the circular polarization induced in unpolarized light following Rayleigh scattering from chiral targets. The calculation is based on the bound helical electron model of a chiral molecule, according to which the major contribution to the helicity is provided by the perturbation of the electron bound state by the spin-orbit interaction of the bound electrons moving in the electric field of the molecular core. The net helicity acquired is found to depend directly on a molecular asymmetry factor and the square of the atomic number of the heaviest atom in an asymmetric environment. For the case of carbon, the induced helicity is on the order of 0.00001, which would account for its lack of observation in a recent experiment. Results may have implications for the origin of optical activity in biological molecules by the differential ionization of D and L isomers by beta-decay electrons.

  15. CALCULATING ENERGY STORAGE DUE TO TOPOLOGICAL CHANGES IN EMERGING ACTIVE REGION NOAA AR 11112

    SciTech Connect

    Tarr, Lucas; Longcope, Dana

    2012-04-10

    The minimum current corona model provides a way to estimate stored coronal energy using the number of field lines connecting regions of positive and negative photospheric flux. This information is quantified by the net flux connecting pairs of opposing regions in a connectivity matrix. Changes in the coronal magnetic field, due to processes such as magnetic reconnection, manifest themselves as changes in the connectivity matrix. However, the connectivity matrix will also change when flux sources emerge or submerge through the photosphere, as often happens in active regions. We have developed an algorithm to estimate the changes in flux due to emergence and submergence of magnetic flux sources. These estimated changes must be accounted for in order to quantify storage and release of magnetic energy in the corona. To perform this calculation over extended periods of time, we must additionally have a consistently labeled connectivity matrix over the entire observational time span. We have therefore developed an automated tracking algorithm to generate a consistent connectivity matrix as the photospheric source regions evolve over time. We have applied this method to NOAA Active Region 11112, which underwent a GOES M2.9 class flare around 19:00 on 2010 October 16th, and calculated a lower bound on the free magnetic energy buildup of {approx}8.25 Multiplication-Sign 10{sup 30} erg over 3 days.

  16. Second virial coefficients for chain molecules

    SciTech Connect

    Bokis, C.P.; Donohue, M.D. . Dept. of Chemical Engineering); Hall, C.K. . Dept. of Chemical Engineering)

    1994-01-01

    The importance of having accurate second virial coefficients in phase equilibrium calculations, especially for the calculation of dew points, is discussed. The square-well potentials results in a simple but inaccurate equation for the second virial coefficient for small, spherical molecules such as argon. Here, the authors present a new equation for the second virial coefficient of both spherical molecules and chain molecules which is written in a form similar to that for the square-well potential. This new equation is accurate in comparison to Monte Carlo simulation data on second virial coefficients for square-well chain molecules and with second virial coefficients obtained from experiments on n-alkanes.

  17. Measurement of gas/water uptake coefficients for trace gases active in the marine environment. [Annual report

    SciTech Connect

    Davidovits, P.; Worsnop, D.W.; Zahniser, M.S.; Kolb, C.E.

    1992-02-01

    Ocean produced reduced sulfur compounds including dimethylsulfide (DMS), hydrogen sulfide (H{sub 2}S), carbon disulfide (CS{sub 2}), methyl mercaptan (CH{sub 3}CH) and carbonyl sulfide (OCS) deliver a sulfur burden to the atmosphere which is roughly equal to sulfur oxides produced by fossil fuel combustion. These species and their oxidation products dimethyl sulfoxide (DMSO), dimethyl sulfone (DMSO{sub 2}) and methane sulfonic acid (MSA) dominate aerosol and CCN production in clean marine air. Furthermore, oxidation of reduced sulfur species will be strongly influenced by NO{sub x}/O{sub 3} chemistry in marine atmospheres. The multiphase chemical processes for these species must be understood in order to study the evolving role of combustion produced sulfur oxides over the oceans. We have measured the chemical and physical parameters affecting the uptake of reduced sulfur compounds, their oxidation products, ozone, and nitrogen oxides by the ocean`s surface, and marine clouds, fogs, and aerosols. These parameters include: gas/surface mass accommodation coefficients; physical and chemically modified (effective) Henry`s law constants; and surface and liquid phase reaction constants. These parameters are critical to understanding both the interaction of gaseous trace species with cloud and fog droplets and the deposition of trace gaseous species to dew covered, fresh water and marine surfaces.

  18. Kendall-Theil Robust Line (KTRLine--version 1.0)-A Visual Basic Program for Calculating and Graphing Robust Nonparametric Estimates of Linear-Regression Coefficients Between Two Continuous Variables

    USGS Publications Warehouse

    Granato, Gregory E.

    2006-01-01

    The Kendall-Theil Robust Line software (KTRLine-version 1.0) is a Visual Basic program that may be used with the Microsoft Windows operating system to calculate parameters for robust, nonparametric estimates of linear-regression coefficients between two continuous variables. The KTRLine software was developed by the U.S. Geological Survey, in cooperation with the Federal Highway Administration, for use in stochastic data modeling with local, regional, and national hydrologic data sets to develop planning-level estimates of potential effects of highway runoff on the quality of receiving waters. The Kendall-Theil robust line was selected because this robust nonparametric method is resistant to the effects of outliers and nonnormality in residuals that commonly characterize hydrologic data sets. The slope of the line is calculated as the median of all possible pairwise slopes between points. The intercept is calculated so that the line will run through the median of input data. A single-line model or a multisegment model may be specified. The program was developed to provide regression equations with an error component for stochastic data generation because nonparametric multisegment regression tools are not available with the software that is commonly used to develop regression models. The Kendall-Theil robust line is a median line and, therefore, may underestimate total mass, volume, or loads unless the error component or a bias correction factor is incorporated into the estimate. Regression statistics such as the median error, the median absolute deviation, the prediction error sum of squares, the root mean square error, the confidence interval for the slope, and the bias correction factor for median estimates are calculated by use of nonparametric methods. These statistics, however, may be used to formulate estimates of mass, volume, or total loads. The program is used to read a two- or three-column tab-delimited input file with variable names in the first row and

  19. Coefficients of productivity for Yellowstone's grizzly bear habitat

    USGS Publications Warehouse

    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 (< 100 m) or far away from forest/nonforest edges, and areas inside or outside of ungulate winter ranges. Densities of 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.

  20. Coefficients of Productivity for Yellowstone's Grizzly Bear Habitat

    USGS Publications Warehouse

    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 (<100 m) or far away from forest/nonforest edges, and areas inside or outside of ungulate winter ranges. Densities of 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.

  1. Hunting the human DPP III active conformation: combined thermodynamic and QM/MM calculations.

    PubMed

    Tomić, Antonija; Tomić, Sanja

    2014-11-07

    Multiple choices of the protein active conformations in flexible metalloenzymes complicate study of their catalytic mechanism. We used three different conformations of human dipeptidyl-peptidase III (DPP III) to investigate the influence of the protein environment on ligand binding and the Zn(2+) coordination. MD simulations followed by calculations of binding free energy components accomplished for a series of DPP III substrates, both synthetic and natural, revealed that binding of the β-strand shaped substrate to the five-stranded β-core of the compact DPP III form (in antiparallel fashion) is the preferred binding mode, in agreement with the experimentally determined structure of the DPP III inactive mutant-tynorphin complex (Bezerra et al., Proc. Natl. Acad. Sci. U. S. A., 2012, 109, 6525). Previously it was proposed that the catalytic mechanism of DPP III is similar to that of thermolysin, which assumes exchange of five and four coordinated Zn(2+), and activation of Zn-bound water by a nearby Glu. Our QM/MM calculations, performed for a total of 18 protein structures with different zinc ion environments, revealed that the 5-coordinated metal ion is more favourable than the 6-coordinated one in only the most compact DPP III form. Besides, in this structure E451 is H-bonded to the metal ion coordinating water. Also, our study revealed two constraints for the broad substrate specificity of DPP III. One is the possibility of the substrate adopting the β-strand shape and the other is its charged N-terminus. Altogether, we assume that the human DPP III active conformation would be the most compact form, similar to the "closed X-ray" DPP III structure.

  2. Systematic and practical solvent system selection strategy based on the nonrandom two-liquid segment activity coefficient model for real-life counter-current chromatography separation.

    PubMed

    Ren, Da-Bing; Yi, Lun-Zhao; Qin, Yan-Hua; Yun, Yong-Huan; Deng, Bai-Chuan; Lu, Hong-Mei; Chen, Xiao-Qing; Liang, Yi-Zeng

    2015-05-08

    Solvent system selection is the first step toward a successful counter-current chromatography (CCC) separation. This paper introduces a systematic and practical solvent system selection strategy based on the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model, which is efficient in predicting the solute partition coefficient. Firstly, the application of the NRTL-SAC method was extended to the ethyl acetate/n-butanol/water and chloroform/methanol/water solvent system families. Moreover, the versatility and predictive capability of the NRTL-SAC method were investigated. The results indicate that the solute molecular parameters identified from hexane/ethyl acetate/methanol/water solvent system family are capable of predicting a large number of partition coefficients in several other different solvent system families. The NRTL-SAC strategy was further validated by successfully separating five components from Salvia plebeian R.Br. We therefore propose that NRTL-SAC is a promising high throughput method for rapid solvent system selection and highly adaptable to screen suitable solvent system for real-life CCC separation.

  3. Electrical activity, mode of incorporation and distribution coefficient of group V elements in Hg1-xCdxTe grown from tellurium rich liquid phase epitxial growth solutions

    NASA Astrophysics Data System (ADS)

    Vydyanath, H. R.; Ellsworth, J. A.; Devaney, C. M.

    1987-01-01

    Hg1-xCdxTe films were grown liquid phase epitaxially from tellurium rich solutions containing up to 10 at. % of the group V elements P, As, Sb, and Bi. Chemical analysis of the Te growth solutions and the films was carried out in conjunction with extensive Hall effect measurements on the films subsequent to various annealing treatments under Hg rich and Te rich conditions. Despite the presence of a large concentration of the group V elements in the Te source solution, the maximum concentration of these elements incorporated into the liquid phase epitaxially grown Hg1-xCdxTe appears to vary from <1015cm-3 for Bi up to 1017cm-3 for phosphorus and As implying a distribution coefficient varying from <10-5 for Bi up to 10-3 for P at growth temperature of ˜500° C. This low value of the distribution coefficient for group V elements for growths from Te rich solutions contrasts with the moderately high values reported in the literature to date for growth from Hg rich solutions as well as pseudobinary solutions (Bridgman growth). The widely differing distribution coefficients and hence the solubility of the group V elements for Hg rich and Te rich liquid phase epitaxial solutions is explained on the basis that the activity coefficient of the group V elements in Te rich solutions is probably orders of magnitude lower than it is in Hg rich solutions. Finally, the results of the anneals at 200° C under Hg saturated conditions with and without a 500° C Hg saturated preanneal have indicated n to p conversion in many of the films attesting to the amphoteric behavior of the group V elements in LPE grown Hg1-xCdxTe(s) similar to the previously reported behavior of P in bulk grown Hg0.8Cd0.2Te.

  4. Active Control of Fan Noise: Feasibility Study. Volume 5; Numerical Computation of Acoustic Mode Reflection Coefficients for an Unflanged Cylindrical Duct

    NASA Technical Reports Server (NTRS)

    Kraft, R. E.

    1996-01-01

    A computational method to predict modal reflection coefficients in cylindrical ducts has been developed based on the work of Homicz, Lordi, and Rehm, which uses the Wiener-Hopf method to account for the boundary conditions at the termination of a thin cylindrical pipe. The purpose of this study is to develop a computational routine to predict the reflection coefficients of higher order acoustic modes impinging on the unflanged termination of a cylindrical duct. This effort was conducted wider Task Order 5 of the NASA Lewis LET Program, Active Noise Control of aircraft Engines: Feasibility Study, and will be used as part of the development of an integrated source noise, acoustic propagation, ANC actuator coupling, and control system algorithm simulation. The reflection coefficient prediction will be incorporated into an existing cylindrical duct modal analysis to account for the reflection of modes from the duct termination. This will provide a more accurate, rapid computation design tool for evaluating the effect of reflected waves on active noise control systems mounted in the duct, as well as providing a tool for the design of acoustic treatment in inlet ducts. As an active noise control system design tool, the method can be used preliminary to more accurate but more numerically intensive acoustic propagation models such as finite element methods. The resulting computer program has been shown to give reasonable results, some examples of which are presented. Reliable data to use for comparison is scarce, so complete checkout is difficult, and further checkout is needed over a wider range of system parameters. In future efforts the method will be adapted as a subroutine to the GEAE segmented cylindrical duct modal analysis program.

  5. Extraction of recombination coefficients and internal quantum efficiency of GaN-based light emitting diodes considering effective volume of active region.

    PubMed

    Kim, Garam; Kim, Jang Hyun; Park, Euy Hwan; Kang, Donghoon; Park, Byung-Gook

    2014-01-27

    An improved rate equation model for GaN-based LEDs considering the effective volume of the active region is proposed. Through numerical simulations, it is confirmed that the IQE, especially efficiency droop is related with small effective volume. Also, we confirmed that the effective volume is controlled by polarization charge, the barriers between the quantum wells, and current density. We also developed a fast and reliable method for extracting the recombination coefficients and the IQE of the GaN-based LEDs by measuring transient characteristics and considering the effective volume.

  6. Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

    NASA Astrophysics Data System (ADS)

    Modine, N. A.; Wright, A. F.; Lee, S. R.

    The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  7. Dynamic calcium requirements for activation of rabbit papillary muscle calculated from tension-independent heat.

    PubMed

    Blanchard, E M; Mulieri, L A; Alpert, N R

    1990-04-03

    The heat generated by right ventricular papillary muscles of rabbits was measured after adenosine triphosphate (ATP) splitting by the contractile proteins was chemically inhibited. This tension-independent heat (TIH) (1 mJ/g wet weight) was used to calculate the total calcium (Ca) cycled in a muscle twitch by assuming that 87% of TIH was due to Ca2+ transport by the sarcoplasmic reticulum with a coupling ratio of 2 Ca2+/ATP split; the enthalpy of creatine phosphate hydrolysis buffering ATP was taken as -34 KJ/mol. The estimated Ca turnover per muscle twitch at 21 degrees C, 0.2 Hz pacing rate, and 2.5 mM Ca in the Krebs solution was approximately equal to 50 nmol/g wet weight. There was a tight positive correlation between TIH and mechanical activation during steady-state measurements but no correlation during the sharp increase in mechanical activation (treppe) when stimulation was resumed after a rest period. It is suggested that while total Ca cycling remains unchanged during the initial period of tension treppe, the free Ca2+ transient and mechanical activation increase sharply due to resaturation of high affinity Ca2+ buffers, other than troponin C, depleted of Ca2+ during the rest period.

  8. Individual differences in mathematical competence predict parietal brain activation during mental calculation.

    PubMed

    Grabner, Roland H; Ansari, Daniel; Reishofer, Gernot; Stern, Elsbeth; Ebner, Franz; Neuper, Christa

    2007-11-01

    Functional neuroimaging studies have revealed that parietal brain circuits subserve arithmetic problem solving and that their recruitment dynamically changes as a function of training and development. The present study investigated whether the brain activation during mental calculation is also modulated by individual differences in mathematical competence. Twenty-five adult students were selected from a larger pool based on their performance on standardized tests of intelligence and arithmetic and divided into groups of individuals with relatively lower and higher mathematical competence. These groups did not differ in their non-numerical intelligence or age. In an fMRI block-design, participants had to verify the correctness of single-digit and multi-digit multiplication problems. Analyses revealed that the individuals with higher mathematical competence displayed stronger activation of the left angular gyrus while solving both types of arithmetic problems. Additional correlational analyses corroborated the association between individual differences in mathematical competence and angular gyrus activation, even when variability in task performance was controlled for. These findings demonstrate that the recruitment of the left angular gyrus during arithmetic problem solving underlies individual differences in mathematical ability and suggests a stronger reliance on automatic, language-mediated processes in more competent individuals.

  9. Bolus calculators.

    PubMed

    Schmidt, Signe; Nørgaard, Kirsten

    2014-09-01

    Matching meal insulin to carbohydrate intake, blood glucose, and activity level is recommended in type 1 diabetes management. Calculating an appropriate insulin bolus size several times per day is, however, challenging and resource demanding. Accordingly, there is a need for bolus calculators to support patients in insulin treatment decisions. Currently, bolus calculators are available integrated in insulin pumps, as stand-alone devices and in the form of software applications that can be downloaded to, for example, smartphones. Functionality and complexity of bolus calculators vary greatly, and the few handfuls of published bolus calculator studies are heterogeneous with regard to study design, intervention, duration, and outcome measures. Furthermore, many factors unrelated to the specific device affect outcomes from bolus calculator use and therefore bolus calculator study comparisons should be conducted cautiously. Despite these reservations, there seems to be increasing evidence that bolus calculators may improve glycemic control and treatment satisfaction in patients who use the devices actively and as intended.

  10. Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives.

    PubMed

    Jin, R Y; Sun, X H; Liu, Y F; Long, W; Chen, B; Shen, S Q; Ma, H X

    2016-01-05

    Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, (1)H NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z=4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii.

  11. Enhanced photoelectrochemical activity for Cu and Ti doped hematite: The first principles calculations

    SciTech Connect

    Meng, X. Y.; Qin, G. W.; Li, S.; Ren, Y. P.; Pei, W. L.; Zuo, L.; Wen, X. H.

    2011-03-14

    To improve photoelectrochemical (PEC) activity of hematite, the modification of energy band by doping 3d transition metal ions Cu and Ti into {alpha}-Fe{sub 2}O{sub 3} were studied via the first-principles calculations with density function theory (DFT)+U method. The results show that the band gap of hematite is {approx}2.1 eV and n-type dopant Ti improves the electric conductivity, confirmed by recent experiments. The p-type dopant Cu enhances the utilization ratio of solar energy, shifts both valance, and conduction band edges to a higher energy level, satisfying hydrogen production in the visible light driven PEC water splitting without voltage bias.

  12. An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra

    NASA Astrophysics Data System (ADS)

    Liégeois, Vincent; Ruud, Kenneth; Champagne, Benoît

    2007-11-01

    We present an analytical time-dependent Hartree-Fock algorithm for the calculation of the derivatives of the electric dipole-magnetic dipole polarizability with respect to atomic Cartesian coordinates. Combined with analogous procedures to determine the derivatives of the electric dipole-electric dipole and electric dipole-electric quadrupole polarizabilities, it enables a fully analytical evaluation of the three frequency-dependent vibrational Raman optical activity (VROA) invariants within the harmonic approximation. The procedure employs traditional non-London atomic orbitals, and the gauge-origin dependence of the VROA intensities has, therefore, been assessed for the commonly used aug-cc-pVDZ and rDPS:3-21G basis sets.

  13. Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives

    NASA Astrophysics Data System (ADS)

    Jin, R. Y.; Sun, X. H.; Liu, Y. F.; Long, W.; Chen, B.; Shen, S. Q.; Ma, H. X.

    2016-01-01

    Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, 1H NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z = 4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii.

  14. A new tool for radiation exposure calculations in aircraft flights during disturbed solar activity periods

    NASA Astrophysics Data System (ADS)

    Paschalis, Pavlos; Tezari, Anastasia; Gerontidou, Maria; Mavromichalaki, Helen

    2016-04-01

    Galactic cosmic rays and solar energetic particles can penetrate the Earth's atmosphere and interact with its molecules, which can cause atmospheric showers of secondary particles that are detected by ground based neutron monitor detectors. The cascades are of great importance for the study of the radiation exposure of aircraft crews. A new Geant4 software application is presented based on DYASTIMA (Dynamic Atmospheric Shower Tracking Interactive Model Application), which calculates the effective dose that aviators may receive in different flight scenarios characterized by different altitudes and different flight routes, during quiet and disturbed solar and cosmic ray activity. The concept is based on Monte Carlo simulations by using phantoms for the aircraft and the aviator and experimenting with different shielding materials.

  15. ERRORS IN APPLYING LOW ION-STRENGTH ACTIVITY COEFFICIENT ALGORITHMS TO HIGHER IONIC-STRENGTH AQUATIC MEDIA

    EPA Science Inventory

    The toxicological and regulatory communities are currently exploring the use of free-ion-activity- models as a means of reducing uncertainties in current methods for assessing metals bioavailabi- lity from contaminated aquatic media. While most practitioners would support the des...

  16. Convection coefficients at building surfaces

    NASA Astrophysics Data System (ADS)

    Kammerud, R. C.; Altmayer, E.; Bauman, F. S.; Gadgil, A.; Bohn, M.

    1982-09-01

    Correlations relating the rate of heat transfer from the surfaces of rooms to the enclosed air are being developed, based on empirical and analytic examinations of convection in enclosures. The correlations express the heat transfer rate in terms of boundary conditions relating to room geometry and surface temperatures. Work to date indicates that simple convection coefficient calculation techniques can be developed, which significantly improve accuracy of heat transfer predictions in comparison with the standard calculations recommended by ASHRAE.

  17. Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations.

    PubMed

    Rimola, A; Rodríguez-Santiago, L; Ugliengo, P; Sodupe, M

    2007-05-24

    The catalytic role that Cu(2+) cations play in the peptide bond formation has been addressed by means of density functional calculations. First, the Cu(2+)-(glycine)2 --> Cu(2+)-(glycylglycine) + H2O reaction was investigated since mass spectrometry low collision activated dissociation (CAD) spectra of Cu(2+)-(glycine)2 led to the elimination of a water molecule, which suggested that an intracomplex peptide bond formation might have occurred. Results show that this intracomplex condensation is associated to a very high free energy barrier (97 kcal mol(-1)) and reaction free energy (66 kcal mol(-1)) because of the loss of metal coordination during the reaction. Second, on the basis of the salt-induced peptide formation theory, the condensation reaction between two glycines was studied in aqueous solution using discrete water molecules and the conductor polarized continuum model (CPCM) continuous method. It is found that the synergy between the interaction of glycines with Cu(2+) and the presence of water molecules acting as proton-transfer helpers significantly lower the activation barrier (from 55 kcal/mol for the uncatalyzed system to 20 kcal/mol for the Cu(2+) solvated system) which largely favors the formation of the peptide bond.

  18. Effective Viscosity Coefficient of Nanosuspensions

    NASA Astrophysics Data System (ADS)

    Rudyak, V. Ya.; Belkin, A. A.; Egorov, V. V.

    2008-12-01

    Systematic calculations of the effective viscosity coefficient of nanosuspensions have been performed using the molecular dynamics method. It is established that the viscosity of a nanosuspension depends not only on the volume concentration of the nanoparticles but also on their mass and diameter. Differences from Einstein's relation are found even for nanosuspensions with a low particle concentration.

  19. Copper(II) complexes with pyrazole derivatives - Synthesis, crystal structure, DFT calculations and cytotoxic activity

    NASA Astrophysics Data System (ADS)

    Kupcewicz, Bogumiła; Ciolkowski, Michal; Karwowski, Boleslaw T.; Rozalski, Marek; Krajewska, Urszula; Lorenz, Ingo-Peter; Mayer, Peter; Budzisz, Elzbieta

    2013-11-01

    The series of pyrazole derivatives (1a-4a) were used as bidentate N,N' ligands to obtain neutral Cu(II) complexes of ML2Cl2 type (1b-4b). The molecular structures of ligand 1a and Cu(II) complex 4b were determined by X-ray crystallography and theoretical DFT calculations. In this study, three functionals B3LYP, BP86 and mPW1PW91 with different basis sets and two effective core potentials Los Alamos and Stuttgart/Dresden were performed. The DFT study disclosed the usefulness of BP86 functional with SDD-ECP for Cu(II) ion and dedicated D95 basis set for other non-transition metal atoms, with the exclusion of Cl for which 6-31++G(2df,2pd) were used. The structural analysis shows that the presence of phenyl substituent in a pyrazole ring contributed to Cu-N bond elongation, which can result in different reactivity of complexes 1b and 3b. The cytotoxicity of the obtained compounds was evaluated on three cancer cells lines: HL-60, NALM-6 and WM-115. The complexes have exhibited similar moderate antiproliferative activity. All the complexes, except for 1b, were found to be more active against three cancer cell lines than uncomplexed pyrazoles. The lipophilicity and electrochemical properties of ligands and complexes was also studied. For complexes with ligand 1a and 3a only one reduction process at the metal centre occurs (Cu(II) → Cu(I)) with oxidization of Cu(I)-Cu(II) in the backward step.

  20. Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity.

    PubMed

    Jiang, Junhang; Zheng, Canhui; Zhu, Kongkai; Liu, Jia; Sun, Nannan; Wang, Chongqing; Jiang, Hualiang; Zhu, Ju; Luo, Cheng; Zhou, Youjun

    2015-03-12

    A potent combretastatin A-4 (CA-4) like tubulin polymerization inhibitor 22b was found with strong antitumor activity previously. However, it easily undergoes cis-trans isomerization under natural light, and the resulting decrease in activity limits its further applications. In this study, we used quantum chemistry calculations to explore the molecular basis of its instability. Aided by the calculations, two rounds of structural optimization of 22b were conducted. Accelerated quantitative light stability testing confirmed that the stability of these designed compounds was significantly improved as predicted. Among them, compounds 1 and 3b displayed more potent inhibitory activity on tumor cell growth than 22b. In addition, the potent in vivo antitumor activity of compound 1 was confirmed. Quantum chemistry calculations were used in the optimization of stilbene-like molecules, providing new insight into stilbenoid optimization and important implications for the future development of novel CA-4-like tubulin polymerization inhibitors.

  1. Molecular origins of nonlinear optical activity in zinc tris(thiourea)sulfate revealed by high-resolution x-ray diffraction data and ab initio calculations

    NASA Astrophysics Data System (ADS)

    Cole, Jacqueline M.; Hickstein, Daniel D.

    2013-11-01

    Structure-property relationships are established in the nonlinear optical (NLO) material, zinc tris(thiourea)sulfate (ZTS), via an experimental charge-density study, x-ray constrained wave-function refinement, and quantum-mechanical calculations. The molecular charge-transfer characteristics of ZTS, that are important for NLO activity, are topologically analyzed via a multipolar refinement of high-resolution x-ray diffraction data, which is supported by neutron diffraction measurements. The extent to which each chemical bond is ionic or covalent in nature is categorized by Laplacian-based bonding classifiers of the electron density; these include bond ellipticities, energy densities, and the local source function. Correspondingly, the NLO origins of ZTS are judged to best resemble those of organic NLO materials. The molecular dipole moment, μi, and (hyper)polarizability coefficients, αij and βijk, are calculated from the experimental diffraction data using the x-ray constrained wave-function method. Complementary gas-phase ab initio quantum-mechanical calculations of μi, αij, and βijk offer a supporting comparison. When taken alone, the experimental charge-density analysis does not fare well in deriving μi, αij, or βijk, which is not entirely surprising given that the associated calculations are only generally valid for organic molecules. However, by refining the x-ray data within the constrained wave-function method, the evaluations of μi, αij, and βijk are shown to agree very well with those from ab initio calculations and show remarkable normalization to experimental refractive index measurements. The small differences observed between ab initio and x-ray constrained wave-function refinement results can be related directly to gas- versus solid-state phase differences. μi is found to be 28.3 Debye (gas phase) and 29.7 Debye (solid state) while βijk coefficients are not only significant but are also markedly three dimensional in form. Accordingly

  2. THE CALCULATION OF BURNABLE POISON CORRECTION FACTORS FOR PWR FRESH FUEL ACTIVE COLLAR MEASUREMENTS

    SciTech Connect

    Croft, Stephen; Favalli, Andrea; Swinhoe, Martyn T.

    2012-06-19

    Verification of commercial low enriched uranium light water reactor fuel takes place at the fuel fabrication facility as part of the overall international nuclear safeguards solution to the civilian use of nuclear technology. The fissile mass per unit length is determined nondestructively by active neutron coincidence counting using a neutron collar. A collar comprises four slabs of high density polyethylene that surround the assembly. Three of the slabs contain {sup 3}He filled proportional counters to detect time correlated fission neutrons induced by an AmLi source placed in the fourth slab. Historically, the response of a particular collar design to a particular fuel assembly type has been established by careful cross-calibration to experimental absolute calibrations. Traceability exists to sources and materials held at Los Alamos National Laboratory for over 35 years. This simple yet powerful approach has ensured consistency of application. Since the 1980's there has been a steady improvement in fuel performance. The trend has been to higher burn up. This requires the use of both higher initial enrichment and greater concentrations of burnable poisons. The original analytical relationships to correct for varying fuel composition are consequently being challenged because the experimental basis for them made use of fuels of lower enrichment and lower poison content than is in use today and is envisioned for use in the near term. Thus a reassessment of the correction factors is needed. Experimental reassessment is expensive and time consuming given the great variation between fuel assemblies in circulation. Fortunately current modeling methods enable relative response functions to be calculated with high accuracy. Hence modeling provides a more convenient and cost effective means to derive correction factors which are fit for purpose with confidence. In this work we use the Monte Carlo code MCNPX with neutron coincidence tallies to calculate the influence of Gd

  3. Total individual ion activity coefficients of calcium and carbonate in seawater at 25°C and 35%. salinity, and implications to the agreement between apparent and thermodynamic constants of calcite and aragonite

    USGS Publications Warehouse

    Plummer, L. Neil; Sundquist, Eric T.

    1982-01-01

    We have calculated the total individual ion activity coefficients of carbonate and calcium,  and , in seawater. Using the ratios of stoichiometric and thermodynamic constants of carbonic acid dissociation and total mean activity coefficient data measured in seawater, we have obtained values which differ significantly from those widely accepted in the literature. In seawater at 25°C and 35%. salinity the (molal) values of  and  are 0.038 ± 0.002 and 0.173 ± 0.010, respectively. These values of  and  are independent of liquid junction errors and internally consistent with the value . By defining  and  on a common scale (), the product  is independent of the assigned value of  and may be determined directly from thermodynamic measurements in seawater. Using the value  and new thermodynamic equilibrium constants for calcite and aragonite, we show that the apparent constants of calcite and aragonite are consistent with the thermodynamic equilibrium constants at 25°C and 35%. salinity. The demonstrated consistency between thermodynamic and apparent constants of calcite and aragonite does not support a hypothesis of stable Mg-calcite coatings on calcite or aragonite surfaces in seawater, and suggests that the calcite critical carbonate ion curve of Broecker and Takahashi (1978,Deep-Sea Research25, 65–95) defines the calcite equilibrium boundary in the oceans, within the uncertainty of the data.

  4. Seebeck coefficient of one electron

    SciTech Connect

    Durrani, Zahid A. K.

    2014-03-07

    The Seebeck coefficient of one electron, driven thermally into a semiconductor single-electron box, is investigated theoretically. With a finite temperature difference ΔT between the source and charging island, a single electron can charge the island in equilibrium, directly generating a Seebeck effect. Seebeck coefficients for small and finite ΔT are calculated and a thermally driven Coulomb staircase is predicted. Single-electron Seebeck oscillations occur with increasing ΔT, as one electron at a time charges the box. A method is proposed for experimental verification of these effects.

  5. Predicting Salt Permeability Coefficients in Highly Swollen, Highly Charged Ion Exchange Membranes.

    PubMed

    Kamcev, Jovan; Paul, Donald R; Manning, Gerald S; Freeman, Benny D

    2017-02-01

    This study presents a framework for predicting salt permeability coefficients in ion exchange membranes in contact with an aqueous salt solution. The model, based on the solution-diffusion mechanism, was tested using experimental salt permeability data for a series of commercial ion exchange membranes. Equilibrium salt partition coefficients were calculated using a thermodynamic framework (i.e., Donnan theory), incorporating Manning's counterion condensation theory to calculate ion activity coefficients in the membrane phase and the Pitzer model to calculate ion activity coefficients in the solution phase. The model predicted NaCl partition coefficients in a cation exchange membrane and two anion exchange membranes, as well as MgCl2 partition coefficients in a cation exchange membrane, remarkably well at higher external salt concentrations (>0.1 M) and reasonably well at lower external salt concentrations (<0.1 M) with no adjustable parameters. Membrane ion diffusion coefficients were calculated using a combination of the Mackie and Meares model, which assumes ion diffusion in water-swollen polymers is affected by a tortuosity factor, and a model developed by Manning to account for electrostatic effects. Agreement between experimental and predicted salt diffusion coefficients was good with no adjustable parameters. Calculated salt partition and diffusion coefficients were combined within the framework of the solution-diffusion model to predict salt permeability coefficients. Agreement between model and experimental data was remarkably good. Additionally, a simplified version of the model was used to elucidate connections between membrane structure (e.g., fixed charge group concentration) and salt transport properties.

  6. Effect of Silicon on Activity Coefficients of Siderophile Elements (P, Au, Pd, As, Ge, Sb, and In) in Liquid Fe, with Application to Core Formation

    NASA Technical Reports Server (NTRS)

    Righter, K.; Pando, K.; Danielson, L. R.; Humayun, M.; Righter, M.; Lapen, T.; Boujibar, A.

    2016-01-01

    Earth's core contains approximately 10 percent light elements that are likely a combination of S, C, Si, and O, with Si possibly being the most abundant. Si dissolved into Fe liquids can have a large effect on the magnitude of the activity coefficient of siderophile elements (SE) in Fe liquids, and thus the partitioning behavior of those elements between core and mantle. The effect of Si can be small such as for Ni and Co, or large such as for Mo, Ge, Sb, As. The effect of Si on many siderophile elements is unknown yet could be an important, and as yet unquantified, influence on the core-mantle partitioning of SE. Here we report new experiments designed to quantify the effect of Si on the partitioning of P, Au, Pd, and many other SE between metal and silicate melt. The results will be applied to Earth, for which we have excellent constraints on the mantle siderophile element concentrations.

  7. Calculation of the magnetic field in the active zone of a hysteresis clutch

    NASA Technical Reports Server (NTRS)

    Ermilov, M. A.; Glukhov, O. M.

    1977-01-01

    The initial distribution of magnetic induction in the armature stationary was calculated relative to the polar system of a hysteresis clutch. Using several assumptions, the problem is reduced to calculating the static magnetic field in the ferromagnetic plate with finite and continuous magnetic permeability placed in the air gap between two identical, parallel semiconductors with rack fixed relative to the tooth or slot position.

  8. 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)

    NASA Technical Reports Server (NTRS)

    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.

  9. System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

    NASA Astrophysics Data System (ADS)

    Moultos, Othonas A.; Zhang, Yong; Tsimpanogiannis, Ioannis N.; Economou, Ioannis G.; Maginn, Edward J.

    2016-08-01

    Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO2, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH3O-(CH2CH2O)n-CH3 with n = 1, 2, 3, and 4, labeled as G1, G2, G3, and G4, respectively) at different conditions. Various system sizes were examined. The widely used Yeh and Hummer [J. Phys. Chem. B 108, 15873 (2004)] correction for the prediction of diffusion coefficient at the thermodynamic limit was applied and shown to be accurate in all cases compared to extrapolated values at infinite system size. The magnitude of correction, in all cases examined, is significant, with the smallest systems examined giving for some cases a self-diffusion coefficient approximately 15% lower than the infinite system-size extrapolated value. The results suggest that finite size corrections to computed self-diffusivities must be used in order to obtain accurate results.

  10. System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.

    PubMed

    Moultos, Othonas A; Zhang, Yong; Tsimpanogiannis, Ioannis N; Economou, Ioannis G; Maginn, Edward J

    2016-08-21

    Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO2, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH3O-(CH2CH2O)n-CH3 with n = 1, 2, 3, and 4, labeled as G1, G2, G3, and G4, respectively) at different conditions. Various system sizes were examined. The widely used Yeh and Hummer [J. Phys. Chem. B 108, 15873 (2004)] correction for the prediction of diffusion coefficient at the thermodynamic limit was applied and shown to be accurate in all cases compared to extrapolated values at infinite system size. The magnitude of correction, in all cases examined, is significant, with the smallest systems examined giving for some cases a self-diffusion coefficient approximately 15% lower than the infinite system-size extrapolated value. The results suggest that finite size corrections to computed self-diffusivities must be used in order to obtain accurate results.

  11. Investigation of the effects of summer melt on the calculation of sea ice concentration using active and passive microwave data

    NASA Technical Reports Server (NTRS)

    Cavalieri, Donald J.; Burns, Barbara A.; Onstott, Robert G.

    1990-01-01

    The effects of ice surface melt on microwave signatures and errors in the calculation of sea ice concentration are examined, using active and passive microwave data sets from the Marginal Ice Zone Experiment aircraft flights in the Fram Strait region. Consideration is given to the possibility of using SAR to supplement passive microwave data to unambiguously discriminate between open water areas and ponded floes. Coincident active multichannel microwave radiometer and SAR measurements of individual floes are used to describe the effects of surface melt on sea ice concentration calculations.

  12. A simple optical model to estimate diffuse attenuation coefficient of photosynthetically active radiation in an extremely turbid lake from surface reflectance.

    PubMed

    Zhang, Yunlin; Liu, Xiaohan; Yin, Yan; Wang, Mingzhu; Qin, Boqiang

    2012-08-27

    Accurate estimation of the diffuse attenuation coefficient is critical for our understanding and modelling of key physical, chemical, and biological processes in water bodies. For extremely turbid, shallow, Lake Taihu in China, we synchronously monitored the diffuse attenuation coefficient of photosynthetically active radiation (Kd(PAR)) and the remote sensing reflectance at 134 sites. Kd(PAR)) varied greatly among different sites from 1.62 to 14.68 m(-1) with a mean value of 5.62 ± 2.99 m(-1). A simple optical model from near-infrared remote sensing reflectance of MODIS channels 2 (859 nm) and 15 (748 nm) was calibrated, and validated, to estimate Kd(PAR). With the simple optical model, the root mean square error and mean relative error were 0.95 m(-1) and 17.0% respectively at 748 nm, and 0.98 m(-1) and 17.6% at 859 nm, based on an independent validation data set. Our results showed a good precision of estimation for Kd(PAR) using the new simple optical model, contrasting with the poor estimations derived from existing empirical and semi-analytical models developed in clear, open ocean waters or slightly turbid coastal waters. Although at 748 nm the model had slightly higher precision than at 859 nm, the spatial resolution at 859 nm was four times that at 748 nm. Therefore, we propose a new model based on the MODIS-derived normalized water-leaving radiances at a wavelength of 859 nm, for accurate retrieval of Kd(PAR) in extremely turbid, shallow lakes with Kd(PAR) larger than 1.5 m(-1).

  13. Consistent transport coefficients in astrophysics

    NASA Technical Reports Server (NTRS)

    Fontenla, Juan M.; Rovira, M.; Ferrofontan, C.

    1986-01-01

    A consistent theory for dealing with transport phenomena in stellar atmospheres starting with the kinetic equations and introducing three cases (LTE, partial LTE, and non-LTE) was developed. The consistent hydrodynamical equations were presented for partial-LTE, the transport coefficients defined, and a method shown to calculate them. The method is based on the numerical solution of kinetic equations considering Landau, Boltzmann, and Focker-Planck collision terms. Finally a set of results for the transport coefficients derived for a partially ionized hydrogen gas with radiation was shown, considering ionization and recombination as well as elastic collisions. The results obtained imply major changes is some types of theoretical model calculations and can resolve some important current problems concerning energy and mass balance in the solar atmosphere. It is shown that energy balance in the lower solar transition region can be fully explained by means of radiation losses and conductive flux.

  14. Second virial coefficient of one dimensional gas

    SciTech Connect

    Mijatovic, M.

    1982-08-01

    The second virial coefficient of a one dimensional gas is calculated using the expressions for the scattering amplitude. The scattering amplitude is chosen in the form of rational function of wave vector.

  15. Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations

    NASA Astrophysics Data System (ADS)

    Nakatani, Naoki; Guo, Sheng

    2017-03-01

    This paper describes an interface between the density matrix renormalization group (DMRG) method and the complete active-space self-consistent field (CASSCF) method and its analytical gradient, as well as an extension to the second-order perturbation theory (CASPT2) method. This interfacing allows large active-space multi-reference computations to be easily performed. The interface and its extension are both implemented in terms of reduced density matrices (RDMs) which can be efficiently computed via the DMRG sweep algorithm. We also present benchmark results showing that, in practice, the DMRG-CASSCF calculations scale with active-space size in a polynomial manner in the case of quasi-1D systems. Geometry optimization of a binuclear iron-sulfur cluster using the DMRG-CASSCF analytical gradient is demonstrated, indicating that the inclusion of the valence p-orbitals of sulfur and double-shell d-orbitals of iron lead to non-negligible changes in the geometry compared to the results of small active-space calculations. With the exception of the selection of M values, many computational settings in these practical DMRG calculations have been tuned and black-boxed in our interface, and so the resulting DMRG-CASSCF and DMRG-CASPT2 calculations are now available to novice users as a common tool to compute strongly correlated electronic wavefunctions.

  16. Fluence-to-absorbed-dose conversion coefficients for neutron beams from 0.001 eV to 100 GeV calculated for a set of pregnant female and fetus models

    NASA Astrophysics Data System (ADS)

    Taranenko, Valery; Xu, X. George

    2008-03-01

    Protection of fetuses against external neutron exposure is an important task. This paper reports a set of absorbed dose conversion coefficients for fetal and maternal organs for external neutron beams using the RPI-P pregnant female models and the MCNPX code. The newly developed pregnant female models represent an adult female with a fetus including its brain and skeleton at the end of each trimester. The organ masses were adjusted to match the reference values within 1%. For the 3 mm cubic voxel size, the models consist of 10-15 million voxels for 35 organs. External monoenergetic neutron beams of six standard configurations (AP, PA, LLAT, RLAT, ROT and ISO) and source energies 0.001 eV-100 GeV were considered. The results are compared with previous data that are based on simplified anatomical models. The differences in dose depend on source geometry, energy and gestation periods: from 20% up to 140% for the whole fetus, and up to 100% for the fetal brain. Anatomical differences are primarily responsible for the discrepancies in the organ doses. For the first time, the dependence of mother organ doses upon anatomical changes during pregnancy was studied. A maximum of 220% increase in dose was observed for the placenta in the nine months model compared to three months, whereas dose to the pancreas, small and large intestines decreases by 60% for the AP source for the same models. Tabulated dose conversion coefficients for the fetus and 27 maternal organs are provided.

  17. Cross-linked enzyme aggregates (CLEAs) of selected lipases: a procedure for the proper calculation of their recovered activity

    PubMed Central

    2013-01-01

    In the last few years, synthesis of carrier-free immobilized biocatalysts by cross-linking of enzyme aggregates has appeared as a promising technique. Cross-linked enzyme aggregates (CLEAs) present several interesting advantages over carrier-bound immobilized enzymes, such as highly concentrated enzymatic activity, high stability of the produced superstructure, important production costs savings by the absence of a support, and the fact that no previous purification of the enzyme is needed. However, the published literature evidences that a) much specific non-systematic exploratory work is being done and, b) recovered activity calculations in CLEAs still need to be optimized. In this context, this contribution presents results of an optimized procedure for the calculation of the activity retained by CLEAs, based on the comparison of their specific activity relative to their free enzyme counterparts. The protocol implies determination of precipitable protein content in commercial enzyme preparations through precipitation with ammonium sulphate and a protein co-feeder. The identification of linear ranges of activity versus concentration/amount of protein in the test reaction is also required for proper specific activity determinations. By use of mass balances that involve the protein initially added to the synthesis medium, and the protein remaining in the supernatant and washing solutions (these last derived from activity measurements), the precipitable protein present in CLEAs is obtained, and their specific activity can be calculated. In the current contribution the described protocol was applied to CLEAs of Thermomyces lanuginosa lipase, which showed a recovered specific activity of 11.1% relative to native lipase. The approach described is simple and can easily be extended to other CLEAs and also to carrier-bound immobilized enzymes for accurate determination of their retained activity. PMID:23663379

  18. WATER ACTIVITY DATA ASSESSMENT TO BE USED IN HANFORD WASTE SOLUBILITY CALCULATIONS

    SciTech Connect

    DISSELKAMP RS

    2011-01-06

    The purpose of this report is to present and assess water activity versus ionic strength for six solutes:sodium nitrate, sodium nitrite, sodium chloride, sodium carbonate, sodium sulfate, and potassium nitrate. Water activity is given versus molality (e.g., ionic strength) and temperature. Water activity is used to estimate Hanford crystal hydrate solubility present in the waste.

  19. Isopiestic Investigation of the Osmotic and Activity Coefficients of {yMgCl2 + (1 - y)MgSO4}(aq) and the Osmotic Coefficients of Na2SO4.MgSO4(aq) at 298.15 K

    SciTech Connect

    Miladinovic, J; Ninkovic, R; Todorovic, M; Rard, J A

    2007-06-06

    Isopiestic vapor pressure measurements were made for {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) solutions with MgCl{sub 2} ionic strength fractions of y = 0, 0.1997, 0.3989, 0.5992, 0.8008, and (1) at the temperature 298.15 K, using KCl(aq) as the reference standard. These measurements for the mixtures cover the ionic strength range I = 0.9794 to 9.4318 mol {center_dot} kg{sup -1}. In addition, isopiestic measurements were made with NaCl(aq) as reference standard for mixtures of {l_brace}xNa{sub 2}SO{sub 4} + (1-x)MgSO{sub 4}{r_brace}(aq) with the molality fraction x = 0.50000 that correspond to solutions of the evaporite mineral bloedite (astrakanite), Na{sub 2}Mg(SO{sub 4}){sub 2} {center_dot} 4H{sub 2}O(cr). The total molalities, m{sub T} = m(Na{sub 2}SO{sub 4}) + m(MgSO{sub 4}), range from m{sub T} = 1.4479 to 4.4312 mol {center_dot} kg{sup -1} (I = 5.0677 to 15.509 mol {center_dot} kg{sup -1}), where the uppermost concentration is the highest oversaturation molality that could be achieved by isothermal evaporation of the solvent at 298.15 K. The parameters of an extended ion-interaction (Pitzer) model for MgCl2(aq) at 298.15 K, which were required for an analysis of the {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) mixture results, were evaluated up to I = 12.025 mol {center_dot} kg{sup -1} from published isopiestic data together with the six new osmotic coefficients obtained in this study. Osmotic coefficients of {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) solutions from the present study, along with critically-assessed values from previous studies, were used to evaluate the mixing parameters of the extended ion-interaction model.

  20. On the emission coefficient of uranium plasmas.

    NASA Technical Reports Server (NTRS)

    Schneider, R. T.; Campbell, H. D.; Mack, J. M.

    1973-01-01

    The emission coefficient for uranium plasmas (temperature: 8000 K) was measured for the wavelength range from 1200 to 6000 A. The results were compared to theoretical calculations and other measurements. Reasonable agreement between theoretical predictions and our measurements was found in the region from 1200 to 2000 A. Although it was difficult to make absolute comparisons among the different reported measurements, considerable disagreement was found for the higher wavelength region. A short discussion regarding the overall comparisons is given, and final suggestions are made as to the most appropriate emission coefficient values to be used in future design calculations. The absorption coefficient for the same wavelength interval is also reported.

  1. Deriving Second Osmotic Virial Coefficients from Equations of State and from Experiment.

    PubMed

    Koga, K; Holten, Vincent; Widom, B

    2015-10-22

    The osmotic virial coefficients, which are measures of the effective interactions between solute molecules in dilute solution, may be obtained from expansions of the osmotic pressure or of the solute activity in powers of the solute concentration. In these expansions, the temperature is held fixed, and one additional constraint is imposed. When the additional constraint is that of fixed chemical potential of the solvent, the coefficient of the second-order term yields directly the second osmotic virial coefficient itself. Alternative constraints, such as fixed pressure, fixed solvent density, or the specification of liquid-vapor equilibrium, yield alternative measures of the solute-solute interaction, different from but related to the osmotic virial coefficient. These relations are summarized and, where new, are derived here. The coefficient in question may be calculated from equations of state in which the parameters have been obtained by fitting to other experimental properties. Alternatively, the coefficients may be calculated from direct experimental measurements of the deviations from Henry's law based on measurements of the activity of the solute in a coexisting gas phase. It is seen for propane in water as a test case that with the latter method, even with what appear to be the best available experimental data, there are still large uncertainties in the resulting second osmotic virial coefficient. With the former method, by contrast, the coefficient may be obtained with high numerical precision but then depends for its accuracy on the quality of the equation of state from which it is derived.

  2. Green Synthesis, Spectrofluorometric Characterization and Antibacterial Activity of Heterocyclic Compound from Chalcone on the Basis of in Vitro and Quantum Chemistry Calculation.

    PubMed

    Khan, Salman A

    2017-02-08

    2-amino-4-(4-bromophenyl)-8-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (ABDC) was synthesized by the reaction of (2E)-2-(4 bromobenzylidene) - 6 -methoxy-3,4-dihydronaphthalen-1(2H)-one (Chalcone) with malononitrile and ammonium acetate under microwave irradiation. Chalcone was synthesised by the reaction 4-bromobenzaldehyd, 6-methoxy-1,2,3,4-tetrahydro-naphthalin-1-one under the same condition. Structure of ABDC was conformed by (1)H and (13)C NMR, FT-IR, EI-MS spectral studies and elemental analysis. The electronic absorption and fluorescence spectra of ABDC have been studied in solvents of different polarities, and the data were used to study the solvatochromic properties such as excitation coefficient, stokes shift, oscillator strength, transition dipole moment and fluorescence quantum yield. The absorption maximum and fluorescence emission maximum was observed red shift when increase solvent polarity n-Hexane to DMSO. ABDC undergoes solubilization in different micelles and may be used as a probe and quencher to determine the critical micelle concentration (CMC) of CTAB and SDS. The anti-bacterial activity of chalcone and its cyclized product ABDC was tested in vitro by the disk diffusion assay against two Gram-positive and two Gram-negative bacteria was determined with the reference of standard drug Tetracycline. Results showed that the ABDC is better anti-bacterial agent as compared to chalcone. The anti-bacterial activity was further supported by the quantum chemistry calculation.

  3. Calculating Transition Energy Barriers and Characterizing Activation States for Steps of Fusion

    PubMed Central

    Ryham, Rolf J.; Klotz, Thomas S.; Yao, Lihan; Cohen, Fredric S.

    2016-01-01

    We use continuum mechanics to calculate an entire least energy pathway of membrane fusion, from stalk formation, to pore creation, and through fusion pore enlargement. The model assumes that each structure in the pathway is axially symmetric. The static continuum stalk structure agrees quantitatively with experimental stalk architecture. Calculations show that in a stalk, the distal monolayer is stretched and the stored stretching energy is significantly less than the tilt energy of an unstretched distal monolayer. The string method is used to determine the energy of the transition barriers that separate intermediate states and the dynamics of two bilayers as they pass through them. Hemifusion requires a small amount of energy independently of lipid composition, while direct transition from a stalk to a fusion pore without a hemifusion intermediate is highly improbable. Hemifusion diaphragm expansion is spontaneous for distal monolayers containing at least two lipid components, given sufficiently negative diaphragm spontaneous curvature. Conversely, diaphragms formed from single-component distal monolayers do not expand without the continual injection of energy. We identify a diaphragm radius, below which central pore expansion is spontaneous. For larger diaphragms, prior studies have shown that pore expansion is not axisymmetric, and here our calculations supply an upper bound for the energy of the barrier against pore formation. The major energy-requiring deformations in the steps of fusion are: widening of a hydrophobic fissure in bilayers for stalk formation, splay within the expanding hemifusion diaphragm, and fissure widening initiating pore formation in a hemifusion diaphragm. PMID:26958888

  4. Ferrocenyl-substituted dinuclear Cu(II) complex: Synthesis, spectroscopy, electrochemistry, DFT calculations and catecholase activity

    NASA Astrophysics Data System (ADS)

    Emirik, Mustafa; Karaoğlu, Kaan; Serbest, Kerim; Menteşe, Emre; Yilmaz, Ismail

    2016-02-01

    A new ferrocenyl-substituted heterocyclic hydrazide ligand and its Cu(II) complex were prepared. The DFT calculations were performed to determine the electronic and molecular structures of the title compounds. The electronic spectra were calculated by using time-dependent DFT method, and the transitions were correlated with the molecular orbitals of the compounds. The bands assignments of IR spectra were achieved in the light of the theoretical vibrational spectral data and total energy distribution values calculated at DFT/B3LYP/6-311++G(d,p) level. The redox behaviors of the ferrocene derivatives were investigated by cyclic voltammetry. The compounds show reversible redox couple assignable to Fc+/Fc couple. The copper(II) complex behaves as an effective catalyst towards oxidation of 3,5-di-tert-butylcatechol to its corresponding quinone derivative in DMF saturated with O2. The reaction follows Michaelis-Menten enzymatic reaction kinetics with turnover numbers 2.32 × 103.

  5. Calculating Transition Energy Barriers and Characterizing Activation States for Steps of Fusion.

    PubMed

    Ryham, Rolf J; Klotz, Thomas S; Yao, Lihan; Cohen, Fredric S

    2016-03-08

    We use continuum mechanics to calculate an entire least energy pathway of membrane fusion, from stalk formation, to pore creation, and through fusion pore enlargement. The model assumes that each structure in the pathway is axially symmetric. The static continuum stalk structure agrees quantitatively with experimental stalk architecture. Calculations show that in a stalk, the distal monolayer is stretched and the stored stretching energy is significantly less than the tilt energy of an unstretched distal monolayer. The string method is used to determine the energy of the transition barriers that separate intermediate states and the dynamics of two bilayers as they pass through them. Hemifusion requires a small amount of energy independently of lipid composition, while direct transition from a stalk to a fusion pore without a hemifusion intermediate is highly improbable. Hemifusion diaphragm expansion is spontaneous for distal monolayers containing at least two lipid components, given sufficiently negative diaphragm spontaneous curvature. Conversely, diaphragms formed from single-component distal monolayers do not expand without the continual injection of energy. We identify a diaphragm radius, below which central pore expansion is spontaneous. For larger diaphragms, prior studies have shown that pore expansion is not axisymmetric, and here our calculations supply an upper bound for the energy of the barrier against pore formation. The major energy-requiring deformations in the steps of fusion are: widening of a hydrophobic fissure in bilayers for stalk formation, splay within the expanding hemifusion diaphragm, and fissure widening initiating pore formation in a hemifusion diaphragm.

  6. Use of Activation Technique and MCNP Calculations for Measurement of Fast Neutron Spatial Distribution at the MJ Plasma Focus Device.

    NASA Astrophysics Data System (ADS)

    Bienkowska, B.; Scholz, M.; Wincel, K.; Zaręba, B.

    2008-03-01

    In this paper Plasma-Focus (PF) neutron emission properties have been studied using Monte Carlo calculations for neutron and photon transport. A Thermal Neutron Scaling Factor as a function of angular position of silver activation detectors placed around MJ Plasma Focus (PF-1000) device has been calculated. Detector responses calculated for 2.5 MeV neutrons and neutrons produced by Am-Be calibration source have been obtained .The results have shown the detector response dependence on the kind of calibration neutron source and on local geometrical/structural characteristics of the PF-1000 devices. Thus the proper calibration procedure ought to be performed for correct measurement of neutron yield within Plasma-Focus devices.

  7. Modified Biserial Correlation Coefficients.

    ERIC Educational Resources Information Center

    Kraemer, Helena Chmura

    1981-01-01

    Asymptotic distribution theory of Brogden's form of biserial correlation coefficient is derived and large sample estimates of its standard error obtained. Its relative efficiency to the biserial correlation coefficient is examined. Recommendations for choice of estimator of biserial correlation are presented. (Author/JKS)

  8. Development of the activation analysis calculational methodology for the Spallation Neutron Source (SNS)

    SciTech Connect

    Odano, N.; Johnson, J.O.; Charton, L.A.; Barnes, J.M.

    1998-03-01

    For the design of the proposed Spallation Neutron Source (SNS), activation analyses are required to determine the radioactive waste streams, on-line material processing requirements remote handling/maintenance requirements, potential site contamination and background radiation levels. For the conceptual design of the SNS, the activation analyses were carried out using the high-energy transport code HETC96 coupled with MCNP to generate the required nuclide production rates for the ORIHET95 isotope generation code. ORIHET95 utilizes a matrix-exponential method to study the buildup and decay of activities for any system for which the nuclide production rates are known. In this paper, details of the developed methodology adopted for the activation analyses in the conceptual design of the SNS are presented along with some typical results of the analyses.

  9. Calculations of ADS with deep subcritical uranium active cores - comparison with experiments and predictions

    NASA Astrophysics Data System (ADS)

    Zhivkov, P.; Furman, W.; Stoyanov, Ch

    2014-09-01

    The main characteristics of the neutron field formed within the massive (512 kg) natural uranium target assembly (TA) QUINTA irradiated by deuteron beam of JINR Nuclotron with energies 1,2,4, and 8 GeV as well as the spatial distributions and the integral numbers of (n,f), (n,γ) and (n,xn)- reactions were calculated and compared with experimental data [1] . The MCNPX 27e code with ISABEL/ABLA/FLUKA and INCL4/ABLA models of intra-nuclear cascade (INC) and experimental cross-sections of the corresponding reactions were used. Special attention was paid to the elucidation of the role of charged particles (protons and pions) in the fission of natural uranium of TA QUINTA. Extensive calculations have been done for quasi-infinite (with very small neutron leakage) depleted uranium TA BURAN having mass about 20 t which are intended to be used in experiments at Nuclotron in 2014-2016. As in the case of TA QUINTA which really models the central zone of TA BURAN the total numbers of fissions, produced 239Pu nuclei and total neutron multiplicities are predicted to be proportional to proton or deuteron energy up to 12 GeV. But obtained values of beam power gain are practically constant in studied incident energy range and are approximately four. These values are in contradiction with the experimental result [2] obtained for the depleted uranium core weighting three tons at incident proton energy 0.66 GeV.

  10. Understanding the biological activity of high rate algae ponds through the calculation of oxygen balances.

    PubMed

    Arbib, Zouhayr; de Godos Crespo, Ignacio; Corona, Enrique Lara; Rogalla, Frank

    2017-03-24

    Microalgae culture in high rate algae ponds (HRAP) is an environmentally friendly technology for wastewater treatment. However, for the implementation of these systems, a better understanding of the oxygenation potential and the influence of climate conditions is required. In this work, the rates of oxygen production, consumption, and exchange with the atmosphere were calculated under varying conditions of solar irradiance and dilution rate during six months of operation in a real scale unit. This analysis allowed determining the biological response of these dynamic systems. The rates of oxygen consumption measured were considerably higher than the values calculated based on the organic loading rate. The response to light intensity in terms of oxygen production in the bioreactor was described with one of the models proposed for microalgae culture in dense concentrations. This model is based on the availability of light inside the culture and the specific response of microalgae to this parameter. The specific response to solar radiation intensity showed a reasonable stability in spite of the fluctuations due to meteorological conditions. The methodology developed is a useful tool for optimization and prediction of the performance of these systems.

  11. Calculation of the Slip System Activity in Deformed Zinc Single Crystals Using Digital 3-D Image Correlation Data

    SciTech Connect

    Florando, J; Rhee, M; Arsenlis, A; LeBlanc, M; Lassila, D

    2006-02-21

    A 3-D image correlation system, which measures the full-field displacements in 3 dimensions, has been used to experimentally determine the full deformation gradient matrix for two zinc single crystals. Based on the image correlation data, the slip system activity for the two crystals has been calculated. The results of the calculation show that for one crystal, only the primary slip system is active, which is consistent with traditional theory. The other crystal however, shows appreciable deformation on slip systems other than the primary. An analysis has been conducted which confirms the experimental observation that these other slip system deform in such a manner that the net result is slip which is approximately one third the magnitude and directly orthogonal to the primary system.

  12. Infrared spectra of obscuring dust tori around active galactic nuclei. I - Calculational method and basic trends

    NASA Technical Reports Server (NTRS)

    Pier, Edward A.; Krolik, Julian H.

    1992-01-01

    Using a new 2D radiative transfer algorithm, we have calculated the thermally reradiated infrared spectra of the compact dust tori which are thought to surround many AGN. These tori radiate anisotropically. Face-on tori may be from one-half to a few orders of magnitude brighter than edge-on tori throughout the infrared. Their spectra at nearly all viewing angles are basically 'bumps' which are about 50 percent wider than blackbodies and peak in the mid-infrared at a wavelength determined mainly by the flux of nuclear radiation on the inner edge of the torus. The infrared color temperatures are hotter for face-on tori than edge-on tori by about 100 K. The 10 micron silicate feature often associated with dust can appear in absorption, emission, or not at all. There is a rough tendency for absorption features to be more prominent for edge-on tori than for face-on tori.

  13. Path-counting formulas for generalized kinship coefficients and condensed identity coefficients.

    PubMed

    Cheng, En; Ozsoyoglu, Z Meral

    2014-01-01

    An important computation on pedigree data is the calculation of condensed identity coefficients, which provide a complete description of the degree of relatedness of two individuals. The applications of condensed identity coefficients range from genetic counseling to disease tracking. Condensed identity coefficients can be computed using linear combinations of generalized kinship coefficients for two, three, four individuals, and two pairs of individuals and there are recursive formulas for computing those generalized kinship coefficients (Karigl, 1981). Path-counting formulas have been proposed for the (generalized) kinship coefficients for two (three) individuals but there have been no path-counting formulas for the other generalized kinship coefficients. It has also been shown that the computation of the (generalized) kinship coefficients for two (three) individuals using path-counting formulas is efficient for large pedigrees, together with path encoding schemes tailored for pedigree graphs. In this paper, we propose a framework for deriving path-counting formulas for generalized kinship coefficients. Then, we present the path-counting formulas for all generalized kinship coefficients for which there are recursive formulas and which are sufficient for computing condensed identity coefficients. We also perform experiments to compare the efficiency of our method with the recursive method for computing condensed identity coefficients on large pedigrees.

  14. Coefficients of Effective Length.

    ERIC Educational Resources Information Center

    Edwards, Roger H.

    1981-01-01

    Under certain conditions, a validity Coefficient of Effective Length (CEL) can produce highly misleading results. A modified coefficent is suggested for use when empirical studies indicate that underlying assumptions have been violated. (Author/BW)

  15. Dissociative recombination of HCO/sup +/: Complete active space (CAS) SCF electronic structure calculations

    SciTech Connect

    Kraemer, W.P.; Hazi, A.U.

    1988-06-17

    Laboratory measurements of the dissociative recombination of electrons with HCO/sup /plus// ions were performed using the stationary microwave afterglow technique as well as in a flowing afterglow Langmuir probe (FALP) experiment. CASSCF calculations suggest that the recombination of vibrationally cold HCO/sup /plus// ions with low-energy electrons can only proceed via an indirect reaction mechanism. Three different dissociation channels are in principle available to stabilize the intermediate states formed by electron capture. Dissociation can occur along the repulsive potentials of the X /sup 2/..sigma../sup /plus// and of the first excited /sup 2/..sigma../sup /plus// and /sup 2//Pi/ states of HCO. Different electronic states of CO are produced in the three different dissociation channels and their exothermicities vary from ..delta..E/sub e/ = 7.1 eV for CO (X /sup 1/..sigma../sup /plus//) to ..delta..E/sub e/ = 1.1 eV for CO (a /sup 3//Pi/) and finally to ..delta..E/sub e/ = 0.2 eV for CO (a' /sup 3/..sigma../sup /plus//). 11 refs., 3 figs.

  16. Structure investigation of three hydrazones Schiff's bases by spectroscopic, thermal and molecular orbital calculations and their biological activities.

    PubMed

    Belal, Arafa A M; Zayed, M A; El-Desawy, M; Rakha, Sh M A H

    2015-03-05

    Three Schiff's bases AI (2(1-hydrazonoethyl)phenol), AII (2, 4-dibromo 6-(hydrazonomethyl)phenol) and AIII (2(hydrazonomethyl)phenol) were prepared as new hydrazone compounds via condensation reactions with molar ratio (1:1) of reactants. Firstly by reaction of 2-hydroxy acetophenone solution and hydrazine hydrate; it gives AI. Secondly condensation between 3,5-dibromo-salicylaldehyde and hydrazine hydrate gives AII. Thirdly condensation between salicylaldehyde and hydrazine hydrate gives AIII. The structures of AI-AIII were characterized by elemental analysis (EA), mass (MS), FT-IR and (1)H NMR spectra, and thermal analyses (TG, DTG, and DTA). The activation thermodynamic parameters, such as, ΔE(∗), ΔH(∗), ΔS(∗) and ΔG(∗) were calculated from the TG curves using Coats-Redfern method. It is important to investigate their molecular structures to know the active groups and weak bond responsible for their biological activities. Consequently in the present work, the obtained thermal (TA) and mass (MS) practical results are confirmed by semi-empirical MO-calculations (MOCS) using PM3 procedure. Their biological activities have been tested in vitro against Escherichia coli, Proteus vulgaris, Bacillissubtilies and Staphylococcus aurous bacteria in order to assess their anti-microbial potential.

  17. Structure investigation of three hydrazones Schiff's bases by spectroscopic, thermal and molecular orbital calculations and their biological activities

    NASA Astrophysics Data System (ADS)

    Belal, Arafa A. M.; Zayed, M. A.; El-Desawy, M.; Rakha, Sh. M. A. H.

    2015-03-01

    Three Schiff's bases AI (2(1-hydrazonoethyl)phenol), AII (2, 4-dibromo 6-(hydrazonomethyl)phenol) and AIII (2(hydrazonomethyl)phenol) were prepared as new hydrazone compounds via condensation reactions with molar ratio (1:1) of reactants. Firstly by reaction of 2-hydroxy acetophenone solution and hydrazine hydrate; it gives AI. Secondly condensation between 3,5-dibromo-salicylaldehyde and hydrazine hydrate gives AII. Thirdly condensation between salicylaldehyde and hydrazine hydrate gives AIII. The structures of AI-AIII were characterized by elemental analysis (EA), mass (MS), FT-IR and 1H NMR spectra, and thermal analyses (TG, DTG, and DTA). The activation thermodynamic parameters, such as, ΔE∗, ΔH∗, ΔS∗ and ΔG∗ were calculated from the TG curves using Coats-Redfern method. It is important to investigate their molecular structures to know the active groups and weak bond responsible for their biological activities. Consequently in the present work, the obtained thermal (TA) and mass (MS) practical results are confirmed by semi-empirical MO-calculations (MOCS) using PM3 procedure. Their biological activities have been tested in vitro against Escherichia coli, Proteus vulgaris, Bacillissubtilies and Staphylococcus aurous bacteria in order to assess their anti-microbial potential.

  18. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    DOE PAGES

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

  19. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    SciTech Connect

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.

  20. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    NASA Astrophysics Data System (ADS)

    Zhang, Du; Yang, Weitao

    2016-10-01

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K4), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.

  1. Primary activity measurements with 4pigamma NaI(Tl) counting and Monte Carlo calculated efficiencies.

    PubMed

    Nedjadi, Youcef; Spring, Philippe; Bailat, Claude; Decombaz, Marc; Triscone, Gilles; Gostely, Jean-Jacques; Laedermann, Jean-Pascal; Bochud, François O

    2007-05-01

    The radioactive concentrations of (18)F, (88)Y and (152)Eu solutions and the activity of (222)Rn gas ampoules are measured using a primary method involving 4pigamma NaI(Tl) integral counting with a well-type NaI(Tl) detector and efficiencies computed by Monte Carlo simulations. The simulations use the GEANT code coupled with a routine (sch2for), which generates randomly the decay paths and emissions depending on the decay scheme parameters. The resulting radioactive concentrations of (88)Y, (152)Eu and (18)F are found to agree with those measured with other primary measurement methods, such as 4pi (beta, e, X)-gamma coincidence counting or liquid scintillation counting. Results of the determination of the activity of (222)Rn gas ampoules by this method also match the results of an absolute standardisation technique in which radon is condensed onto a cold surface and its alpha-emissions are detected through an accurately specified solid angle.

  2. Mechanism and activation energy of magnetic skyrmion annihilation obtained from minimum energy path calculations

    NASA Astrophysics Data System (ADS)

    Lobanov, Igor S.; Jónsson, Hannes; Uzdin, Valery M.

    2016-11-01

    The mechanism and activation energy for the annihilation of a magnetic skyrmion is studied by finding the minimum energy path for the transition in a system described by a Heisenberg-type Hamiltonian extended to include dipole-dipole, Dzyaloshinskii-Moriya, and anisotropy interactions so as to represent a Co monolayer on a Pt(111) surface. The annihilation mechanism involves isotropic shrinking of the skyrmion and slow increase of the energy until the transition state is reached after which the energy drops abruptly as the ferromagnetic final state forms. The maximum energy along the minimum energy path, which gives an estimate of the activation energy within the harmonic approximation of transition state theory, is found to be in excellent agreement with direct Langevin dynamics simulations at relatively high temperature carried out by Rohart et al. [Phys. Rev. B 93, 214412 (2016), 10.1103/PhysRevB.93.214412]. The dipole-dipole interaction, the computationally most demanding term in the Hamiltonian, is found to be important but its effect on the stability of the skyrmion and shape of the transition path can be mimicked accurately by reducing the anisotropy constant in the Hamiltonian.

  3. CALCULATING SEPARATE MAGNETIC FREE ENERGY ESTIMATES FOR ACTIVE REGIONS PRODUCING MULTIPLE FLARES: NOAA AR11158

    SciTech Connect

    Tarr, Lucas; Longcope, Dana; Millhouse, Margaret

    2013-06-10

    It is well known that photospheric flux emergence is an important process for stressing coronal fields and storing magnetic free energy, which may then be released during a flare. The Helioseismic and Magnetic Imager (HMI) on board the Solar Dynamics Observatory (SDO) captured the entire emergence of NOAA AR 11158. This region emerged as two distinct bipoles, possibly connected underneath the photosphere, yet characterized by different photospheric field evolutions and fluxes. The combined active region complex produced 15 GOES C-class, two M-class, and the X2.2 Valentine's Day Flare during the four days after initial emergence on 2011 February 12. The M and X class flares are of particular interest because they are nonhomologous, involving different subregions of the active region. We use a Magnetic Charge Topology together with the Minimum Current Corona model of the coronal field to model field evolution of the complex. Combining this with observations of flare ribbons in the 1600 A channel of the Atmospheric Imaging Assembly on board SDO, we propose a minimization algorithm for estimating the amount of reconnected flux and resulting drop in magnetic free energy during a flare. For the M6.6, M2.2, and X2.2 flares, we find a flux exchange of 4.2 Multiplication-Sign 10{sup 20} Mx, 2.0 Multiplication-Sign 10{sup 20} Mx, and 21.0 Multiplication-Sign 10{sup 20} Mx, respectively, resulting in free energy drops of 3.89 Multiplication-Sign 10{sup 30} erg, 2.62 Multiplication-Sign 10{sup 30} erg, and 1.68 Multiplication-Sign 10{sup 32} erg.

  4. Spatial correlation coefficient images for ultrasonic detection.

    PubMed

    Cepel, Raina; Ho, K C; Rinker, Brett A; Palmer, Donald D; Lerch, Terrence P; Neal, Steven P

    2007-09-01

    In ultrasonics, image formation and detection are generally based on signal amplitude. In this paper, we introduce correlation coefficient images as a signal-amplitude independent approach for image formation. The correlation coefficients are calculated between A-scans digitized at adjacent measurement positions. In these images, defects are revealed as regions of high or low correlation relative to the background correlations associated with noise. Correlation coefficient and C-scan images are shown to demonstrate flat-bottom-hole detection in a stainless steel annular ring and crack detection in an aluminum aircraft structure.

  5. Spreading coefficients of aliphatic hydrocarbons on water

    SciTech Connect

    Takii, Taichi; Mori, Y.H. . Dept. of Mechanical Engineering)

    1993-11-01

    Experiments have been performed to determine the equilibrium spreading coefficients of some aliphatic hydrocarbons (C[sub 6]C[sub 10]) on water. The thickness of a discrete lens of each hydrocarbon sample floating on a stagnant water pool was measured interferometrically and used to calculate the spreading coefficient of the hydrocarbon with the aid of Langmuir's capillarity theory. The dependences of the spreading coefficient, thus observed, on temperature (0--50 C) and on the number of carbon atoms in the hydrocarbon molecule are in qualitative agreement with the predictions based on the Lifshitz theory of van der Waals forces.

  6. Saponins from Panax bipinnatifidus Seem.: New strategy of extraction, isolation, and evaluation of tyrosinase inhibitory activity based on mathematical calculations.

    PubMed

    Zhang, Yuchi; Shi, Chong; Liu, Chunming; Yu, Min; Qi, Yanjuan; Li, Sainan

    2016-12-15

    A hyphenated accelerated solvent extraction (ASE) technique coupled with centrifugal partition chromatography (CPC), ultra high performance liquid chromatography (UPLC), and mass spectrometry (MS) was established. The CPC fractions were prepared using the hyphenated technique. Subsequently, tyrosinase inhibitory activities of the CPC fractions were experimentally evaluated, and the activities of individual components were calculated theoretically. This new approach was applied to saponin fractions obtained from 10.0g of raw Panax bipinnatifidus Seem. via a biphasic solvent system of ethyl acetate/n-butanol/methanol/water (2:3:2:5, v/v/v/v). The CPC fractions monitoring was performed using an online UPLC/PDA system at 5-min intervals. The tyrosinase inhibitory activities of all fractions were analysed using the fluorescence method. Mathematical calculations indicated that the inhibition rates of the ginsenosides Rh1, Rh2, Rg1, Rg2, and chikusetsusaponin L5 were all above 50.00%, showing potential for further development. The results were confirmed by comparison with authentic standards.

  7. Regional patterns of hydrothermal alteration of sediments as interpreted from seafloor reflection coefficients, Middle Valley, Juan De Fuca Ridge

    NASA Astrophysics Data System (ADS)

    Rohr, Kristin M. M.; Schmidt, Ulrike; Groschel-Becker, Henrike

    1993-09-01

    Reflection coefficients of the seafloor have been calculated from three multi-channel seismic reflection profiles across Middle Valley of the Juan de Fuca ridge. Seafloor reflection coefficients in this sedimented rift valley are high over an active hydrothermal vent and adjacent to major offset faults. Comparison of our measurements to drilling results from Leg 139 shows that high reflection coefficients over an active vent mound are produced by cemented sediments. Large reflection coefficients adjacent to major faults may have a similar origin and indicate that ongoing faulting creates pathways for hydrothermal fluids which alter the sediments and result in higher densities and velocities. Since 30 Hz seismic energy responds to the top 50 m of sediments, we are looking at the integrated response of hydrothermal alteration over tens of thousands of years. This is the first time seafloor reflection coefficients have been used to identify highly altered sediments in a region of deep-water hydrothermal activity.

  8. Activation Energy Calculations for the Portevin-Le Chatelier Effect in Nimonic 263 Superalloy

    NASA Astrophysics Data System (ADS)

    Han, G. M.; Tian, C. G.; Chu, Z. K.; Cui, C. Y.; Hu, Z. Q.; Sun, X. F.

    2015-10-01

    The Portevin-Le Chatelier (PLC) effect in the Nimonic 263 superalloy was investigated by tensile test in a wide temperature range, from room temperature to 1033 K (760 °C), and at strain rates between 0.1 and 4 × 10-4 s-1. Types A, B, and C serrations were observed depending upon the test temperatures and strain rates. The activation energy ( Q) for serrated flow was determined by employing various methodologies for T < 723 K (450 °C), where a normal PLC effect was observed. The value of Q was found to be independent of the method employed. The average Q value of 70 KJ/mol was found to be in agreement with that for diffusion of substitutional solutes such as Cr and Mo in a Ni matrix by pipe diffusion. At temperatures ranging from 723 K to 923 K (450 °C to 650 °C), type C serrations and an inverse PLC effect were noticed, which may be caused by unlocking process.

  9. Unrestricted disposal of minimal activity levels of radioactive wastes: exposure and risk calculations

    SciTech Connect

    Fields, D.E.; Emerson, C.J.

    1984-08-01

    The US Nuclear Regulatory Commission is currently considering revision of rule 10 CFR Part 20, which covers disposal of solid wastes containing minimal radioactivity. In support of these revised rules, we have evaluated the consequences of disposing of four waste streams at four types of disposal areas located in three different geographic regions. Consequences are expressed in terms of human exposures and associated health effects. Each geographic region has its own climate and geology. Example waste streams, waste disposal methods, and geographic regions chosen for this study are clearly specified. Monetary consequences of minimal activity waste disposal are briefly discussed. The PRESTO methodology was used to evaluate radionuclide transport and health effects. This methodology was developed to assess radiological impacts to a static local population for a 1000-year period following disposal. Pathways and processes of transit from the trench to exposed populations included the following considerations: groundwater transport, overland flow, erosion, surface water dilution, resuspension, atmospheric transport, deposition, inhalation, and ingestion of contaminated beef, milk, crops, and water. 12 references, 2 figures, 8 tables.

  10. Structure-activity correlations for organophosphorus ester anticholinesterases. Part 2: CNDO/2 calculations applied to ester hydrolysis rates

    NASA Technical Reports Server (NTRS)

    Johnson, H.; Kenley, R. A.; Rynard, C.; Golub, M. A.

    1984-01-01

    Quantitative structure-activity relationships are presented for the hydrolysis of organophosphorus esters, RR'P(O)X, where R and R' are alkyl and/or alkoxy groups and X is fluorine, chlorine or a phenoxy group. CNDO/2 calculations provide values for molecular parameters that correlate with alkaline hydrolysis rates. For each subset of esters with the same leaving group, X, the CNDO-derived net atomic charge at the central phosphorus atom correlates well with the alkaline hydrolysis rate constants. For the whole set of esters with different leaving groups, equations are derived that relate charge, orbital energy and bond order to the hydrolysis rate constants.

  11. A comparison of assessment methods of hand activity and force for use in calculating the ACGIH(R) hand activity level (HAL) TLV(R).

    PubMed

    Wurzelbacher, Steve; Burt, Susan; Crombie, Ken; Ramsey, Jessica; Luo, Lian; Allee, Steve; Jin, Yan

    2010-07-01

    This article compares several methods that were used for determining hand activity level and force in a large prospective ergonomics study. The first goal of this analysis was to determine the degree of correlation between hand activity/ force ratings using different assessment methods. The second goal was to determine if the hand activity/force methods were functionally equivalent for the purpose of calculating the ACGIH(R) hand activity level (HAL) threshold limit value (TLV(R)). A final goal was to investigate reasons for potential differences between methods. More than 700 task analyses were conducted on 484 workers at three study locations. Hand activity was assessed by two methods, including a trained observer on site using a 10-point visual analog scale for hand activity level and by offsite video analysis of the same task to calculate the frequency of exertions and the work/recovery ratio. Hand force was assessed by two on-site methods: ratings of perceived exertion (RPE) using a modified Borg CR-10 scale by a trained observer and RPE by the worker performing the task. The two methods for assessing hand activity level were correlated (Spearman rank = 0.49) and produced main TLV result categories (below Action Limit, Action Limit, TLV) with percent of exact agreement ranging from 71 to 91% and weighted Kappa ranging from 0.61 to 0.75. The two RPE methods for assessing hand force were correlated (Spearman rank ranging from 0.47 to 0.69) and produced TLVs with percent of exact agreement ranging from 64 to 83% and weighted Kappa ranging from 0.52 to 0.62. Differences between methods may be explained by a number of task and subject variables that were significantly associated with higher levels of hand activity and force. In summary, this study found substantial agreement between two methods for assessing hand activity level and moderate agreement between two methods for assessing hand force.

  12. Measuring Seebeck Coefficient

    NASA Technical Reports Server (NTRS)

    Snyder, G. Jeffrey (Inventor)

    2015-01-01

    A high temperature Seebeck coefficient measurement apparatus and method with various features to minimize typical sources of errors is described. Common sources of temperature and voltage measurement errors which may impact accurate measurement are identified and reduced. Applying the identified principles, a high temperature Seebeck measurement apparatus and method employing a uniaxial, four-point geometry is described to operate from room temperature up to 1300K. These techniques for non-destructive Seebeck coefficient measurements are simple to operate, and are suitable for bulk samples with a broad range of physical types and shapes.

  13. Shear viscosity coefficient of liquid lanthanides

    SciTech Connect

    Patel, H. P. Thakor, P. B. Prajapati, A. V.; Sonvane, Y. A.

    2015-05-15

    Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

  14. MATLAB-based program for optimization of quantum cascade laser active region parameters and calculation of output characteristics in magnetic field

    NASA Astrophysics Data System (ADS)

    Smiljanić, J.; Žeželj, M.; Milanović, V.; Radovanović, J.; Stanković, I.

    2014-03-01

    supporting MATLAB version R2010a or higher. RAM: Minimum required is 1 GB. Memory usage increases for less intense magnetic fields. Classification: 15. Nature of problem: The nature of the problem is to provide an efficient numerical algorithm implementation for optimization of GaAs/AlGaAs QCL active region parameters and calculation of output properties in the magnetic field. Solution method: The optimization of the QCL laser performance at selected wavelength is performed at entire free-parameters space using simulated annealing algorithm. The scattering rates are calculated in the presence and without magnetic field and used as coefficients in rate equations. The standard MATLAB procedures were used to solve iteratively this system of equations and obtain distribution of electron densities over electronic states. Restrictions: The machine must provide the necessary main memory which decreases roughly quadratically with the increase of the magnetic field intensity. Running time: Optimization time on Intel 3 GHz processor is about 2×104 s. The calculation time of laser output properties for values set automatically in GUI is 5×104 s.

  15. Activation Energy Calculations for Formamide-TiO2 and Formamide-Pt Interactions in the Presence of Water.

    PubMed

    Dushanov, E; Kholmurodov, Kh; Yasuoka, K

    2013-01-01

    Formamide contains the four elements (C, H, O, and N) most required for life and it is attractive as a potential prebiotic starting material for nucleobase synthesis. In the presence of catalysts (for example, TiO2) and with moderate heating, formamide can pass surface energy barriers, yielding a complete set of nucleic bases and acyclonucleosides, and favoring both phosphorylations and transphosphorylations necessary for life. In the reaction mechanism, interaction with water seems to be an essential factor for the formamide molecule to function. In this paper, a formamide-water solution on a TiO$_2$ (anatase) surface is simulated using the molecular dynamics method, and activation energy calculations are performed for the temperature range of T = 250 K to T = 400 K. A correlation is established between the diffusion and density profiles for the formamide and water molecules on an anatase surface. Also, the calculated activation energies of the formamide-water-anatase and formamide-water-platinum systems are compared. A comparative analysis is performed of the behavior of formamide-water and ethanol-water interaction on the same (anatase and platinum) surfaces.

  16. Activation Energy Calculations for Formamide–TiO2 and Formamide–Pt Interactions in the Presence of Water

    PubMed Central

    Dushanov, E; Kholmurodov, Kh; Yasuoka, K

    2013-01-01

    Formamide contains the four elements (C, H, O, and N) most required for life and it is attractive as a potential prebiotic starting material for nucleobase synthesis. In the presence of catalysts (for example, TiO2) and with moderate heating, formamide can pass surface energy barriers, yielding a complete set of nucleic bases and acyclonucleosides, and favoring both phosphorylations and transphosphorylations necessary for life. In the reaction mechanism, interaction with water seems to be an essential factor for the formamide molecule to function. In this paper, a formamide–water solution on a TiO$_2$ (anatase) surface is simulated using the molecular dynamics method, and activation energy calculations are performed for the temperature range of T = 250 K to T = 400 K. A correlation is established between the diffusion and density profiles for the formamide and water molecules on an anatase surface. Also, the calculated activation energies of the formamide–water–anatase and formamide–water–platinum systems are compared. A comparative analysis is performed of the behavior of formamide–water and ethanol–water interaction on the same (anatase and platinum) surfaces. PMID:23802018

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

    PubMed

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

    2014-09-28

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

  18. Temporal correlation coefficient for directed networks.

    PubMed

    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.

  19. The Role of an Active Site Mg2+ in HDV Ribozyme Self-Cleavage: Insights from QM/MM Calculations

    PubMed Central

    Mlýnský, Vojtěch; Šponer, Jiří

    2014-01-01

    The hepatitis delta virus (HDV) ribozyme is a catalytic RNA motif embedded in the human pathogenic HDV RNA. It catalyzes self-cleavage of its sugar-phosphate backbone with direct participation of the active site cytosine C75. Biochemical and structural data support a general acid role of C75. Here, we used hybrid quantum mechanical/molecular mechanical (QM/MM) calculations to probe the reaction mechanism and changes in Gibbs energy along the ribozyme's reaction pathway with an N3-protonated C75H+ in the active site, which acts as the general acid, and a partially hydrated Mg2+ ion with one deprotonated, inner-shell coordinated water molecule that acts as the general base. We followed eight reaction paths with distinct position and coordination of the catalytically important active site Mg2+ ion. For six of them, we observed feasible activation barriers ranging from 14.2 to 21.9 kcal/mol, indicating that the specific position of the Mg2+ ion in the active site is predicted to strongly affect the kinetics of self-cleavage. The deprotonation of the U-1(2′-OH) nucleophile and the nucleophilic attack of the resulting U-1(2′-O−) on the scissile phosphodiester are found to be separate steps, as deprotonation precedes the nucleophilic attack. This sequential mechanism of the HDV ribozyme differs from the concerted nucleophilic activation and attack suggested for the hairpin ribozyme. We estimated the pKa of the U-1(2′-OH) group to range from 8.8 to 11.2, suggesting that the pKa is lowered by several units from that of a free ribose, comparable to and most likely smaller than the pKa of the solvated active site Mg2+ ion. Our results thus support the notion that the structure of the HDV ribozyme, and particularly the positioning of the active site Mg2+ ion, facilitates deprotonation and activation of the 2′-OH nucleophile. PMID:25412464

  20. Ionic molal conductivities, activity coefficients, and dissociation constants of HAsO42− and H2AsO4− from 5 to 90°C and ionic strengths from 0.001 up to 3 mol kg−1 and applications in natural systems

    USGS Publications Warehouse

    Zhu, Xiangyu; Nordstrom, D. Kirk; McCleskey, R. Blaine; Wang, Rucheng

    2016-01-01

    Arsenic is known to be one of the most toxic inorganic elements, causing worldwide environmental contamination. However, many fundamental properties related to aqueous arsenic species are not well known which will inhibit our ability to understand the geochemical behavior of arsenic (e.g. speciation, transport, and solubility). Here, the electrical conductivity of Na2HAsO4 solutions has been measured over the concentration range of 0.001–1 mol kg−1 and the temperature range of 5–90°C. Ionic strength and temperature-dependent equations were derived for the molal conductivity of HAsO42−and H2AsO4− aqueous ions. Combined with speciation calculations and the approach used by McCleskey et al. (2012b), these equations can be used to calculate the electrical conductivities of arsenic-rich waters having a large range of effective ionic strengths (0.001–3 mol kg−1) and temperatures (5–90°C). Individual ion activity coefficients for HAsO42− and H2AsO4− in the form of the Hückel equation were also derived using the mean salt method and the mean activity coefficients of K2HAsO4 (0.001–1 mol kg−1) and KH2AsO4 (0.001–1.3 mol kg−1). A check on these activity coefficients was made by calculating mean activity coefficients for Na2HAsO4 and NaH2AsO4 solutions and comparing them to measured values. At the same time Na-arsenate complexes were evaluated. The NaH2AsO40 ion pair is negligible in NaH2AsO4 solutions up to 1.3 mol kg−1. The NaHAsO4− ion pair is important in NaHAsO4 solutions >0.1 mol kg−1 and the formation constant of 100.69 was confirmed. The enthalpy, entropy, free energy and heat capacity for the second and third arsenic acid dissociation reactions were calculated from pH measurements. These properties have been incorporated into a widely used geochemical calculation code WATEQ4F and applied to natural arsenic waters. For arsenic spiked water samples from Yellowstone National Park, the mean difference between the

  1. The effect of vertical velocity probability distribution shape on cloud activation of aerosols: off-line calculations

    NASA Astrophysics Data System (ADS)

    Tonttila, J.; Romakkaniemi, S.; Räisänen, P.; Kokkola, H.; Järvinen, H.

    2012-04-01

    Off-line calculations of cloud activation of aerosols using a probability density function (PDF) for vertical velocity (w) are performed. The focus is on the variation of the shape of the PDF using two functional formulations: the Normal distribution PDF and the Pearson type IV PDF. The Normal distribution provides a familiar example, as it has been widely used to approximate vertical velocity distributions in numerous applications, including climate models. Pearson type IV distribution provides an alternative that, to our knowledge, has not been employed before to describe the vertical velocity PDF. The advantage of the Pearson distribution is its versatility in representing skewed and more peaked distribution shapes compared to the Normal distribution, though this is obtained at the expense of increased mathematical complexity. The experiments are performed using a box model, in which the environmental conditions, including the aerosol size distribution (bi-modal) and chemical composition (ammonium-sulphate particles) are prescribed as constants. Measured size distributions comprising clean and polluted cases are used. Cloud activation of aerosols is calculated by integrating over the positive side of the PDF of w, which yields the mean number of activated particles (Nact). The mean, variance, and skewness of the PDFs along with the type of the PDF itself are altered in order to explore the effect of the PDF shape on the activation process. All experiments are repeated for three well-documented activation parameterizations: Lin & Leaitch, Abdul-Razzak & Ghan and Fountoukis & Nenes. The results show that for symmetric distributions of w (skewness = 0) there is a maximum difference of 10-15 % in Nact between the cases with w given by the Normal distribution, and the more peaked Pearson distribution. The largest differences are seen for the most polluted cases. Nact in clean cases will saturate rather quickly with respect to the maximum supersaturation and, hence

  2. Heat transfer coefficient of cryotop during freezing.

    PubMed

    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).

  3. Determination of activity coefficient of lanthanum chloride in molten LiCl-KCl eutectic salt as a function of cesium chloride and lanthanum chloride concentrations using electromotive force measurements

    NASA Astrophysics Data System (ADS)

    Bagri, Prashant; Simpson, Michael F.

    2016-12-01

    The thermodynamic behavior of lanthanides in molten salt systems is of significant scientific interest for the spent fuel reprocessing of Generation IV reactors. In this study, the apparent standard reduction potential (apparent potential) and activity coefficient of LaCl3 were determined in a molten salt solution of eutectic LiCl-KCl as a function of concentration of LaCl3. The effect of adding up to 1.40 mol % CsCl was also investigated. These properties were determined by measuring the open circuit potential of the La-La(III) redox couple in a high temperature molten salt electrochemical cell. Both the apparent potential and activity coefficient exhibited a strong dependence on concentration. A low concentration (0.69 mol %) of CsCl had no significant effect on the measured properties, while a higher concentration (1.40 mol %) of CsCl caused an increase (become more positive) in the apparent potential and activity coefficient at the higher range of LaCl3 concentrations.

  4. A novel method for measuring polymer-water partition coefficients.

    PubMed

    Zhu, Tengyi; Jafvert, Chad T; Fu, Dafang; Hu, Yue

    2015-11-01

    Low density polyethylene (LDPE) often is used as the sorbent material in passive sampling devices to estimate the average temporal chemical concentration in water bodies or sediment pore water. To calculate water phase chemical concentrations from LDPE concentrations accurately, it is necessary to know the LDPE-water partition coefficients (KPE-w) of the chemicals of interest. However, even moderately hydrophobic chemicals have large KPE-w values, making direct measurement experimentally difficult. In this study we evaluated a simple three phase system from which KPE-w can be determined easily and accurately. In the method, chemical equilibrium distribution between LDPE and a surfactant micelle pseudo-phase is measured, with the ratio of these concentrations equal to the LDPE-micelle partition coefficient (KPE-mic). By employing sufficient mass of polymer and surfactant (Brij 30), the mass of chemical in the water phase remains negligible, albeit in equilibrium. In parallel, the micelle-water partition coefficient (Kmic-w) is determined experimentally. KPE-w is the product of KPE-mic and Kmic-w. The method was applied to measure values of KPE-w for 17 polycyclic aromatic hydrocarbons, 37 polychlorinated biphenyls, and 9 polybrominated diphenylethers. These values were compared to literature values. Mass fraction-based chemical activity coefficients (γ) were determined in each phase and showed that for each chemical, the micelles and LDPE had nearly identical affinity.

  5. Experimental Influence Coefficients and Vibration Modes

    NASA Technical Reports Server (NTRS)

    Weidman, Deene J.; Kordes, Eldon E.

    1959-01-01

    Test results are presented for both symmetrical and antisymmetrical static loading of a wing model mounted on a three-point support system. The first six free-free vibration modes were determined experimentally. A comparison is made of the symmetrical nodal patterns and frequencies with the symmetrical nodal patterns and frequencies calculated from the experimental influence coefficients.

  6. Design, synthesis, characterization, quantum-chemical calculations and anti-inflammatory activity of novel series of thiophene derivatives

    NASA Astrophysics Data System (ADS)

    Helal, M. H.; Salem, M. A.; Gouda, M. A.; Ahmed, N. S.; El-Sherif, A. A.

    2015-08-01

    Interaction of 1-(4-morpholinophenyl)ethanone 1 with either malononitrile or ethyl cyanoacetate 2 afforded Knoevenagel-Cope product 3. In subsequent treatment of 3 with sulfur, the 2-aminothiophene derivatives (4a, 4b) are formed under basic conditions. The solvent-free reaction of thiophene derivative 4a with ethyl cyanoacetate afforded thieno[2,3-d][1,3]oxazine derivative 6. The base catalyzed condensation of 2-aminothiophene derivative (4a) with ethyl cyanoacetate afforded N-(thieno-2-yl) cyanoacetamide derivative 7. The latter was used to synthesize different heterocyclic derivatives comprising, pyridine and coumarin rings. Also, several substituted thieno[2,3-d]pyrimidines have been prepared from reaction of 2-aminothiophene-3-carbonitrile 4b with some electrophilic reagents. The structure of the newly compounds were confirmed on the basis of elemental analysis and spectral data. The molecular modeling of the synthesized compounds has been drawn and their molecular parameters were calculated. Also, valuable information is obtained from calculation of the molecular parameters including electronegativity, net dipole moment of the compounds, total energy, electronic energy, binding energy, HOMO and LUMO energy. Evaluation of anti-inflammatory activity of the tested compounds was performed in albino rats by producing carrageenan induced paw oedema and measuring the zone of inflammation at different time intervals i.e. 1, 2, 3 and 4 h after carrageenan injection. Results indicated that most of the tested compounds showed moderate to good activity comparable to indomethacin. Also, compound 16 with additional morpholine ring beside the thiophene ring inhibits carrageenan induced paw oedema more than the standard indomethacin drug at all the time scales studied. Thus, compound 16 is considered as a promising compound for further modification to obtain clinically useful anti-inflammatory agent.

  7. Accurate Monte Carlo modeling of cyclotrons for optimization of shielding and activation calculations in the biomedical field

    NASA Astrophysics Data System (ADS)

    Infantino, Angelo; Marengo, Mario; Baschetti, Serafina; Cicoria, Gianfranco; Longo Vaschetto, Vittorio; Lucconi, Giulia; Massucci, Piera; Vichi, Sara; Zagni, Federico; Mostacci, Domiziano

    2015-11-01

    Biomedical cyclotrons for production of Positron Emission Tomography (PET) radionuclides and radiotherapy with hadrons or ions are widely diffused and established in hospitals as well as in industrial facilities and research sites. Guidelines for site planning and installation, as well as for radiation protection assessment, are given in a number of international documents; however, these well-established guides typically offer analytic methods of calculation of both shielding and materials activation, in approximate or idealized geometry set up. The availability of Monte Carlo codes with accurate and up-to-date libraries for transport and interactions of neutrons and charged particles at energies below 250 MeV, together with the continuously increasing power of nowadays computers, makes systematic use of simulations with realistic geometries possible, yielding equipment and site specific evaluation of the source terms, shielding requirements and all quantities relevant to radiation protection. In this work, the well-known Monte Carlo code FLUKA was used to simulate two representative models of cyclotron for PET radionuclides production, including their targetry; and one type of proton therapy cyclotron including the energy selection system. Simulations yield estimates of various quantities of radiological interest, including the effective dose distribution around the equipment, the effective number of neutron produced per incident proton and the activation of target materials, the structure of the cyclotron, the energy degrader, the vault walls and the soil. The model was validated against experimental measurements and comparison with well-established reference data. Neutron ambient dose equivalent H*(10) was measured around a GE PETtrace cyclotron: an average ratio between experimental measurement and simulations of 0.99±0.07 was found. Saturation yield of 18F, produced by the well-known 18O(p,n)18F reaction, was calculated and compared with the IAEA recommended

  8. Benchmark test of transport calculations of gold and nickel activation with implications for neutron kerma at Hiroshima.

    PubMed

    Hoshi, M; Hiraoka, M; Hayakawa, N; Sawada, S; Munaka, M; Kuramoto, A; Oka, T; Iwatani, K; Shizuma, K; Hasai, H

    1992-11-01

    A benchmark test of the Monte Carlo neutron and photon transport code system (MCNP) was performed using a 252Cf fission neutron source to validate the use of the code for the energy spectrum analyses of Hiroshima atomic bomb neutrons. Nuclear data libraries used in the Monte Carlo neutron and photon transport code calculation were ENDF/B-III, ENDF/B-IV, LASL-SUB, and ENDL-73. The neutron moderators used were granite (the main component of which is SiO2, with a small fraction of hydrogen), Newlight [polyethylene with 3.7% boron (natural)], ammonium chloride (NH4Cl), and water (H2O). Each moderator was 65 cm thick. The neutron detectors were gold and nickel foils, which were used to detect thermal and epithermal neutrons (4.9 eV) and fast neutrons (> 0.5 MeV), respectively. Measured activity data from neutron-irradiated gold and nickel foils in these moderators decreased to about 1/1,000th or 1/10,000th, which correspond to about 1,500 m ground distance from the hypocenter in Hiroshima. For both gold and nickel detectors, the measured activities and the calculated values agreed within 10%. The slopes of the depth-yield relations in each moderator, except granite, were similar for neutrons detected by the gold and nickel foils. From the results of these studies, the Monte Carlo neutron and photon transport code was verified to be accurate enough for use with the elements hydrogen, carbon, nitrogen, oxygen, silicon, chlorine, and cadmium, and for the incident 252Cf fission spectrum neutrons.

  9. Calculation of effective dose.

    PubMed

    McCollough, C H; Schueler, B A

    2000-05-01

    The concept of "effective dose" was introduced in 1975 to provide a mechanism for assessing the radiation detriment from partial body irradiations in terms of data derived from whole body irradiations. The effective dose is the mean absorbed dose from a uniform whole-body irradiation that results in the same total radiation detriment as from the nonuniform, partial-body irradiation in question. The effective dose is calculated as the weighted average of the mean absorbed dose to the various body organs and tissues, where the weighting factor is the radiation detriment for a given organ (from a whole-body irradiation) as a fraction of the total radiation detriment. In this review, effective dose equivalent and effective dose, as established by the International Commission on Radiological Protection in 1977 and 1990, respectively, are defined and various methods of calculating these quantities are presented for radionuclides, radiography, fluoroscopy, computed tomography and mammography. In order to calculate either quantity, it is first necessary to estimate the radiation dose to individual organs. One common method of determining organ doses is through Monte Carlo simulations of photon interactions within a simplified mathematical model of the human body. Several groups have performed these calculations and published their results in the form of data tables of organ dose per unit activity or exposure. These data tables are specified according to particular examination parameters, such as radiopharmaceutical, x-ray projection, x-ray beam energy spectra or patient size. Sources of these organ dose conversion coefficients are presented and differences between them are examined. The estimates of effective dose equivalent or effective dose calculated using these data, although not intended to describe the dose to an individual, can be used as a relative measure of stochastic radiation detriment. The calculated values, in units of sievert (or rem), indicate the amount of

  10. A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

    USGS Publications Warehouse

    Plummer, L.N.; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

    1988-01-01

    The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

  11. Synthesis, molecular structure, theoretical calculation, DNA/protein interaction and cytotoxic activity of manganese(III) complex with 8-hydroxyquinoline.

    PubMed

    Thamilarasan, V; Sengottuvelan, N; Sudha, A; Srinivasan, P; Siva, A

    2015-01-01

    Manganese(III) complex (1) [Mn(8-hq)3] (where 8-hq=8-hydroxyquinoline) has been synthesized and characterized by elemental, spectral (UV-vis, FT-IR) and thermal analysis. The structure of complex (1) has been determined by single crystal X-ray diffraction studies and the configuration around manganese(III) ion was elongated octahedral coordination geometry. Density functional theory calculations were performed for ligand and its complex. Binding studies of ligand and complex 1 with calf thymus DNA (CT-DNA) was investigated by absorption, fluorescence, circular dichroic (CD) spectroscopy and viscosity measurements. Absorption spectral studies revealed that ligand and complex 1 binds to DNA groove and its intrinsic binding strength has been found to be 2.57×10(4) and 2.91×10(4)M(-1). A molecular docking study confirm that the complex 1 is a minor groove binder and was stabilized through hydrogen bonding interactions. Complex 1 exhibits a good binding propensity to bovine serum albumin (BSA) protein. The in vitro cytotoxicity study of complex 1 on breast cancer cell line (MCF-7) indicate that it has the potential to act as effective anticancer drug, with IC50 values of 3.25μM. The ligand and its complex have been screened for antimicrobial activities and the complex showed better antimicrobial activity than the free ligand.

  12. Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

    PubMed

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

    2016-02-15

    The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems.

  13. Diffusion coefficient of three-dimensional Yukawa liquids

    SciTech Connect

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

    2013-11-15

    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.

  14. Kinetic theory of the interdiffusion coefficient in dense plasmas

    SciTech Connect

    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.

  15. Polymer-water partition coefficients in polymeric passive samplers.

    PubMed

    Asgarpour Khansary, Milad; Shirazian, Saeed; Asadollahzadeh, Mehdi

    2017-01-01

    Passive samplers are of the most applied methods and tools for measuring concentration of hydrophobic organic compounds in water (c 1(W) ) in which the polymer-water partition coefficients (D) are of fundamental importance for reliability of measurements. Due to the cost and time associated with the experimental researches, development of a predictive method for estimation and evaluation of performance of polymeric passive samplers for various hydrophobic organic compounds is highly needed and valuable. For this purpose, in this work, following the fundamental chemical thermodynamic equations governing the concerned local equilibrium, successful attempts were made to establish a theoretical model of polymer-water partition coefficients. Flory-Huggins model based on the Hansen solubility parameters was used for calculation of activity coefficients. The method was examined for reliability of calculations using collected data of three polymeric passive samplers and ten compounds. A regression model of form ln(D) = 0.707ln(c 1(p) ) - 2.7391 with an R (2)  = 0.9744 was obtained to relate the polymer-water partition coefficients (D) and concentration of hydrophobic organic compounds in passive sampler (c 1(p) ). It was also found that polymer-water partition coefficients are related to the concentration of hydrophobic organic compounds in water (c 1(W) ) as ln(D) = 2.412ln(c 1(p) ) - 9.348. Based on the results, the tie lines of concentration for hydrophobic organic compounds in passive sampler (c 1(p) ) and concentration of hydrophobic organic compounds in water (c 1(W) ) are in the form of ln(c 1(W) ) = 0.293ln(c 1(p) ) + 2.734. The composition of water sample and the interaction parameters of dissolved compound-water and dissolved compound-polymer, temperature, etc. actively influence the values of partition coefficient. The discrepancy observed over experimental data can be simply justified based on the local condition of sampling sites which alter

  16. Evaluation of DOE radionuclide solubility data and selected retardation parameters: description of calculational and confirmatory experimental activities

    SciTech Connect

    Kelmers, A.D.; Clark, R.J.; Cutshall, N.H.; Johnson, J.S.; Kessler, J.H.

    1983-12-31

    An experimentally oriented program has been initiated to support the NRC analysis and licensing activities related to high-level nuclear waste repositories. The program will allow the NRC to independently confirm key geochemical values used in the site performance assessments submitted by the DOE candidate repository site projects. Key radionuclide retardation factor values, particularly radionuclide solubility and sorption values under site specific geochemical conditions, are being confirmed. The initial efforts are being directed toward basalt rock/groundwater systems relevant to the BWIP candidate site in the Pasco Basin. Future work will consider tuff (NNWSI candidate site in Yucca Mountain) and salt (unspecified ONWI bedded or domal salt sites) rock/groundwater systems. Initial experimental results with technetium have confirmed the BWIP values for basalt/groundwater systems under oxic redox conditions: high solubility and no sorption. Under reducing redox conditions, however, the experimental work did not confirm the proposed technetium values recommended by BWIP. In the presence of hydrazine to establish reducing conditions, an apparent solubility limit for technetium of about 5E-7 mol/L was encountered; BWIP recommended calculated values of 1E-12 or greater than or equal to 1E-14 mol/L. Experimental evidence concerning sorption of reduced technetium species is incomplete at this time. Equilibrium speciation and saturation indices were calculated for well water data sets from BWIP using the computer code PHREEQUE. Oversaturation was indicated for hematite and quartz in all data sets. Near surface samples were undersaturated with respect to calcite, but most deep samples were oversaturated with respect to calcite and other carbonate minerals.

  17. Radiative transfer calculations of ultra-relativistic shock breakout in circumstellar medium: Dependence on the central engine activity

    NASA Astrophysics Data System (ADS)

    Ohtani, Yukari; Suzuki, Akihiro; Shigeyama, Toshikazu

    2015-08-01

    Core collapse supernovae radiate bright X-ray or UV flashes imediately after their explosion, because shock waves emerge on the surfaces of the progenitors. Due to their short duration, a very small number of such events (so called shock breakouts) have been observed, and the maximum shock velocities are likely to be significantly smaller than the speed of light. In principle, we can consider the shocks with ultra-relativistic velocities breakout stellar surfaces and generate gamma-ray photons. A recently popular theory of gamma-ray bursts argues that the thermal radiation produced in the jet may play important roles in the prompt emission. Therefore, for understanding of the relation between jets and the central engine, studying properties of breakouts in the relativistic limit will be interesting. To obtain some information concerning the temporal evolution of the photospheric emission from jets, we make a radiative transfer calculation of ultra-relativistic shock breakout in circumstellar medium by using a Monte Carlo method. We use a self-similar solution constructed by Blandford & McKee (1976), in which the shock Lorentz factor is assumed to follow a simple power law relation determined by the central engine activity. By comparing the calculation results of the accelerating shock and the decelerating shock, we find that influence of the beaming effect and the scattering angular distribution cause two apparent differences in light curves and temporal spectral evolution. One is that the ratio of the time between the onset and the peak to the duration is much smaller in light curves of decelerating shocks. The other one is that the spectral shape does not significantly change with time if the shock accelerates, otherwise the first half of the emerging photons contains much more high energy photons (above 1 MeV) than the second half.

  18. Determination of air-loop volume and radon partition coefficient for measuring radon in water sample.

    PubMed

    Lee, Kil Yong; Burnett, William C

    A simple method for the direct determination of the air-loop volume in a RAD7 system as well as the radon partition coefficient was developed allowing for an accurate measurement of the radon activity in any type of water. The air-loop volume may be measured directly using an external radon source and an empty bottle with a precisely measured volume. The partition coefficient and activity of radon in the water sample may then be determined via the RAD7 using the determined air-loop volume. Activity ratios instead of absolute activities were used to measure the air-loop volume and the radon partition coefficient. In order to verify this approach, we measured the radon partition coefficient in deionized water in the temperature range of 10-30 °C and compared the values to those calculated from the well-known Weigel equation. The results were within 5 % variance throughout the temperature range. We also applied the approach for measurement of the radon partition coefficient in synthetic saline water (0-75 ppt salinity) as well as tap water. The radon activity of the tap water sample was determined by this method as well as the standard RAD-H2O and BigBottle RAD-H2O. The results have shown good agreement between this method and the standard methods.

  19. Quantitative structure-activity relationships of perfluorinated hetero-hydrocarbons as potential respiratory media. Application to oxygen solubility, partition coefficient, viscosity, vapor pressure, and density.

    PubMed

    Gabriel, J L; Miller, T F; Wolfson, M R; Shaffer, T H

    1996-01-01

    It has been extensively reported that liquid-assisted ventilation, using inert perfluorocarbon liquids (PFCs), can reduce interfacial surface tension and allow for improved ventilation at decreased alveolar pressures. PFCs are bioinert, minimally absorbed, and have no deleterious histologic, cellular, or biochemical effects when used as respiratory media. Although several types of PFCs have been characterized, a select few are considered to be compatible with life. Compatibility is often related to the physicochemical profile inherent to the PFC liquids. It is essential that certain physical properties such as respiratory gas solubility, vapor pressure, density, viscosity, and tissue permeability be within a narrow, acceptable range for a PFC to be considered as a possible candidate for respiratory media. The current study sought to characterize the physicochemical profile of commercially available PFCs. This was accomplished by creating a method for accurate, rapid prediction of a host of unknown physical characteristics of PFCs. The physicochemical properties of 16 perfluorinated hetero-hydrocarbons were catalogued from the literature. The input data were categorized into three major groups: empiric properties, geometric indices, and quantum mechanical descriptors, to generate a database. Algorithms were then developed, one for each dependent variable (FUNCTION), including oxygen solubility, partition coefficient (logP), vapor pressure, viscosity, and density, that related the values of these physical properties of potential breathable PFC liquids to the parameters listed in the database. The general form of the algorithm can be written as follows: FUNCTION = sigma (CiPi/magnitude of Pi) + constant; where the FUNCTIONS are oxygen solubility, logP, vapor pressure, viscosity, and density. Ci is a coefficient that weights the relative contribution of each parameter. Each independent parameter, Pi, was normalized by the average value of the parameter used in the

  20. Activity in the fronto-parietal network indicates numerical inductive reasoning beyond calculation: An fMRI study combined with a cognitive model.

    PubMed

    Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A; Borst, Jelmer P; Li, Kuncheng

    2016-05-19

    Numerical inductive reasoning refers to the process of identifying and extrapolating the rule involved in numeric materials. It is associated with calculation, and shares the common activation of the fronto-parietal regions with calculation, which suggests that numerical inductive reasoning may correspond to a general calculation process. However, compared with calculation, rule identification is critical and unique to reasoning. Previous studies have established the central role of the fronto-parietal network for relational integration during rule identification in numerical inductive reasoning. The current question of interest is whether numerical inductive reasoning exclusively corresponds to calculation or operates beyond calculation, and whether it is possible to distinguish between them based on the activity pattern in the fronto-parietal network. To directly address this issue, three types of problems were created: numerical inductive reasoning, calculation, and perceptual judgment. Our results showed that the fronto-parietal network was more active in numerical inductive reasoning which requires more exchanges between intermediate representations and long-term declarative knowledge during rule identification. These results survived even after controlling for the covariates of response time and error rate. A computational cognitive model was developed using the cognitive architecture ACT-R to account for the behavioral results and brain activity in the fronto-parietal network.

  1. Onsager coefficients of a Brownian Carnot cycle

    NASA Astrophysics Data System (ADS)

    Izumida, Y.; Okuda, K.

    2010-10-01

    We study a Brownian Carnot cycle introduced by Schmiedl and Seifert [Europhys. Lett. 81, 20003 (2008)] from a viewpoint of the linear irreversible thermodynamics. By considering the entropy production rate of this cycle, we can determine thermodynamic forces and fluxes of the cycle and calculate the Onsager coefficients for general protocols, that is, arbitrary schedules to change the potential confining the Brownian particle. We show that these Onsager coefficients contain the information of the protocol shape and they satisfy the tight-coupling condition irrespective of whatever protocol shape we choose. These properties may give an explanation why the Curzon-Ahlborn efficiency often appears in the finite-time heat engines.

  2. Correlation between octanol/water and liposome/water distribution coefficients and drug absorption of a set of pharmacologically active compounds.

    PubMed

    Esteves, Freddy; Moutinho, Carla; Matos, Carla

    2013-06-01

    Absorption and consequent therapeutic action are key issues in the development of new drugs by the pharmaceutical industry. In this sense, different models can be used to simulate biological membranes to predict the absorption of a drug. This work compared the octanol/water and the liposome/water models. The parameters used to relate the two models were the distribution coefficients between liposomes and water and octanol and water and the fraction of drug orally absorbed. For this study, 66 drugs were collected from literature sources and divided into four groups according to charge and ionization degree: neutral; positively charged; negatively charged; and partially ionized/zwitterionic. The results show a satisfactory linear correlation between the octanol and liposome systems for the neutral (R²= 0.9324) and partially ionized compounds (R²= 0.9367), contrary to the positive (R²= 0.4684) and negatively charged compounds (R²= 0.1487). In the case of neutral drugs, results were similar in both models because of the high fraction orally absorbed. However, for the charged drugs (positively, negatively, and partially ionized/zwitterionic), the liposomal model has a more-appropriate correlation with absorption than the octanol model. These results show that the neutral compounds only interact with membranes through hydrophobic bonds, whereas charged drugs favor electrostatic interactions established with the liposomes. With this work, we concluded that liposomes may be a more-appropriate biomembrane model than octanol for charged compounds.

  3. Synthesis, spectroscopic, DFT calculations and biological activity studies of ruthenium carbonyl complexes with 2-picolinic acid and a secondary ligand

    NASA Astrophysics Data System (ADS)

    Shohayeb, Shahera M.; Mohamed, Rania G.; Moustafa, H.; El-Medani, Samir M.

    2016-09-01

    Thermal reaction of [Ru3(CO)12] with 2-picolinic acid (Hpic) in the absence and presence of a secondary ligand (pyridine, Py, bipyridine, Bipy, or thiourea, Tu) was investigated. Four complexes with molecular formulae: [Ru(CO)3(Hpic)], 1, [Ru2(CO)5(Hpic)(Py)], 2, [Ru2(CO)5(Hpic)(Tu)], 3 and [Ru2(CO)4(Hpic)(Bipy)], 4, were isolated. All complexes were characterized based on elemental analyses, IR, 1H NMR, magnetic studies, mass spectrometry and thermal analysis. The ligand and its complexes have been screened for antibacterial activities. Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligands. The optimized geometry parameters of the complexes were evaluated using B3LYP method and LANL2DZ basis set. The extent of natural charge population (core, valence and rydberg), exact electronic configuration, total Lewis and total non-Lewis are estimated and discussed in terms of natural bond orbitals (NBO) analysis.

  4. Determination of radionuclides and pathways contributing to cumulative dose. Hanford Environmental Dose Reconstruction Project: Dose code recovery activities, Calculation 004

    SciTech Connect

    Napier, B.A.

    1992-12-01

    A series of scoping calculations has been undertaken to evaluate the absolute and relative contributions of different radionuclides and exposure pathways to doses that may have been received by individuals living in the vicinity of the Hanford Site. This scoping calculation (Calculation 004) examined the contributions of numerous radionuclides to cumulative dose via environmental exposures and accumulation in foods. Addressed in this calculation were the contributions to organ and effective dose of infants and adults from (1) air submersion and groundshine external dose, (2) inhalation, (3) ingestion of soil by humans, (4) ingestion of leafy vegetables, (5) ingestion of other vegetables and fruits, (6) ingestion of meat, (7) ingestion of eggs, and (8) ingestion of cows` milk from Feeding Regime 1, as described in calculation 002. This calculation specifically addresses cumulative radiation doses to infants and adults resulting from releases occurring over the period 1945 through 1972.

  5. Tracing the Construction of Mathematical Activity with an Advanced Graphing Calculator to Understand the Roles of Technology Developers, Teachers and Students

    ERIC Educational Resources Information Center

    Hillman, Thomas

    2014-01-01

    This article examines mathematical activity with digital technology by tracing it from its development through its use in classrooms. Drawing on material-semiotic approaches from the field of Science and Technology Studies, it examines the visions of mathematical activity that developers had for an advanced graphing calculator. It then follows the…

  6. Prediction of air to liver partition coefficient for volatile organic compounds using QSAR approaches.

    PubMed

    Dashtbozorgi, Zahra; Golmohammadi, Hassan

    2010-06-01

    In this work a quantitative structure-activity relationship (QSAR) technique was developed to investigate the air to liver partition coefficient (log Kliver) for volatile organic compounds (VOCs). Suitable set of molecular descriptors was calculated and the important descriptors were selected by GA-PLS methods. These variables were served as inputs to generate neural networks. After optimization and training of the networks, they were used for the calculation of log Kliver for the validation set. The root mean square errors for the neural network calculated log Kliver of training, test, and validation sets are 0.100, 0.091, and 0.112, respectively. Results obtained reveal the reliability and good predictivity of neural network for the prediction of air to liver partition coefficient for volatile organic compounds.

  7. GPU accelerated chemical similarity calculation for compound library comparison.

    PubMed

    Ma, Chao; Wang, Lirong; Xie, Xiang-Qun

    2011-07-25

    Chemical similarity calculation plays an important role in compound library design, virtual screening, and "lead" optimization. In this manuscript, we present a novel GPU-accelerated algorithm for all-vs-all Tanimoto matrix calculation and nearest neighbor search. By taking advantage of multicore GPU architecture and CUDA parallel programming technology, the algorithm is up to 39 times superior to the existing commercial software that runs on CPUs. Because of the utilization of intrinsic GPU instructions, this approach is nearly 10 times faster than existing GPU-accelerated sparse vector algorithm, when Unity fingerprints are used for Tanimoto calculation. The GPU program that implements this new method takes about 20 min to complete the calculation of Tanimoto coefficients between 32 M PubChem compounds and 10K Active Probes compounds, i.e., 324G Tanimoto coefficients, on a 128-CUDA-core GPU.

  8. Spatial Correlation Coefficient Images for Ultrasonic Detection (Preprint)

    DTIC Science & Technology

    2006-07-01

    for image formation and detection based on the similarity of adjacent signals. Signal similarity is quantified in terms of the correlation coefficient calculated...between A-scans digitized at adjacent measurement positions. Correlation coefficient images are introduced for visualizing the similarity...beam field with the defect. Correlation coefficient and C-scan images are shown to demonstrate flat-bottom-hole detection in a stainless steel annular

  9. Distribution coefficients of rare earth ions in cubic zirconium dioxide

    NASA Astrophysics Data System (ADS)

    Romer, H.; Luther, K.-D.; Assmus, W.

    1994-08-01

    Cubic zirconium dioxide crystals are grown with the skull melting technique. The effective distribution coefficients for Nd(exp 3+), Sm(exp 3+) and Er(sup 3+) as dopants are determined experimentally as a function of the crystal growth velocity. With the Burton-Prim-Slichter theory, the equilibrium distribution coefficients can be calculated. The distribution coefficients of all other trivalent rare earth ions can be estimated by applying the correlation towards the ionic radii.

  10. Improving Hiroshima Air-Over-Ground Thermal/Epithermal Activation Calculations Using a MUSH Model to Show the Importance of Local Shielding

    SciTech Connect

    Pace, J.V.

    2002-02-14

    Achieving agreement between measured and calculated neutron activation data resulting from Hiroshima and Nagasaki A-bomb detonations has been a major problem since the early 1980's. This has been particularly true for the materials that are activated by thermal and epithermal neutrons. Since thermal and epithermal neutrons are not transported very far from the weapon, the local shielding environment around the measurement location can be very important. A set of calculations incorporating an average density local-environment material (mush) has been made to demonstrate that the local environment plays an important role in the calculation-measurement agreement process. The optimum solution would be to include the local environment in all thermal neutron response calculations.

  11. Chemical-equilibrium calculations for aqueous geothermal brines

    SciTech Connect

    Kerrisk, J.F.

    1981-05-01

    Results from four chemical-equilibrium computer programs, REDEQL.EPAK, GEOCHEM, WATEQF, and SENECA2, have been compared with experimental solubility data for some simple systems of interest with geothermal brines. Seven test cases involving solubilities of CaCO/sub 3/, amorphous SiO/sub 2/, CaSO/sub 4/, and BaSO/sub 4/ at various temperatures from 25 to 300/sup 0/C and in NaCl or HCl solutions of 0 to 4 molal have been examined. Significant differences between calculated results and experimental data occurred in some cases. These differences were traced to inaccuracies in free-energy or equilibrium-constant data and in activity coefficients used by the programs. Although currently available chemical-equilibrium programs can give reasonable results for these calculations, considerable care must be taken in the selection of free-energy data and methods of calculating activity coefficients.

  12. Computing spatial information from Fourier coefficient distributions.

    PubMed

    Heinz, William F; Werbin, Jeffrey L; Lattman, Eaton; Hoh, Jan H

    2011-05-01

    The spatial relationships between molecules can be quantified in terms of information. In the case of membranes, the spatial organization of molecules in a bilayer is closely related to biophysically and biologically important properties. Here, we present an approach to computing spatial information based on Fourier coefficient distributions. The Fourier transform (FT) of an image contains a complete description of the image, and the values of the FT coefficients are uniquely associated with that image. For an image where the distribution of pixels is uncorrelated, the FT coefficients are normally distributed and uncorrelated. Further, the probability distribution for the FT coefficients of such an image can readily be obtained by Parseval's theorem. We take advantage of these properties to compute the spatial information in an image by determining the probability of each coefficient (both real and imaginary parts) in the FT, then using the Shannon formalism to calculate information. By using the probability distribution obtained from Parseval's theorem, an effective distance from the uncorrelated or most uncertain case is obtained. The resulting quantity is an information computed in k-space (kSI). This approach provides a robust, facile and highly flexible framework for quantifying spatial information in images and other types of data (of arbitrary dimensions). The kSI metric is tested on a 2D Ising model, frequently used as a model for lipid bilayer; and the temperature-dependent phase transition is accurately determined from the spatial information in configurations of the system.

  13. Series extension: predicting approximate series coefficients from a finite number of exact coefficients

    NASA Astrophysics Data System (ADS)

    Guttmann, Anthony J.

    2016-10-01

    Given the first 20-100 coefficients of a typical generating function of the type that arises in many problems of statistical mechanics or enumerative combinatorics, we show that the method of differential approximants performs surprisingly well in predicting (approximately) subsequent coefficients. These can then be used by the ratio method to obtain improved estimates of critical parameters. In favourable cases, given only the first 20 coefficients, the next 100 coefficients are predicted with useful accuracy. More surprisingly, this is also the case when the method of differential approximants does not do a useful job in estimating the critical parameters, such as those cases in which one has stretched exponential asymptotic behaviour. Nevertheless, the coefficients are predicted with surprising accuracy. As one consequence, significant computer time can be saved in enumeration problems where several runs would normally be made, modulo different primes, and the coefficients constructed from their values modulo different primes. Another is in the checking of newly calculated coefficients. We believe that this concept of approximate series extension opens up a whole new chapter in the method of series analysis.

  14. Gasoline-Water Distribution Coefficients of Xylidines

    DTIC Science & Technology

    1943-06-01

    sample calculated. The extinction (absorption) of light is related to the concentration of the absorbing group by the Beer - Lambert law. It was neceaaar...the use of a Beckman quartz spectrophotometer . Data obtained 1dth the spectzrograph were checzed with the spectrophotom- eter and were reproducible to...within 5 percent of the value of the distribution coefficient given, The use of the spectrophotometer greatly enhanced the speed with which the

  15. Sedimentation Coefficient, Frictional Coefficient, and Molecular Weight: A Preparative Ultracentrifuge Experiment for the Advanced Undergraduate Laboratory.

    ERIC Educational Resources Information Center

    Halsall, H. B.; Wermeling, J. R.

    1982-01-01

    Describes an experiment using a high-speed preparative centrifuge and calculator to demonstrate effects of the frictional coefficient of a macromolecule on its rate of transport in a force field and to estimate molecular weight of the macromolecule using an empirical relationship. Background information, procedures, and discussion of results are…

  16. Refined non-steady-state gas-liquid chromatography for accurate determination of limiting activity coefficients of volatile organic compounds in water: application to C(1)-C(5) alkanols.

    PubMed

    Dohnal, Vladimír; Ondo, Daniel

    2005-12-02

    This work presents a new refined method of non-steady-state gas-liquid chromatography (NSGLC) suitable for determination of limiting activity coefficients of VOCs in water. The modifications done to the original NSGLC theory address its elements (as the solvent elution rate from the column) as well as other new aspects. The experimental procedure is modified accordingly, taking advantage of current technical innovations. The refined method is used systematically to determine limiting activity coefficients (Henry's law constants, limiting relative volatilities) of isomeric C(1)-C(5) alkanols in water at 328.15K. Applied to retention data measured in this work the refined NSGLC theory gives values 15-20% higher than those from the original approach. The values obtained by the refined NSGLC method agree very well (typically within 3%) with the most reliable literature data determined by other experimental techniques, this result verifying thus the correct performance of the refined method and demonstrating an improved accuracy of the new results.

  17. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

    NASA Astrophysics Data System (ADS)

    Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

    2016-11-01

    We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

  18. Surface area coefficients for airship envelopes

    NASA Technical Reports Server (NTRS)

    Diehl, W S

    1922-01-01

    In naval architecture, it is customary to determine the wetted surface of a ship by means of some formula which involves the principal dimensions of the design and suitable constants. These formulas of naval architecture may be extended and applied to the calculation of the surface area of airship envelopes by the use of new values of the constants determined for this purpose. Surface area coefficients were calculated from the actual dimensions, surfaces, and volumes of 52 streamline bodies, which form a series covering the entire range of shapes used in the present aeronautical practice.

  19. Quantification of aroma compounds in Parmigiano Reggiano cheese by a dynamic headspace gas chromatography-mass spectrometry technique and calculation of odor activity value.

    PubMed

    Qian, Michael; Reineccius, G A

    2003-03-01

    Potentially important aroma compounds in Parmigiano Reggiano cheese were quantified. Free fatty acids were isolated with ion-exchange chromatography and quantified by gas chromatography. Neutral aroma compounds were quantified with a purge-trap/gas chromatography-mass spectrometry with selective mass ion technique. Odor activity values were calculated based on sensory thresholds reported in literature. The calculated odor activity values suggest that 3-methylbutanal, 2-methylpropanal, 2-methylbutanal, dimethyl trisulfide, diacetyl, methional, phenylacetaldehyde, ethyl butanoate, ethyl hexanoate, ethyl octanoate, acetic, butanoic, hexanoic, and octanoic acids are the most important aroma contributors to Parmigiano Reggiano cheese.

  20. p-Tolylimido rhenium(V) complexes - synthesis, X-ray studies, spectroscopic characterization, DFT calculations and catalytic activity.

    PubMed

    Machura, Barbara; Gryca, Izabela; Małecki, Jan Grzegorz; Alonso, Francisco; Moglie, Yanina

    2014-02-14

    Novel p-tolylimido rhenium(V) complexes trans-(Cl,Cl)-[Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)]·MeCN (1a), trans-(Cl,Cl)-[Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)] (1b), trans-(Br,Br)-[Re(p-NC6H4CH3)Br2(py-2-COO)(PPh3)] (2), cis-(Cl,Cl)-[Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)] (3), cis-(Br,Br)-[Re(p-NC6H4CH3)Br2(py-2-COO)(PPh3)]·H2O (4), trans-(Cl,Cl)-[Re(p-NC6H4CH3)Cl2(OMe)] (5) and trans-(Br,Br)-[Re(p-NC6H4CH3)Br2(OMe)(PPh3)2]·1/2H2O (6) were synthesized. The compounds were identified by elemental analysis, IR, NMR ((1)H, (13)C and (31)P), UV-Vis spectroscopy and X-ray crystallography. Calculations at the DFT level were undertaken in order to elucidate the structural, spectroscopic and bonding properties of the trans-(Cl,Cl) and cis-(Cl,Cl) isomers of [Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)]. In the first step, extended tests of the ability of different DFT methods (B3LYP, BP86, and PBE1PBE) were performed to find the best overall performer in describing the geometry of the imido Re(v) complexes; then, the electronic spectra of the trans and cis isomers of [Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)] were investigated at the TDDFT level employing the PBE1PBE functional. Additional information about bonding in the compounds [Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)] was obtained by NBO analysis. The catalytic activity of the complexes incorporating the picolinate ligand was studied and compared in the synthesis of N-substituted ethyl glycine esters from ethyl diazoacetate and amines.

  1. On the relationship between coefficient alpha and composite reliability.

    PubMed

    Peterson, Robert A; Kim, Yeolib

    2013-01-01

    Cronbach's coefficient alpha is the most widely used estimator of the reliability of tests and scales. However, it has been criticized as being a lower bound and hence underestimating true reliability. A popular alternative to coefficient alpha is composite reliability, which is usually calculated in conjunction with structural equation modeling. A quantitative analysis of 2,524 pairs of coefficient alpha and composite reliability values derived from empirical investigations revealed that although the average composite reliability value (.86) exceeded the average corresponding coefficient alpha value (.84), the difference was relatively inconsequential for practical applications such as meta-analysis.

  2. Layer coefficients for NHDOT pavement materials

    NASA Astrophysics Data System (ADS)

    Janoo, Vincent C.

    1994-09-01

    In 1992, the New Hampshire Department of Transportation (NHDOT) experimented with the use of reclaimed asphalt concrete as a base course material, identified by NHDOT as reclaimed stabilized base (RSB). The RSB and a control test section were placed on Interstate 93 between exits 18 and 19. The RSB test section was designed to the same structural number (SN) as the control. To evaluate the structural capacity of these test sections, the U.S. Army Cold Regions Research and Engineering Laboratory (CRREL) conducted deflection tests using a Dynatest 8000 falling weight deflectometer (FWD). Preliminary analysis of the results by NHDOT personnel showed higher deflection in the reclaimed asphalt concrete test sections. The explanation was that the layer coefficient used for the RSB layer in the design was probably incorrect. A total of 10 test sections constituting the base course materials used by NHDOT were built near Bow, New Hampshire. CRREL evaluated and estimated the layer coefficients of the base course materials. The test program was developed to characterize the material in more than one way. Tests were conducted with the heavy weight deflectometer (HWD), dynamic cone penetrometer (DCP) and the Clegg hammer. In situ California bearing ratio (CBR) tests were also conducted. The deflection from the HWD were used with the WESDEF back calculation program to determine the layer moduli. The moduli were than used with the AASHTO Design Guide to calculate the layer coefficients. The layer coefficients were also determined with the method proposed by Rohde. The CBR values from the Clegg hammer, in situ CBR and DCP tests were also used in the relationships in the HDM model to determine the layer coefficients.

  3. The Evolution of Pearson's Correlation Coefficient

    ERIC Educational Resources Information Center

    Kader, Gary D.; Franklin, Christine A.

    2008-01-01

    This article describes an activity for developing the notion of association between two quantitative variables. By exploring a collection of scatter plots, the authors propose a nonstandard "intuitive" measure of association; and by examining properties of this measure, they develop the more standard measure, Pearson's Correlation Coefficient. The…

  4. Predictive performance of the human Cell Line Activation Test (h-CLAT) for lipophilic chemicals with high octanol-water partition coefficients.

    PubMed

    Takenouchi, Osamu; Miyazawa, Masaaki; Saito, Kazutoshi; Ashikaga, Takao; Sakaguchi, Hitoshi

    2013-01-01

    To meet the urgent need for a reliable alternative test for predicting skin sensitizing potential of many chemicals, we have developed a cell-based in vitro test, human Cell Line Activation Test (h-CLAT). However, the predictive performance for lipophilic chemicals in the h-CLAT still remains relatively unknown. Moreover, it's suggested that low water solubility of chemicals might induce false negative outcomes. Thus, in this study, we tested relatively low water soluble 37 chemicals with log Kow values above and below 3.5 in the h-CLAT. The small-scale assessment resulted in nine false negative outcomes for chemicals with log Kow values greater than 3.5. We then created a dataset of 143 chemicals by combining the existing dataset of 106 chemicals and examined the predictive performance of the h-CLAT for chemicals with a log Kow of less than 3.5; a total of 112 chemicals from the 143 chemicals in the dataset. The sensitivity and overall accuracy for the 143 chemicals were 83% and 80%, respectively. In contrast, sensitivity and overall accuracy for the 112 chemicals with log Kow values below 3.5 improved to 94% and 88%, respectively. These data suggested that the h-CLAT could successfully detect sensitizers with log Kow values up to 3.5. When chemicals with log Kow values greater than 3.5 that were deemed positive by h-CLAT were included with the 112 chemicals, the sensitivity and accuracy in terms of the resulting applicable 128 chemicals out of the 143 chemicals became 95% and 88%, respectively. The use of log Kow values gave the h-CLAT a higher predictive performance. Our results demonstrated that the h-CLAT could predict sensitizing potential of various chemicals, which contain lipophilic chemicals using a large-scale chemical dataset.

  5. Coefficient Alpha: A Reliability Coefficient for the 21st Century?

    ERIC Educational Resources Information Center

    Yang, Yanyun; Green, Samuel B.

    2011-01-01

    Coefficient alpha is almost universally applied to assess reliability of scales in psychology. We argue that researchers should consider alternatives to coefficient alpha. Our preference is for structural equation modeling (SEM) estimates of reliability because they are informative and allow for an empirical evaluation of the assumptions…

  6. Predicting diffusion coefficients of chemicals in and through packaging materials.

    PubMed

    Fang, Xiaoyi; Vitrac, Olivier

    2017-01-22

    Most of the physicochemical properties in polymers such as activity and partition coefficients, diffusion coefficients, and their activation with temperature are accessible to direct calculations from first principles. Such predictions are particularly relevant for food packaging as they can be used (1) to demonstrate the compliance or safety of numerous polymer materials and of their constitutive substances (e.g. additives, residues…), when they are used: as containers, coatings, sealants, gaskets, printing inks, etc. (2) or to predict the indirect contamination of food by pollutants (e.g. from recycled polymers, storage ambiance…) (3) or to assess the plasticization of materials in contact by food constituents (e.g. fat matter, aroma…). This review article summarizes the classical and last mechanistic descriptions of diffusion in polymers and discusses the reliability of semi-empirical approaches used for compliance testing both in EU and US. It is concluded that simulation of diffusion in or through polymers is not limited to worst-case assumptions but could also be applied to real cases for risk assessment, designing packaging with low leaching risk or to synthesize plastic additives with low diffusion rates.

  7. Prediction of activity coefficients in liquid aerosol particles containing organic compounds, dissolved inorganic salts, and water—Part 2: Consideration of phase separation effects by an X-UNIFAC model

    NASA Astrophysics Data System (ADS)

    Chang, Elsa I.; Pankow, James F.

    A thermodynamic model is presented for predicting the formation of particulate matter (PM) within an aerosol that contains organic compounds, inorganic salts, and water. Neutral components are allowed to partition from the gas phase to the PM, with the latter potentially composed of both a primarily aqueous ( α) liquid phase and a primarily organic ( β) liquid phase. Partitioning is allowed to occur without any artificial restraints: when both α and β PM phases are present, ionic constituents are allowed to partition to both. X-UNIFAC.2, an extended UNIFAC method based on Yan et al. (1999. Prediction of vapor-liquid equilibria in mixed-solvent electrolyte systems using the group contribution concept. Fluid Phase Equilibria 162, 97-113), was developed for activity coefficient estimation. X-UNIFAC.2 utilizes the standard UNIFAC terms, a Debye-Hückel term, and a virial equation term that represents the middle-range (MR) contribution to activity coefficient effects. A large number (234) of MR parameters are already available from Yan et al. (1999). Six additional MR parameters were optimized here to enable X-UNIFAC.2 to account for interactions between the carboxylic acid group and Na +, Cl -, and Ca 2+. Predictions of PM formation were made for a hypothetical sabinene/O 3 system with varying amounts of NaCl in the PM. Predictions were also made for the chamber experiments with α-pinene/O 3 (and CaCl 2 seed) carried out by Cocker et al. (2001. The effect of water on gas-particle partitioning of secondary organic aerosol. Part I. α-pinene/ozone system. Atmospheric Environment 35, 6049-6072); good agreement between the predicted and chamber-measured PM mass concentrations was achieved.

  8. Global ULF wave analysis of radial diffusion coefficients using a global MHD model for the 17 March 2015 storm

    NASA Astrophysics Data System (ADS)

    Li, Zhao; Hudson, Mary; Paral, Jan; Wiltberger, Michael; Turner, Drew

    2016-07-01

    The 17-18 March 2015 storm is the largest geomagnetic storm in the Van Allen Probes era to date. The Lyon-Fedder-Mobarry global MHD model has been run for this event using ARTEMIS data as solar wind input. The ULF wave power spectral density of the azimuthal electric field and compressional magnetic field is analyzed in the 0.5-8.3 mHz range. The lowest three azimuthal modes account for 70% of the total power during quiet times. However, during high activity, they are not exclusively dominant. The calculation of the radial diffusion coefficient is presented. We conclude that the electric field radial diffusion coefficient is dominant over the magnetic field coefficient by one to two orders of magnitude. This result contrasts with the dominant magnetic field diffusion coefficient used in most 3-D diffusion models.

  9. How can activity-based costing methodology be performed as a powerful tool to calculate costs and secure appropriate patient care?

    PubMed

    Lin, Blossom Yen-Ju; Chao, Te-Hsin; Yao, Yuh; Tu, Shu-Min; Wu, Chun-Ching; Chern, Jin-Yuan; Chao, Shiu-Hsiung; Shaw, Keh-Yuong

    2007-04-01

    Previous studies have shown the advantages of using activity-based costing (ABC) methodology in the health care industry. The potential values of ABC methodology in health care are derived from the more accurate cost calculation compared to the traditional step-down costing, and the potentials to evaluate quality or effectiveness of health care based on health care activities. This project used ABC methodology to profile the cost structure of inpatients with surgical procedures at the Department of Colorectal Surgery in a public teaching hospital, and to identify the missing or inappropriate clinical procedures. We found that ABC methodology was able to accurately calculate costs and to identify several missing pre- and post-surgical nursing education activities in the course of treatment.

  10. INTERNATIONAL CONFERENCE ON SEMICONDUCTOR INJECTION LASERS SELCO-87: Method for calculation of electrical and optical properties of laser active media

    NASA Astrophysics Data System (ADS)

    Aleksandrov, D. G.; Filipov, F. I.

    1988-11-01

    A method is proposed for calculation of the electron band structure of multicomponent semiconductor solid solutions. Use is made of virtual atomic orbitals formed from real orbitals. The method represents essentially an approximation of a multicomponent solid solution by a binary one. The matrix elements of the Hamiltonian are obtained in the methods of linear combinations of atomic and bound orbitals. Some approximations used in these methods are described.

  11. Measurement of the iodine partition coefficient

    SciTech Connect

    Furrer, M.; Cripps, R.C.; Gubler, R.

    1985-08-01

    The hydrolysis of iodine is complicated because it involves a number of species that differ considerably in their individual volatilities. Large uncertainties exist in the thermodynamic data of some of the iodine species, especially at temperatures above 25C. Because of this, an experiment was undertaken to measure the partition coefficient under varying physical and chemical conditions. Measurements of P were made for a temperature range of 21 to 113C under well-defined conditions (liquid molar concentration, pH, and redox potential) for inorganic iodine. The experimental results are interpreted with the aid of an analytical model and published thermodynamic data. A good agreement between calculated and measured values was found. The experimental setup allows the determination of very high partition coefficients up to a value of 2.0 X 10W. This is demonstrated by adding cesium-iodide to the fuel pool water of a boiling water reactor.

  12. RECOMBINATION RATE COEFFICIENTS OF Be-LIKE Si

    SciTech Connect

    Orban, I.; Boehm, S.; Schuch, R.; Loch, S. D.

    2010-10-01

    Recombination of Be-like Si{sup 10+} over the 0-43 eV electron-ion energy range is measured at the CRYRING electron cooler. In addition to radiative and dielectronic recombination, the recombination spectrum also shows strong contributions from trielectronic recombination. Below 100 meV, several very strong resonances associated with a spin-flip of the excited electron dominate the spectrum and also dominate the recombination in the photoionized plasma. The resonant plasma rate coefficients corrected for the experimental field ionization are in good agreement with calculated results by Gu and with AUTOSTRUCTURE calculations. All other calculations significantly underestimate the plasma rate coefficients at low temperatures.

  13. Numerical Integral of Resistance Coefficients in Diffusion

    NASA Astrophysics Data System (ADS)

    Zhang, Q. S.

    2017-01-01

    The resistance coefficients in the screened Coulomb potential of stellar plasma are evaluated to high accuracy. I have analyzed the possible singularities in the integral of scattering angle. There are possible singularities in the case of an attractive potential. This may result in a problem for the numerical integral. In order to avoid the problem, I have used a proper scheme, e.g., splitting into many subintervals where the width of each subinterval is determined by the variation of the integrand, to calculate the scattering angle. The collision integrals are calculated by using Romberg’s method, therefore the accuracy is high (i.e., ∼10‑12). The results of collision integrals and their derivatives for ‑7 ≤ ψ ≤ 5 are listed. By using Hermite polynomial interpolation from those data, the collision integrals can be obtained with an accuracy of 10‑10. For very weakly coupled plasma (ψ ≥ 4.5), analytical fittings for collision integrals are available with an accuracy of 10‑11. I have compared the final results of resistance coefficients with other works and found that, for a repulsive potential, the results are basically the same as others’ for an attractive potential, the results in cases of intermediate and strong coupling show significant differences. The resulting resistance coefficients are tested in the solar model. Comparing with the widely used models of Cox et al. and Thoul et al., the resistance coefficients in the screened Coulomb potential lead to a slightly weaker effect in the solar model, which is contrary to the expectation of attempts to solve the solar abundance problem.

  14. Cytoplasmic hydrogen ion diffusion coefficient.

    PubMed Central

    al-Baldawi, N F; Abercrombie, R F

    1992-01-01

    The apparent cytoplasmic proton diffusion coefficient was measured using pH electrodes and samples of cytoplasm extracted from the giant neuron of a marine invertebrate. By suddenly changing the pH at one surface of the sample and recording the relaxation of pH within the sample, an apparent diffusion coefficient of 1.4 +/- 0.5 x 10(-6) cm2/s (N = 7) was measured in the acidic or neutral range of pH (6.0-7.2). This value is approximately 5x lower than the diffusion coefficient of the mobile pH buffers (approximately 8 x 10(-6) cm2/s) and approximately 68x lower than the diffusion coefficient of the hydronium ion (93 x 10(-6) cm2/s). A mobile pH buffer (approximately 15% of the buffering power) and an immobile buffer (approximately 85% of the buffering power) could quantitatively account for the results at acidic or neutral pH. At alkaline pH (8.2-8.6), the apparent proton diffusion coefficient increased to 4.1 +/- 0.8 x 10(-6) cm2/s (N = 7). This larger diffusion coefficient at alkaline pH could be explained quantitatively by the enhanced buffering power of the mobile amino acids. Under the conditions of these experiments, it is unlikely that hydroxide movement influences the apparent hydrogen ion diffusion coefficient. PMID:1617134

  15. Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates

    NASA Astrophysics Data System (ADS)

    Samsonowicz, M.; Kowczyk-Sadowy, M.; Piekut, J.; Regulska, E.; Lewandowski, W.

    2016-04-01

    The structural and vibrational properties of lithium, sodium, potassium, rubidium and cesium homovanillates were investigated in this paper. Supplementary molecular spectroscopic methods such as: FT-IR, FT-Raman in the solid phase, UV and NMR were applied. The geometrical parameters and energies were obtained from density functional theory (DFT) B3LYP method with 6-311++G** basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned. Geometric and magnetic aromaticity indices, atomic charges, dipole moments, HOMO and LUMO energies were also calculated. The microbial activity of investigated compounds was tested against Bacillus subtilis (BS), Pseudomonas aeruginosa (PA), Escherichia coli (EC), Staphylococcus aureus (SA) and Candida albicans (CA). The relationship between the molecular structure of tested compounds and their antimicrobial activity was studied. The principal component analysis (PCA) was applied in order to attempt to distinguish the biological activities of these compounds according to selected band wavenumbers. Obtained data show that the FT-IR spectra can be a rapid and reliable analytical tool and a good source of information for the quantitative analysis of the relationship between the molecular structure of the compound and its biological activity.

  16. New Look on 3-Hydroxyiminoflavanone and Its Palladium(II) Complex: Crystallographic and Spectroscopic Studies, Theoretical Calculations and Cytotoxic Activity.

    PubMed

    Kasprzak, Maria; Fabijańska, Małgorzata; Chęcińska, Lilianna; Szmigiero, Leszek; Ochocki, Justyn

    2016-04-13

    This work presents the synthesis, spectroscopic properties and single-crystal X-ray examination of the structure of 3-hydroxyiminoflavanone and its palladium complex. It presents the results of NMR (Nuclear Magnetic Resonance) spectroscopy, electron-density studies based on X-ray wavefunction refinement and theoretical calculations combined with QTAIM (Quantum Theory of Atoms in Molecules) and ELI-D (Electron Localizability Indicator) analyses. These offer an interesting new insight into the structures and behavior of flavanone and its complex, in solid state and in solution. The study also examines the cytotoxicity of the ligand and its complex against three human ovarian and lung cancer cell lines.

  17. Benchmark test of neutron transport calculations: Indium, nickel, gold, europium, and cobalt activation with and without energy moderated fission neutrons by iron simulating the Hiroshima atomic bomb casing

    SciTech Connect

    Iwatani, Kazuo; Shizuma, Kiyoshi; Hasai, Hiromi; Hoshi, Masaharu; Hiraoka, Masayuki; Hayakawa, Norihiko; Oka, Takamitsu

    1994-10-01

    A benchmark test of the Monte Carlo neutron and photon transport code system (MCNP) was performed using a bare- and energy-moderated {sup 252}Cf fission neutron source which was obtained by transmission through 10-cm-thick iron. An iron plate was used to simulate the effect of the Hiroshima atomic bomb casing. This test includes the activation of indium and nickel for fast neutrons and gold, europium, and cobalt for thermal and epithermal neutrons, which were inserted in the moderators. The latter two activations are also to validate {sup 152}Eu and {sup 60}Co activity data obtained from the atomic bomb-exposed specimens collected at Hiroshima and Nagasaki, Japan. The neutron moderators used were Lucite and Nylon 6 and the total thickness of each moderator was 60 cm or 65 cm. Measured activity data (reaction yield) of the neutron-irradiated detectors in these moderators decreased to about 1/1,000th or 1/10,000th, which corresponds to about 1,500 m ground distance from the hypocenter in Hiroshima. For all of the indium, nickel, and gold activity data, the measured and calculated values agreed within 25%, and the corresponding values for europium and cobalt were within 40%. From this study, the MCNP code was found to be accurate enough for the bare- and energy-moderated {sup 252}Cf neutron activation calculations of these elements using moderators containing hydrogen, carbon, nitrogen, and oxygen. 18 refs., 10 figs., 4 tabs.

  18. Benchmark test of neutron transport calculations: indium, nickel, gold, europium, and cobalt activation with and without energy moderated fission neutrons by iron simulating the Hiroshima atomic bomb casing.

    PubMed

    Iwatani, K; Hoshi, M; Shizuma, K; Hiraoka, M; Hayakawa, N; Oka, T; Hasai, H

    1994-10-01

    A benchmark test of the Monte Carlo neutron and photon transport code system (MCNP) was performed using a bare- and energy-moderated 252Cf fission neutron source which was obtained by transmission through 10-cm-thick iron. An iron plate was used to simulate the effect of the Hiroshima atomic bomb casing. This test includes the activation of indium and nickel for fast neutrons and gold, europium, and cobalt for thermal and epithermal neutrons, which were inserted in the moderators. The latter two activations are also to validate 152Eu and 60Co activity data obtained from the atomic bomb-exposed specimens collected at Hiroshima and Nagasaki, Japan. The neutron moderators used were Lucite and Nylon 6 and the total thickness of each moderator was 60 cm or 65 cm. Measured activity data (reaction yield) of the neutron-irradiated detectors in these moderators decreased to about 1/1,000th or 1/10,000th, which corresponds to about 1,500 m ground distance from the hypocenter in Hiroshima. For all of the indium, nickel, and gold activity data, the measured and calculated values agreed within 25%, and the corresponding values for europium and cobalt were within 40%. From this study, the MCNP code was found to be accurate enough for the bare- and energy-moderated 252Cf neutron activation calculations of these elements using moderators containing hydrogen, carbon, nitrogen, and oxygen.

  19. Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

    NASA Astrophysics Data System (ADS)

    Wang, Xianwei; Zhang, John Z. H.; He, Xiao

    2015-11-01

    Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein's internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.

  20. Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

    SciTech Connect

    Wang, Xianwei; Zhang, John Z. H.; He, Xiao

    2015-11-14

    Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.

  1. Functional constraints on phenomenological coefficients

    NASA Astrophysics Data System (ADS)

    Klika, Václav; Pavelka, Michal; Benziger, Jay B.

    2017-02-01

    Thermodynamic fluxes (diffusion fluxes, heat flux, etc.) are often proportional to thermodynamic forces (gradients of chemical potentials, temperature, etc.) via the matrix of phenomenological coefficients. Onsager's relations imply that the matrix is symmetric, which reduces the number of unknown coefficients is reduced. In this article we demonstrate that for a class of nonequilibrium thermodynamic models in addition to Onsager's relations the phenomenological coefficients must share the same functional dependence on the local thermodynamic state variables. Thermodynamic models and experimental data should be validated through consistency with the functional constraint. We present examples of coupled heat and mass transport (thermodiffusion) and coupled charge and mass transport (electro-osmotic drag). Additionally, these newly identified constraints further reduce the number of experiments needed to describe the phenomenological coefficient.

  2. Elastic-Stiffness Coefficients of Titanium Diboride

    PubMed Central

    Ledbetter, Hassel; Tanaka, Takaho

    2009-01-01

    Using resonance ultrasound spectroscopy, we measured the monocrystal elastic-stiffness coefficients, the Voigt Cij, of TiB2. With hexagonal symmetry, TiB2 exhibits five independent Cij: C11, C33, C44, C12, C13. Using Voigt-Reuss-Hill averaging, we converted these monocrystal values to quasiisotropic (polycrystal) elastic stiffnesses. Briefly, we comment on effects of voids. From the Cij, we calculated the Debye characteristic temperature, the Grüneisen parameter, and various sound velocities. Our study resolves the enormous differences between two previous reports of TiB2’s Cij. PMID:27504232

  3. Fresnel coefficients in materials with magnetic monopoles.

    PubMed

    Costa-Quintana, J; López-Aguilar, F

    2011-02-14

    Recent experiments have found entities in crystals whose behavior is equivalent to magnetic monopoles. In this paper, we explain some optical properties based on the reformulated "Maxwell" equations in material media in which there are equivalent magnetic charges. We calculate the coefficients of reflection and transmission of an electromagnetic wave in a plane interface between the vacuum and a medium with magnetic charges. These results can give a more extended vision of the properties of the materials with magnetic monopoles, since the phase and the amplitudes of the reflected and transmitted waves, differ with and without these magnetic entities.

  4. Wrong Signs in Regression Coefficients

    NASA Technical Reports Server (NTRS)

    McGee, Holly

    1999-01-01

    When using parametric cost estimation, it is important to note the possibility of the regression coefficients having the wrong sign. A wrong sign is defined as a sign on the regression coefficient opposite to the researcher's intuition and experience. Some possible causes for the wrong sign discussed in this paper are a small range of x's, leverage points, missing variables, multicollinearity, and computational error. Additionally, techniques for determining the cause of the wrong sign are given.

  5. Electrochemical methods for the determination of the diffusion coefficient of ionophores and ionophore-ion complexes in plasticized PVC membranes.

    PubMed

    Bodor, Sándor; Zook, Justin M; Lindner, Erno; Tóth, Klára; Gyurcsányi, Róbert E

    2008-05-01

    The diffusion coefficients of active components in ion-selective membranes have a decisive influence on the life-time and detection limit of the respective ion-selective electrodes, as well as influencing the rate of polarization and relaxation processes of electrically perturbed ion sensors. Therefore, the rational design of mass transport controlled ion-selective electrodes with sub-nanomolar detection limits requires reliable data on the diffusion coefficients. We have implemented electrochemical methods for the quantitative assessment of both the diffusion coefficients of free ionophores and ion-ionophore complexes. The diffusion coefficients of the pH-sensitive chromoionophore ETH 5294 and the calcium-selective ionophore ETH 5234 were determined in plasticized PVC membranes with different PVC to plasticizer ratios. The diffusion coefficient of the free chromoionophore determined by a chronoamperometric method was validated with optical methods for a variety of membrane compositions. The calcium-selective ionophore ETH 5234 was used as a model compound to assess the diffusion coefficient of the ion-ionophore complex calculated from the time required for the complexes to cross a freshly prepared membrane during potentiometric ion-breakthrough experiments. The difference between the diffusion coefficients of the free ionophore ETH 5234 and the ion-ionophore complex was found to be significant and correlated well with the geometry of the respective species.

  6. [Understanding dosage calculations].

    PubMed

    Benlahouès, Daniel

    2016-01-01

    The calculation of dosages in paediatrics is the concern of the whole medical and paramedical team. This activity must generate a minimum of risks in order to prevent care-related adverse events. In this context, the calculation of dosages is a practice which must be understood by everyone.

  7. A computerized method to estimate friction coefficient from orientation distribution of meso-scale faults

    NASA Astrophysics Data System (ADS)

    Sato, Katsushi

    2016-08-01

    The friction coefficient controls the brittle strength of the Earth's crust for deformation recorded by faults. This study proposes a computerized method to determine the friction coefficient of meso-scale faults. The method is based on the analysis of orientation distribution of faults, and the principal stress axes and the stress ratio calculated by a stress tensor inversion technique. The method assumes that faults are activated according to the cohesionless Coulomb's failure criterion, where the fluctuations of fluid pressure and the magnitude of differential stress are assumed to induce faulting. In this case, the orientation distribution of fault planes is described by a probability density function that is visualized as linear contours on a Mohr diagram. The parametric optimization of the function for an observed fault population yields the friction coefficient. A test using an artificial fault-slip dataset successfully determines the internal friction angle (the arctangent of the friction coefficient) with its confidence interval of several degrees estimated by the bootstrap resampling technique. An application to natural faults cutting a Pleistocene forearc basin fill yields a friction coefficient around 0.7 which is experimentally predicted by the Byerlee's law.

  8. How a Small Change in Retinal Leads to G-Protein Activation: Initial Events Suggested by Molecular Dynamics Calculations

    PubMed Central

    Crozier, Paul S.; Stevens, Mark J.; Woolf, Thomas B.

    2010-01-01

    Rhodopsin is the prototypical G-protein coupled receptor, coupling light activation with high efficiency to signaling molecules. The dark-state X-ray structures of the protein provide a starting point for consideration of the relaxation from initial light activation to conformational changes that may lead to signaling. In this study we create an energetically unstable retinal in the light activated state and then use molecular dynamics simulations to examine the types of compensation, relaxation, and conformational changes that occur following the cis–trans light activation. The results suggest that changes occur throughout the protein, with changes in the orientation of Helices 5 and 6, a closer interaction between Ala 169 on Helix 4 and retinal, and a shift in the Schiff base counterion that also reflects changes in sidechain interactions with the retinal. Taken together, the simulation is suggestive of the types of changes that lead from local conformational change to light-activated signaling in this prototypical system. PMID:17109408

  9. Mixed ligand Cu(II)N2O2 complexes: biomimetic synthesis, activities in vitro and biological models, theoretical calculations.

    PubMed

    Li, Chen; Yin, Bing; Kang, Yifan; Liu, Ping; Chen, Liang; Wang, Yaoyu; Li, Jianli

    2014-12-15

    Three new mixed ligand Cu(II)N2O2 complexes, namely, [Cu(II)(2-A-6-MBT)2(m-NB)2] (1), [Cu(II)(2-ABT)2(m-NB)2] (2), and [Cu(II)(2-ABT)2(o-NB)2] (3), (2-A-6-MBT = 2-amino-6-methoxybenzothiazole, m-NB = m-nitrobenzoate, 2-ABT = 2-aminobenzothiazole, and o-NB = o-nitrobenzoate), have been prepared by the biomimetic synthesis strategy, and their structures were determined by X-ray crystallography studies and spectral methods. These complexes exhibited the effective superoxide dismutase (SOD) activity and catecholase activity. On the basis of the experimental data and computational studies, the structure-activity relationship for these complexes was investigated. The results reveal that electron-accepting abilities of these complexes and coordination geometries have significant effects on the SOD activity and catecholase activity. Then, we found that 1 and 2 exerted potent intracellular antioxidant capacity in the model of H2O2-induced oxidative stress based on HeLa cervical cancer cells, which were screened out by the cytotoxicity assays of different kinds of cells. Furthermore, 1-3 showed the favorable biocompatibility in two different biological models: Saccharomyces cerevisiae and human vascular endothelial cells. These biological experimental data are indicative of the promising application potential of these complexes in biology and pharmacology.

  10. Data Mining Activity for Bone Discipline: Calculating a Factor of Risk for Hip Fracture in Long-Duration Astronauts

    NASA Technical Reports Server (NTRS)

    Ellman, R.; Sibonga, J. D.; Bouxsein, M. L.

    2010-01-01

    The factor-of-risk (Phi), defined as the ratio of applied load to bone strength, is a biomechanical approach to hip fracture risk assessment that may be used to identify subjects who are at increased risk for fracture. The purpose of this project was to calculate the factor of risk in long duration astronauts after return from a mission on the International Space Station (ISS), which is typically 6 months in duration. The load applied to the hip was calculated for a sideways fall from standing height based on the individual height and weight of the astronauts. The soft tissue thickness overlying the greater trochanter was measured from the DXA whole body scans and used to estimate attenuation of the impact force provided by soft tissues overlying the hip. Femoral strength was estimated from femoral areal bone mineral density (aBMD) measurements by dual-energy x-ray absorptiometry (DXA), which were performed between 5-32 days of landing. All long-duration NASA astronauts from Expedition 1 to 18 were included in this study, where repeat flyers were treated as separate subjects. Male astronauts (n=20) had a significantly higher factor of risk for hip fracture Phi than females (n=5), with preflight values of 0.83+/-0.11 and 0.36+/-0.07, respectively, but there was no significant difference between preflight and postflight Phi (Figure 1). Femoral aBMD measurements were not found to be significantly different between men and women. Three men and no women exceeded the theoretical fracture threshold of Phi=1 immediately postflight, indicating that they would likely suffer a hip fracture if they were to experience a sideways fall with impact to the greater trochanter. These data suggest that male astronauts may be at greater risk for hip fracture than women following spaceflight, primarily due to relatively less soft tissue thickness and subsequently greater impact force.

  11. Calculation of the Activity Inventory for the TRIGA Reactor at the Medical University of Hannover (MHH) in Preparation for Dismantling the Facility

    SciTech Connect

    Hampel, G.; Scheller, F.; Bernnat, W.; Pfister, G.; Klaux, U.; Gerhards, E.

    2002-02-25

    It is planned to dismantle the TRIGA reactor facility at the Medical University of Hannover (MHH). Radioactive waste resulting from this dismantling will be disposed of externally, any remaining materials as well as the building structures will then be measured to ensure there is no residual activity. In preparation for this and to plan the techniques which will be used to dismantle the reactor, calculations were made in order to determine the amount of activity and the dose rates for the reactor tank and its inside components as well as for the biological shield and its radial beam tube.

  12. More Experiments and Calculations.

    ERIC Educational Resources Information Center

    Siddons, J. C.

    1984-01-01

    Describes two experiments that illustrate basic ideas but would be difficult to carry out. Also presents activities and experiments on rainbow cups, electrical charges, electrophorus calculation, pulse electrometer, a skidding car, and on the Oersted effect. (JN)

  13. Zero Pearson coefficient for strongly correlated growing trees

    NASA Astrophysics Data System (ADS)

    Dorogovtsev, S. N.; Ferreira, A. L.; Goltsev, A. V.; Mendes, J. F. F.

    2010-03-01

    We obtained Pearson’s coefficient of strongly correlated recursive networks growing by preferential attachment of every new vertex by m edges. We found that the Pearson coefficient is exactly zero in the infinite network limit for the recursive trees (m=1) . If the number of connections of new vertices exceeds one (m>1) , then the Pearson coefficient in the infinite networks equals zero only when the degree distribution exponent γ does not exceed 4. We calculated the Pearson coefficient for finite networks and observed a slow power-law-like approach to an infinite network limit. Our findings indicate that Pearson’s coefficient strongly depends on size and details of networks, which makes this characteristic virtually useless for quantitative comparison of different networks.

  14. Zero Pearson coefficient for strongly correlated growing trees.

    PubMed

    Dorogovtsev, S N; Ferreira, A L; Goltsev, A V; Mendes, J F F

    2010-03-01

    We obtained Pearson's coefficient of strongly correlated recursive networks growing by preferential attachment of every new vertex by m edges. We found that the Pearson coefficient is exactly zero in the infinite network limit for the recursive trees (m=1). If the number of connections of new vertices exceeds one (m>1), then the Pearson coefficient in the infinite networks equals zero only when the degree distribution exponent gamma does not exceed 4. We calculated the Pearson coefficient for finite networks and observed a slow power-law-like approach to an infinite network limit. Our findings indicate that Pearson's coefficient strongly depends on size and details of networks, which makes this characteristic virtually useless for quantitative comparison of different networks.

  15. Synthesis, spectral characterization, computational calculations and biological activity of complexes designed from NNO donor Schiff-base ligand

    NASA Astrophysics Data System (ADS)

    El-Gammal, Ola A.; El-Reash, G. M. Abu; Yousef, T. A.; Mefreh, M.

    2015-07-01

    A new series of Co(II), Ni(II) and Cu(II) complexes of (Z)-2-oxo-2-(phenylamino)-N‧-(1-(pyridin-2-yl)ethylidene)acetohydrazide (H2OPPAH) have been prepared and characterized by conventional techniques. The spectral data indicated that the ligand acts as neutral or mononegative NNO tridentate. On the basis of magnetic and electronic spectral data an octahedral geometry for Ni(II) and Cu(II) complexes and a tetrahedral geometry for Co(II) complex have been proposed. The molecular modeling using DFT method are drawn showing the bond length, bond angle, chemical reactivity, energy components (kcal/mol) and binding energy (kcal/mol) for all title compounds. The Kinetic parameters were determined for each thermal degradation stages of the ligand and its complexes using Coats-Redfern and Horowitz-Metzger methods. Also, the compounds were screened for antioxidant activity using ABTS free radical, anti-hemolytic, and in vitro cytotoxic assay. H2OPPAH showed the potent antioxidant activity followed by Co(II) and Cu(II) complexes. On the other hand Ni(II) complex exhibited weak antioxidant activity using ABTS free radical and Erlich and strong erythrocyte hemolysis activity.

  16. Synthesis, spectral characterization, computational calculations and biological activity of complexes designed from NNO donor Schiff-base ligand.

    PubMed

    El-Gammal, Ola A; Abu El-Reash, G M; Yousef, T A; Mefreh, M

    2015-07-05

    A new series of Co(II), Ni(II) and Cu(II) complexes of (Z)-2-oxo-2-(phenylamino)-N'-(1-(pyridin-2-yl)ethylidene)acetohydrazide (H2OPPAH) have been prepared and characterized by conventional techniques. The spectral data indicated that the ligand acts as neutral or mononegative NNO tridentate. On the basis of magnetic and electronic spectral data an octahedral geometry for Ni(II) and Cu(II) complexes and a tetrahedral geometry for Co(II) complex have been proposed. The molecular modeling using DFT method are drawn showing the bond length, bond angle, chemical reactivity, energy components (kcal/mol) and binding energy (kcal/mol) for all title compounds. The Kinetic parameters were determined for each thermal degradation stages of the ligand and its complexes using Coats-Redfern and Horowitz-Metzger methods. Also, the compounds were screened for antioxidant activity using ABTS free radical, anti-hemolytic, and in vitro cytotoxic assay. H2OPPAH showed the potent antioxidant activity followed by Co(II) and Cu(II) complexes. On the other hand Ni(II) complex exhibited weak antioxidant activity using ABTS free radical and Erlich and strong erythrocyte hemolysis activity.

  17. Egg Bungee Jump!: A Pre-Engineering Activity Based on Calculation, Risk, Failure, Success--and Serendipity!

    ERIC Educational Resources Information Center

    Fitzgerald, Mike; Brand, Lance

    2011-01-01

    The separation of content between science, math, engineering, and technology education should not exist. Working with the relationship between these content areas enhances students' efforts to learn about the physical world--and the Bungee Jump offers one great way to go about it. This article describes an activity called the Egg Bungee Jump which…

  18. A general relationship for the second virial refraction coefficient

    SciTech Connect

    Seminogov, V.N.; Sinel'nikov, S.P.; Timoshenko, N.I.; Yamnov, A.L.

    1986-05-01

    Experimental data have been used to obtain a general formula for the second virial refraction coefficient as a function of temperature. A qualitative analysis of the formula is given. Laser techinques have substantially extended the scope for optical methods in thermophysical research, including high-temperature processes. The general formula for the second virial refraction coefficient presented enables one to calculate polarizabilities at low densities.

  19. Gruneisen parameter and thermal expansion coefficients of NiSi2 from first-principles

    NASA Astrophysics Data System (ADS)

    Niranjan, Manish K.; Sampath Kumar, V.; Karthikeyan, R.

    2014-07-01

    Metal silicides are highly important materials due to their fascinating properties and diverse applications in microelectronics. In this work, we have studied the Gruneisen parameter, thermal expansion and other thermodynamic properties of nickel-disilicide (NiSi2) using the density-functional theoretical framework. The Gruneisen parameter dispersions, thermal expansion coefficients, heat capacities and bulk modulus are calculated from volume dependence of phonon frequencies. The frequencies of zone-centre phonon modes are calculated to be 311 cm-1 (infrared active) and 323 cm-1 (Raman active) and are in good agreement with reported Raman scattering data. The thermodynamic Gruneisen parameter and Debye temperature are calculated to be 1.85 K and 535 K respectively. The calculated linear thermal expansion coefficient (˜12.1 × 10-6 K-1) is found to be in good agreement with its recently reported experimental value. The theoretical results are interesting and are expected to stimulate experimental investigations of thermal properties of NiSi2 and other silicides.

  20. Transport coefficients for dense metal plasmas

    NASA Astrophysics Data System (ADS)

    Kuhlbrodt, Sandra; Redmer, Ronald

    2000-11-01

    Thermoelectric transport coefficients of metal plasmas are calculated within the linear response theory applied previously to determine the electrical conductivity of Al and Cu plasmas [R. Redmer, Phys. Rev. E 59, 1073 (1999)]. We consider temperatures of 1-3 eV and densities of 0.001-1 g/cm3 as relevant in rapid wire evaporation experiments. The plasma composition is calculated considering higher ionization stages of atoms up to 5+, and solving the respective system of coupled mass action laws. Interactions between charged particles are treated on T matrix level. Results for the electrical conductivity of various metal plasmas are in reasonable agreement with experimental data. Thermal conductivity and thermopower are also given. In addition, we compare with experimental data for temperatures up to 25 eV and liquidlike densities.