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Sample records for activity coefficients calculated

  1. 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

  2. Code System to Calculate Correlation & Regression Coefficients.

    1999-11-23

    Version 00 PCC/SRC is designed for use in conjunction with sensitivity analyses of complex computer models. PCC/SRC calculates the partial correlation coefficients (PCC) and the standardized regression coefficients (SRC) from the multivariate input to, and output from, a computer model.

  3. Calculation of self-diffusion coefficients in iron

    SciTech Connect

    Zhang, Baohua

    2014-01-15

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

  4. 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.

  5. 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

  6. 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

  7. Calculation of fusion product angular correlation coefficients for fusion plasmas

    SciTech Connect

    Murphy, T.J.

    1987-08-01

    The angular correlation coefficients for fusion products are calculated in the cases of Maxwellian and beam-target plasmas. Measurement of these coefficients as a localized ion temperature or fast-ion diagnostic is discussed. 8 refs., 7 figs., 1 tab.

  8. 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.

  9. Coefficient of variation calculated from the range for skewed distributions.

    PubMed

    Rhiel, G Steven

    2006-02-01

    In this research a coefficient of variation (CVS(high.low)) is developed that is calculated from the highest and lowest values in a set of data for samples from skewed distributions. A correction factor is determined such that CVS(high-low) is a dose estimate of the population coefficient of variation when sampling from three skewed chi-squared distributions and three skewed empirical distributions. The empirical distributions are from "real-world" data sets in psychology and education.

  10. Calculating rotordynamic coefficients of seals by finite-difference techniques

    NASA Technical Reports Server (NTRS)

    Dietzen, F. J.; Nordmann, R.

    1987-01-01

    For modelling the turbulent flow in a seal the Navier-Stokes equations in connection with a turbulence (kappa-epsilon) model are solved by a finite-difference method. A motion of the shaft round the centered position is assumed. After calculating the corresponding flow field and the pressure distribution, the rotor-dynamic coefficients of the seal can be determined. These coefficients are compared with results obtained by using the bulk flow theory of Childs and with experimental results.

  11. 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…

  12. Calculator-Active Materials.

    ERIC Educational Resources Information Center

    Crow, Tracy, Ed.; Harris, Julia, Ed.

    1997-01-01

    This journal contains brief descriptions of calculator-active materials that were found using Resource Finder, the searchable online catalog of curriculum resources from the Eisenhower National Clearinghouse (ENC). It features both the calculators themselves and the activity books that are used with them. Among the calculators included are those…

  13. 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.

  14. 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

  15. New calculations of neutron kerma coefficients and dose equivalent.

    PubMed

    Liu, Zhenzhou; Chen, Jinxiang

    2008-06-01

    For neutron energies ranging from 1 keV to 20 MeV, the kerma coefficients for elements H, C, N, O, light water, and ICRU tissue were deduced respectively from microscopic cross sections and Monte Carlo simulation (MCNP code). The results are consistent within admitted uncertainties with values evaluated by an international group (Chadwick et al 1999 Med. Phys. 26 974-91). The ambient dose equivalent generated in the ISO-recommended neutron field for an Am-Be neutron source (ISO 8529-1: 2001(E)) was obtained from the kerma coefficients and Monte Carlo calculation. In addition, it was calculated directly by multiplying the neutron fluence by the fluence-to-ambient dose conversion coefficients recommended by ICRP (ICRP 1996 ICRP Publication 74 (Oxford: Pergamon)). The two results agree well with each other. The main feature of this work is our Monte Carlo simulation design and the treatments differing from the work of others in the calculation of neutron energy transfer in non-elastic processes. PMID:18495982

  16. Using the range to calculate the coefficient of variation.

    PubMed

    Rhiel, G Steven

    2004-12-01

    In this research a coefficient of variation (CVhigh-low) is calculated from the highest and lowest values in a set of data. Use of CVhigh-low when the population is normal, leptokurtic, and skewed is discussed. The statistic is the most effective when sampling from the normal distribution. With the leptokurtic distributions, CVhigh-low works well for comparing the relative variability between two or more distributions but does not provide a very "good" point estimate of the population coefficient of variation. With skewed distributions CVhigh-low works well in identifying which data set has the more relative variation but does not specify how much difference there is in the variation. It also does not provide a "good" point estimate.

  17. TI-73 Calculator Activities

    ERIC Educational Resources Information Center

    Phillips-Bey, Carol K.

    2004-01-01

    This article describes TI-73 calculator activities appropriate for middle school students. It was found that the use of the calculator allowed for higher-level thinking and a richer exploration of mathematical ideas by students. [Included with this article are "Dice Roll Worksheet" and "Transforming Tree Worksheet".] (Contains 9 figures.)

  18. 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.

  19. 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.

  20. Fuel temperature reactivity coefficient calculation by Monte Carlo perturbation techniques

    SciTech Connect

    Shim, H. J.; Kim, C. H.

    2013-07-01

    We present an efficient method to estimate the fuel temperature reactivity coefficient (FTC) by the Monte Carlo adjoint-weighted correlated sampling method. In this method, a fuel temperature change is regarded as variations of the microscopic cross sections and the temperature in the free gas model which is adopted to correct the asymptotic double differential scattering kernel. The effectiveness of the new method is examined through the continuous energy MC neutronics calculations for PWR pin cell problems. The isotope-wise and reaction-type-wise contributions to the FTCs are investigated for two free gas models - the constant scattering cross section model and the exact model. It is shown that the proposed method can efficiently predict the reactivity change due to the fuel temperature variation. (authors)

  1. Improved transfer matrix methods for calculating quantum transmission coefficient.

    PubMed

    Biswas, Debabrata; Kumar, Vishal

    2014-07-01

    Methods for calculating the transmission coefficient are proposed, all of which arise from improved nonreflecting WKB boundary conditions at the edge of the computational domain in one-dimensional geometries. In the first, the Schrödinger equation is solved numerically, while the second is a transfer matrix (TM) algorithm where the potential is approximated by steps, but with the first and last matrix modified to reflect the new boundary condition. Both methods give excellent results with first-order WKB boundary conditions. The third uses the transfer matrix method with third-order WKB boundary conditions. For the parabolic potential, the average error for the modified third-order TM method reduces by factor of 4100 over the unmodified TM method.

  2. Calculation Of The Interdiffusion Coefficient In The Cu-Zn Diffusion Couple

    NASA Astrophysics Data System (ADS)

    Hoxha, Adhurim; Oettel, Heinrich; Heger, Dietrich

    2010-01-01

    A quantitative analysis of multiphase diffusion in Cu-Zn diffusion couple is presented. The analysis is based in using the concentration profiles provided by electron micro-beam analyzer. From the dependence of the square of phase thickness from annealing time, the growth constant for each phase in each annealing temperature can be calculated. Knowing the growth constant of γ and ɛ phases one can calculate the activation energy and the diffusion coefficient of the above mentioned intermetallic phases.

  3. New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups

    NASA Astrophysics Data System (ADS)

    Zuend, A.; Marcolli, C.; Booth, A. M.; Lienhard, D. M.; Soonsin, V.; Krieger, U. K.; Topping, D. O.; McFiggans, G.; Peter, T.; Seinfeld, J. H.

    2011-05-01

    We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) at room temperature. AIOMFAC combines a Pitzer-like electrolyte solution model with a UNIFAC-based group-contribution approach and explicitly accounts for interactions between organic functional groups and inorganic ions. Such interactions constitute the salt-effect, may cause liquid-liquid phase separation, and affect the gas-particle partitioning of aerosols. The previous AIOMFAC version was parameterized for alkyl and hydroxyl functional groups of alcohols and polyols. With the goal to describe a wide variety of organic compounds found in atmospheric aerosols, we extend here the parameterization of AIOMFAC to include the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkenyl, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon. Thermodynamic equilibrium data of organic-inorganic systems from the literature are critically assessed and complemented with new measurements to establish a comprehensive database. The database is used to determine simultaneously the AIOMFAC parameters describing interactions of organic functional groups with the ions H+, Li+, Na+, K+, NH4+, Mg2+, Ca2+, Cl-, Br-, NO3-, HSO4-, and SO42-. Detailed descriptions of different types of thermodynamic data, such as vapor-liquid, solid-liquid, and liquid-liquid equilibria, and their use for the model parameterization are provided. Issues regarding deficiencies of the database, types and uncertainties of experimental data, and limitations of the model, are discussed. The challenging parameter optimization problem is solved with a novel combination of powerful global minimization algorithms. A number of exemplary calculations for systems containing atmospherically relevant aerosol components are shown. Amongst others, we discuss aqueous mixtures of ammonium sulfate with

  4. New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups

    NASA Astrophysics Data System (ADS)

    Zuend, A.; Marcolli, C.; Booth, A. M.; Lienhard, D. M.; Soonsin, V.; Krieger, U. K.; Topping, D. O.; McFiggans, G.; Peter, T.; Seinfeld, J. H.

    2011-09-01

    We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) at room temperature. AIOMFAC combines a Pitzer-like electrolyte solution model with a UNIFAC-based group-contribution approach and explicitly accounts for interactions between organic functional groups and inorganic ions. Such interactions constitute the salt-effect, may cause liquid-liquid phase separation, and affect the gas-particle partitioning of aerosols. The previous AIOMFAC version was parameterized for alkyl and hydroxyl functional groups of alcohols and polyols. With the goal to describe a wide variety of organic compounds found in atmospheric aerosols, we extend here the parameterization of AIOMFAC to include the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkenyl, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon. Thermodynamic equilibrium data of organic-inorganic systems from the literature are critically assessed and complemented with new measurements to establish a comprehensive database. The database is used to determine simultaneously the AIOMFAC parameters describing interactions of organic functional groups with the ions H+, Li+, Na+, K+, NH4+, Mg2+, Ca2+, Cl-, Br-, NO3-, HSO4-, and SO42-. Detailed descriptions of different types of thermodynamic data, such as vapor-liquid, solid-liquid, and liquid-liquid equilibria, and their use for the model parameterization are provided. Issues regarding deficiencies of the database, types and uncertainties of experimental data, and limitations of the model, are discussed. The challenging parameter optimization problem is solved with a novel combination of powerful global minimization algorithms. A number of exemplary calculations for systems containing atmospherically relevant aerosol components are shown. Amongst others, we discuss aqueous mixtures of ammonium sulfate with

  5. Photolysis Rate Coefficient Calculations in Support of SOLVE Campaign

    NASA Technical Reports Server (NTRS)

    Lloyd, Steven A.; Swartz, William H.

    2001-01-01

    The objectives for this SOLVE project were 3-fold. First, we sought to calculate a complete set of photolysis rate coefficients (j-values) for the campaign along the ER-2 and DC-8 flight tracks. En route to this goal, it would be necessary to develop a comprehensive set of input geophysical conditions (e.g., ozone profiles), derived from various climatological, aircraft, and remotely sensed datasets, in order to model the radiative transfer of the atmosphere accurately. These j-values would then need validation by comparison with flux-derived j-value measurements. The second objective was to analyze chemistry along back trajectories using the NASA/Goddard chemistry trajectory model initialized with measurements of trace atmospheric constituents. This modeling effort would provide insight into the completeness of current measurements and the chemistry of Arctic wintertime ozone loss. Finally, we sought to coordinate stellar occultation measurements of ozone (and thus ozone loss) during SOLVE using the Midcourse Space Experiment(MSX)/Ultraviolet and Visible Imagers and Spectrographic Imagers (UVISI) satellite instrument. Such measurements would determine ozone loss during the Arctic polar night and represent the first significant science application of space-based stellar occultation in the Earth's atmosphere.

  6. Photolysis Rate Coefficient Calculations in Support of SOLVE Campaign

    NASA Technical Reports Server (NTRS)

    Lloyd, Steven A.; Swartz, William H.

    2001-01-01

    The objectives for this SOLVE project were 3-fold. First, we sought to calculate a complete set of photolysis rate coefficients (j-values) for the campaign along the ER-2 and DC-8 flight tracks. En route to this goal, it would be necessary to develop a comprehensive set of input geophysical conditions (e.g., ozone profiles), derived from various climatological, aircraft, and remotely sensed datasets, in order to model the radiative transfer of the atmosphere accurately. These j-values would then need validation by comparison with flux-derived j-value measurements. The second objective was to analyze chemistry along back trajectories using the NASA/Goddard chemistry trajectory model initialized with measurements of trace atmospheric constituents. This modeling effort would provide insight into the completeness of current measurements and the chemistry of Arctic wintertime ozone loss. Finally, we sought to coordinate stellar occultation measurements of ozone (and thus ozone loss) during SOLVE using the MSX/UVISI satellite instrument. Such measurements would determine ozone loss during the Arctic polar night and represent the first significant science application of space-based stellar occultation in the Earth's atmosphere.

  7. 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.

  8. First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model

    NASA Astrophysics Data System (ADS)

    Wu, Qiong; Li, Shu-Suo; Ma, Yue; Gong, Sheng-Kai

    2012-10-01

    The diffusion coefficients of several alloying elements (Al, Mo, Co, Ta, Ru, W, Cr, Re) in Ni are directly calculated using the five-frequency model and the first principles density functional theory. The correlation factors provided by the five-frequency model are explicitly calculated. The calculated diffusion coefficients show their excellent agreement with the available experimental data. Both the diffusion pre-factor (D0) and the activation energy (Q) of impurity diffusion are obtained. The diffusion coefficients above 700 K are sorted in the following order: DAl > DCr > DCo > DTa > DMo > DRu > DW > DRe. It is found that there is a positive correlation between the atomic radius of the solute and the jump energy of Ni that results in the rotation of the solute-vacancy pair (E1). The value of E2-E1 (E2 is the solute diffusion energy) and the correlation factor each also show a positive correlation. The larger atoms in the same series have lower diffusion activation energies and faster diffusion coefficients.

  9. 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.

  10. 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.

  11. GYutsis: heuristic based calculation of general recoupling coefficients

    NASA Astrophysics Data System (ADS)

    Van Dyck, D.; Fack, V.

    2003-08-01

    General angular momentum recoupling coefficients can be expressed as a summation formula over products of 6- j coefficients. Yutsis, Levinson and Vanagas developed graphical techniques for representing the general recoupling coefficient as a cubic graph and they describe a set of reduction rules allowing a stepwise generation of the corresponding summation formula. This paper is a follow up to [Van Dyck and Fack, Comput. Phys. Comm. 151 (2003) 353-368] where we described a heuristic algorithm based on these techniques. In this article we separate the heuristic from the algorithm and describe some new heuristic approaches which can be plugged into the generic algorithm. We show that these new heuristics lead to good results: in many cases we get a more efficient summation formula than our previous approach, in particular for problems of higher order. In addition the new features and the use of our program GYutsis, which implements these techniques, is described both for end users and application programmers. Program summaryTitle of program: CycleCostAlgorithm, GYutsis Catalogue number: ADSA Program Summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSA Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland. Users may obtain the program also by downloading either the compressed tar file gyutsis.tgz (for Unix and Linux) or the zip file gyutsis.zip (for Windows) from our website ( http://caagt.rug.ac.be/yutsis/). An applet version of the program is also available on our website and can be run in a web browser from the URL http://caagt.rug.ac.be/yutsis/GYutsisApplet.html. Licensing provisions: none Computers for which the program is designed: any computer with Sun's Java Runtime Environment 1.4 or higher installed. Programming language used: Java 1.2 (Compiler: Sun's SDK 1.4.0) No. of lines in program: approximately 9400 No. of bytes in distributed program, including test data, etc.: 544 117 Distribution format: tar gzip file Nature of

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

    NASA Astrophysics Data System (ADS)

    Perfetti, Christopher M.; Rearden, Bradley T.

    2014-06-01

    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.

  13. 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.

  14. 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)

  15. Calculated Angstroem`s turbidity coefficients for Fairbanks, Alaska

    SciTech Connect

    Fox, J.D.

    1994-10-01

    Angstrom`s turbidity coefficient, {beta}, was determined from measurements of direct normal solar irradiance (broadband) at Fairbanks, Alaska (latitude, 64.82). The frequency distribution and seasonal changes of derived values were similar to those reported for rural sites in other parts of the world, whereas magnitudes were at the lower end of the reported range. The method was sensitive enough to detect a seasonal pattern along with annual deviations associated with hemispheric scale disturbance created by the El Chicon volcanic eruptions of 1982. Daily deviations from the seasonal pattern were associated with antecedent precipitation events and the occurrence of local or regional forest fires in summer and possible episodes of Arctic haze in winter. Knowledge of Angstrom turbidity values will improve representations of solar irradiance in micro- and mesoscale ecological and weather models. 38 refs., 3 figs., 1 tab.

  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. 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.

  18. Calculation of diffusion coefficients of defects and ions in UO2

    NASA Astrophysics Data System (ADS)

    Kuksin, A. Yu.; Smirnova, D. E.

    2014-06-01

    This paper has presented molecular dynamics calculations of the diffusion coefficients of interstitials, vacancies, and vacancy complexes of oxygen and uranium in UO2, as well as the coefficients of ion diffusion provided by these defects. The interatomic potentials have been chosen by comparing the defect formation energies with data of the DFT + U calculations. The results of the calculations have been compared with experimental data on the annealing of defects and the measurements of self-diffusion coefficients of ions. The limitations of the model of point defects for the description of the self-diffusion in nominally stoichiometric UO2 have been discussed.

  19. A FORTRAN program for the calculation and analysis of two-locus linkage disequilibrium coefficients.

    PubMed

    Black, W C; Krafsur, E S

    1985-08-01

    A FORTRAN program was written that calculates composite linkage disequilibrium coefficients from genotypic data. Chi-square tests determine whether coefficients calculated for allele and locus pairs are significantly greater than zero. A subroutine is provided that partitions the variance in linkage disequilibrium into within- and between-subpopulation components. Output obtained from analysis of allozyme data collected from natural subpopulations of the house fly (Musca domestica L.) are included to illustrate features of the program.

  20. Development of continuous-energy eigenvalue sensitivity coefficient calculation methods in the shift Monte Carlo Code

    SciTech Connect

    Perfetti, C.; Martin, W.; Rearden, B.; Williams, M.

    2012-07-01

    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 two small-scale 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. (authors)

  1. A FORTRAN program for ranking and for calculation of Spearman's correlation coefficient.

    PubMed

    Kempi, V

    1985-11-01

    A FORTRAN IV program is presented for ranking data in ascending order. The ranks corrected for ties are printed together with the corresponding raw data, if requested. After ranking, the Spearman's rank correlation coefficient, rs, as well as the corresponding t-value, can be calculated. In these calculations corrections are made for tied values.

  2. Molecular dynamics calculation of the thermal conductivity coefficient of single-layer and multilayer graphene sheets

    NASA Astrophysics Data System (ADS)

    Selezenev, A. A.; Aleinikov, A. Yu.; Ganchuk, N. S.; Ganchuk, S. N.; Jones, R. E.; Zimmerman, J. A.

    2013-04-01

    The thermal conductivity coefficients of single-layer and multilayer graphene sheets have been calculated using the molecular dynamics simulation. Calculations have been performed for graphene sheets with lengths in the range 20-130 nm and at average temperatures in the range 230-630 K. The results obtained have been compared with the experimental data and results of calculations carried out in other works.

  3. 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.

  4. 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%.

  5. Comparison of ICRF-Induced Ion Diffusion Coefficients Calculated with the DC and AORSA Codes

    SciTech Connect

    Harvey, R. W.; Petrov, Yu.; Jaeger, E. F.; Berry, L. A.; Batchelor, D. B.; Bonoli, P. T.; Wright, J. C.

    2009-11-26

    The DC (Diffusion Coefficient) code obtains RF diffusion coefficients by direct numerical integration of the Lorentz force equation for ion motion in the combined equilibrium fields and the RF full wave EM fields from the AORSA full-wave code. Suitable averaging over initial gyro- and toroidal-angle of coordinate 'kicks' after a bounce-period, gives noise-free bounce-averaged diffusion coefficients. For direct comparison with zero-banana-width coefficients from AORSA, perpendicular-drift terms in the Lorentz equation are subtracted off the integration. The DC code has been coupled to the CQL3D Fokker-Planck code. For a C-Mod minority ion ICRF heating test case, the total power absorption using the diffusion coefficients agree well, and the profiles are similarly close. This supports the DC calculation and the Kennel-Engelmann-based, no-correlations, coefficient calculation in AORSA. However, resonance correlations cause large differences in the pitch angle variations of the diffusion coefficients, and in the resulting evolution of the ion distribution functions.

  6. Comparison of ICRF-Induced Ion Diffusion Coefficients Calculated with the DC and AORSA Codes

    NASA Astrophysics Data System (ADS)

    Harvey, R. W.; Petrov, Yu.; Jaeger, E. F.; Berry, L. A.; Batchelor, D. B.; Bonoli, P. T.; Wright, J. C.

    2009-11-01

    The DC (Diffusion Coefficient) code obtains RF diffusion coefficients by direct numerical integration of the Lorentz force equation for ion motion in the combined equilibrium fields and the RF full wave EM fields from the AORSA full-wave code. Suitable averaging over initial gyro- and toroidal-angle of coordinate "kicks" after a bounce-period, gives noise-free bounce-averaged diffusion coefficients. For direct comparison with zero-banana-width coefficients from AORSA, perpendicular-drift terms in the Lorentz equation are subtracted off the integration. The DC code has been coupled to the CQL3D Fokker-Planck code. For a C-Mod minority ion ICRF heating test case, the total power absorption using the diffusion coefficients agree well, and the profiles are similarly close. This supports the DC calculation and the Kennel-Engelmann-based, no-correlations, coefficient calculation in AORSA. However, resonance correlations cause large differences in the pitch angle variations of the diffusion coefficients, and in the resulting evolution of the ion distribution functions.

  7. 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.

  8. Online application for the barometric coefficient calculation of the NMDB stations

    NASA Astrophysics Data System (ADS)

    Paschalis, P.; Mavromichalaki, H.; Yanke, V.; Belov, A.; Eroshenko, E.; Gerontidou, M.; Koutroumpi, I.

    2013-02-01

    The primary processing of the neutron monitor data includes all the necessary actions and procedures that each cosmic ray station follows in order to provide the worldwide neutron monitor network with good quality data. One of the main corrections of the primary data is the pressure correction due to the barometric effect. The barometric effect induces variations to the measured data of the neutron monitors which are related to the variations of the local atmospheric pressure of the stations. This correction requires the definition of the barometric coefficient which is calculated experimentally. The accurate calculation of the coefficient is a prerequisite for the quality of the data. This paper presents the implementation of an online tool which calculates the barometric coefficient of a cosmic ray station, by taking advantage of the fact that most stations publish their data on the Neutron Monitor Data Base.

  9. 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.

  10. Dependence of the osmotic coefficients and average ionic activity coefficients on hydrophobic hydration in solutions

    NASA Astrophysics Data System (ADS)

    Sergievskii, V. V.; Rudakov, A. M.

    2016-08-01

    The model that considers the nonideality of aqueous solutions of electrolytes with allowance for independent contributions of hydration of ions of various types and electrostatic interactions was substantiated using the cluster ion model. The empirical parameters in the model equations were found to be the hydrophilic and hydrophobic hydration numbers of ions in the standard state and the dispersion of their distribution over the stoichiometric coefficients. A mathematically adequate description of the concentration dependences of the osmotic coefficients and average ion activity coefficients of electrolytes was given for several systems. The difference in the rate of the decrease in the hydrophilic and hydrophobic hydration numbers of ions leads to extremum concentration dependences of the osmotic coefficients, which were determined by other authors from isopiestic data for many electrolytes and did not find explanation.

  11. A model for calculating heat transfer coefficient concerning ethanol-water mixtures condensation

    NASA Astrophysics Data System (ADS)

    Wang, J. S.; Yan, J. J.; Hu, S. H.; Yang, Y. S.

    2010-03-01

    The attempt of the author in this research is made to calculate a heat transfer coefficient (HTC) by combining the filmwise theory with the dropwise notion for ethanol-water mixtures condensation. A new model, including ethanol concentration, vapor pressure and velocity, is developed by introducing a characteristic coefficient to combine the two mentioned-above theories. Under different concentration, pressure and velocity, the calculation is in comparison with experiment. It turns out that the calculation value is in good agreement with the experimental result; the maximal error is within ±30.1%. In addition, the model is applied to calculate related experiment in other literature and the values obtained agree well with results in reference.

  12. Comparison of experimental and calculated calibration coefficients for a high sensitivity ionization chamber.

    PubMed

    Amiot, M N; Mesradi, M R; Chisté, V; Morin, M; Rigoulay, F

    2012-09-01

    The response of a Vacutec 70129 ionization chamber was calculated using the PENELOPE-2008 Monte Carlo code and compared to experimental data. The filling gas mixture composition and its pressure have been determined using IC simulated response adjustment to experimental results. The Monte Carlo simulation revealed a physical effect in the detector response to photons due to the presence of xenon in the chamber. A very good agreement is found between calculated and experimental calibration coefficients for 17 radionuclides.

  13. 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.

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

    PubMed

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

    2004-01-01

    In this work, the MCNP4B code has been employed to calculate conversion coefficients from air kerma to the ambient dose equivalent, H*(10)/Ka, for monoenergetic photon energies from 10 keV to 50 MeV, assuming the kerma approximation. Also estimated are the H*(10)/Ka for photon beams produced by linear accelerators, such as Clinac-4 and Clinac-2500, after transmission through primary barriers of radiotherapy treatment rooms. The results for the conversion coefficients for monoenergetic photon energies, with statistical uncertainty <2%, are compared with those in ICRP publication 74 and good agreements were obtained. The conversion coefficients calculated for real clinic spectra transmitted through walls of concrete of 1, 1.5 and 2 m thick, are in the range of 1.06-1.12 Sv Gy(-1). PMID:15367760

  15. 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.

  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. 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…

  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. 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.

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

    SciTech Connect

    Scala, Fabrizio

    2010-01-15

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

  1. New features of the IC(4) code and comparison of internal conversion coefficient calculations.

    PubMed

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

    2002-01-01

    The IC(4) software developed to compare calculated internal conversion coefficients (ICC) has been enhanced by adding new features through the use of Borland Delphi and TeeChart. Particularly, the 3D-graph option enhances the possibilities of analyzing calculated ICC values. For example, the comparison between the results given by three sets of theoretical ICC tables for any arbitrary pair of calculated ICC can be presented in a much clearer manner. Their differences can be displayed as energy vs. atomic number surfaces. Results from the analyses of K-shell and total ICCs for E2, E3, M2, M3, and M4 multipolarity are discussed. PMID:11839014

  2. Calculation of heat transfer coefficients at the ingot surface during DC casting

    SciTech Connect

    Kuwana, K.; Viswanathan, S.; Clark, John A, III; Sabau, A.; Hassan, M.; Saito, K.; Das, S.

    2005-02-01

    Surface heat transfer coefficients representing the various regimes of water cooling during the Direct Chill (DC) casting of aluminum 3004 alloy ingots have been calculated using the inverse heat transfer technique. ProCAST, a commercial casting simulation package, which includes heat transfer, fluid flow, solidification, and inverse heat transfer, was used for this effort. Thermocouple data from an experimental casting run, and temperature-dependent thermophysical properties of the alloy were used in the calculation. The use of a structured vs. unstructured mesh was evaluated. The calculated effective heat transfer coefficient, which is a function of temperature and time, covers three water cooling regimes, i.e., convection, nucleate boiling, and film boiling, and the change of water flow rate with time.

  3. Quantum Calculation of Inelastic CO Collisions with H. III. Rate Coefficients for Ro-vibrational Transitions

    NASA Astrophysics Data System (ADS)

    Song, L.; Balakrishnan, N.; Walker, K. M.; Stancil, P. C.; Thi, W. F.; Kamp, I.; van der Avoird, A.; Groenenboom, G. C.

    2015-11-01

    We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K ≤ T ≤ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of Song et al. Rate coefficients for ro-vibrational v=1,j=0-30\\to v\\prime =0,j\\prime transitions were obtained from scattering cross sections previously computed with the close-coupling (CC) method by Song et al. Combining these with the rate coefficients for vibrational v=1-5\\to v\\prime \\lt v quenching obtained with the infinite-order sudden approximation, we propose a new extrapolation scheme that yields the rate coefficients for ro-vibrational v=2-5,j=0-30\\to v\\prime ,j\\prime de-excitation. Cross sections and rate coefficients for ro-vibrational v=2,j=0-30\\to v\\prime =1,j\\prime transitions calculated with the CC method confirm the effectiveness of this extrapolation scheme. Our calculated and extrapolated rates are very different from those that have been adopted in the modeling of many astrophysical environments. The current work provides the most comprehensive and accurate set of ro-vibrational de-excitation rate coefficients for the astrophysical modeling of the H-CO collision system. The application of the previously available and new data sets in astrophysical slab models shows that the line fluxes typically change by 20%-70% in high temperature environments (800 K) with an H/H2 ratio of 1; larger changes occur for lower temperatures.

  4. 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.

  5. First principles calculation of thermal expansion coefficients of pure and Cr doped α-alumina crystals

    NASA Astrophysics Data System (ADS)

    Tohei, Tetsuya; Watanabe, Yuito; Lee, Hak-Sung; Ikuhara, Yuichi

    2016-10-01

    We have performed theoretical analysis of thermal expansion behavior of alumina crystals under finite temperature based on first principles phonon state calculations. Liner thermal expansion coefficients of a pure α-alumina crystal have been evaluated based on quasi-harmonic approximation including crystalline anisotropy. The Cr doping effect on the alumina crystal has also been examined and found that the doping can cause a noticeable change on the thermal expansion coefficient. The present results demonstrate that the first principles theoretical approach can be helpful for reproducing or predicting thermal expansion behaviors including dopant effects, which may pave a way for possible control of thermal expansion of materials by doping or alloying.

  6. First-Principles Calculation of the Third Virial Coefficient of Helium

    PubMed Central

    Garberoglio, Giovanni; Harvey, Allan H.

    2009-01-01

    Knowledge of the pair and three-body potential-energy surfaces of helium is now sufficient to allow calculation of the third density virial coefficient, C(T), with significantly smaller uncertainty than that of existing experimental data. In this work, we employ the best available pair and three-body potentials for helium and calculate C(T) with path-integral Monte Carlo (PIMC) calculations supplemented by semiclassical calculations. The values of C(T) presented extend from 24.5561 K to 10 000 K. In the important metrological range of temperatures near 273.16 K, our uncertainties are smaller than the best experimental results by approximately an order of magnitude, and the reduction in uncertainty at other temperatures is at least as great. For convenience in calculation of C(T) and its derivatives, a simple correlating equation is presented. PMID:27504226

  7. 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.

  8. Protein partition coefficients can be estimated efficiently by hybrid shortcut calculations.

    PubMed

    Kress, Christian; Sadowski, Gabriele; Brandenbusch, Christoph

    2016-09-10

    The extraction of therapeutic proteins like monoclonal antibodies in aqueous two-phase systems (ATPS) is a suitable alternative to common cost intensive chromatographic purification steps within the downstream processing. Thereby the protein partitioning can be selectively changed using a displacement agent (additional salt) in order to allow for a successful purification of the target protein. Within this work a new shortcut strategy for the calculation of protein partition coefficients in polymer-salt ATPS is presented. The required protein-solute (phase-forming component, displacement agent) interactions are covered by the cross virial coefficient B23 measured by composition gradient multi-angle light scattering (CG-MALS). Using this shortcut calculation allows for an efficient determination of the partition coefficients of the target protein immunoglobulin G (IgG) and the impurity human serum albumin (HSA) within PEG-citrate and PEG-phosphate ATPS independently on the protein concentration. We demonstrate that the selection of a suitable displacement agent allowing for a selective purification of IgG from HSA is accessible by B23. Based on the determination of the protein-protein interactions via CG-MALS covered by the second osmotic virial coefficient B22 a further optimization of ATPS preventing protein precipitation is enabled. The results show that our approach contributes to an efficient downstream processing development. PMID:27388598

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

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

    PubMed

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

    2016-07-01

    Accurate virial coefficients B_{N}(λ,ɛ) (where ɛ is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N=5-9 and well widths λ=1.1-2.0 using a very fast recursive method. The efficiency of the algorithm is enhanced significantly by exploiting permutation symmetry and by storing integrands for reuse during the calculation. For N=9 the storage requirements become sufficiently large that a parallel algorithm is developed. The methodology is general and is applicable to other discrete potentials. The computed coefficients are precise even near the critical temperature, and thus open up possibilities for analysis of criticality of the system, which is currently not accessible by any other means. PMID:27575230

  11. Calculation of a plasma HgDyI{sub 3} transport coefficients

    SciTech Connect

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

    2015-05-15

    This work is devoted to the calculation of the chemical composition and transport coefficients of HgDyI{sub 3} 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.

  12. 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.

  13. 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.

  14. The relationship between mean channel selection and the calculated coefficient of variation.

    PubMed

    Schuette, W H; Carducci, E; Marti, G E; Shackney, S E; Eden, M

    1985-09-01

    Calculated coefficients of variation (CV) taken from the quotient of the standard deviation (S.D.) and the mean value of measured distributions are often used as an indicator of system performance in linear flow cytometry (FCM). The ability of the calculated CV to estimate the true CV of the underlying experiment before grouping (channelization) is dependent on the relationship between the width of the data channels and the magnitude of the S.D. of the measured distribution. When the channel width is equal to the S.D. of a distribution, the calculated CV is approximately 20% larger than the true CV of an experiment. By the time the S.D. is only one-half of a channel width, the calculated CV is unreliable. When the distribution S.D. is narrower than a channel's width, small changes in the distribution mean value will cause large variations in the calculated CV. As the true CV decreases, the calculation must be made with higher mean channel values. This dependence of calculated CV accuracy upon the relationship between S.D. and channel width places limitations upon mean channel selection that must be considered when using CV calculations for evaluating system performance, especially when looking for small improvements during optical alignment procedures. When an instrument is assumed to have a constant CV and the data are collected linearly, it is possible to improve the CV estimation accuracy by placing distributions in higher-numbered channels.(ABSTRACT TRUNCATED AT 250 WORDS)

  15. 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.

  16. Measurement of diffusion coefficients of VOCs for building materials: review and development of a calculation procedure.

    PubMed

    Haghighat, F; Lee, C S; Ghaly, W S

    2002-06-01

    The measurement and prediction of building material emission rates have been the subject of intensive research over the past decade, resulting in the development of advanced sensory and chemical analysis measurement techniques as well as the development of analytical and numerical models. One of the important input parameters for these models is the diffusion coefficient. Several experimental techniques have been applied to estimate the diffusion coefficient. An extensive literature review of the techniques used to measure this coefficient was carried out, for building materials exposed to volatile organic compounds (VOC). This paper reviews these techniques; it also analyses the results and discusses the possible causes of difference in the reported data. It was noted that the discrepancy between the different results was mainly because of the assumptions made in and the techniques used to analyze the data. For a given technique, the results show that there can be a difference of up to 700% in the reported data. Moreover, the paper proposes what is referred to as the mass exchanger method, to calculate diffusion coefficients considering both diffusion and convection. The results obtained by this mass exchanger method were compared with those obtained by the existing method considering only diffusion. It was demonstrated that, for porous materials, the convection resistance could not be ignored when compared with the diffusion resistance.

  17. Calculating partition coefficients of organic vapors in unsaturated soil and clays

    SciTech Connect

    Chen, D.; Rolston, D.E.; Yamaguchi, Toshiko

    2000-03-01

    Sorption of organic vapors on soil increases dramatically as soil-water content decreases in a dry region. Equations for calculating organic vapor partition coefficients in unsaturated soils as a function of soil-water content are proposed. The equations were based on the hypothesis that organic vapor in soils are found adsorbed onto water-solid and air-solid interfaces and dissolved in the soil solution. In the dry range, where water in soils can be considered the sorbate, water vapor and organic vapor compete for sorption sites with water vapor adsorbed preferentially at the air-solid interfaces because of the higher polarity of water molecules. The air-solid interfaces that are not covered by water molecules and are available for sorption of organic vapor can be estimated according to the Brunauer-Emmett-Teller adsorption theory. The predictions made by the proposed equations were compared with partition coefficients of three volatile organic compounds (VOCs)--benzene, toluene, and trichloroethylene--and a pesticide, diazinon (O,O diethyl O-(2-isopropyl-4-methyl-6-pyrimidinyl) phosphorothioate) in Yolo silt loam, and with partition coefficients of the same three VOCs for two clay minerals. The measured and predicted partition coefficients agreed reasonably well. All parameters of the proposed equations are measurable, and no curve-fitting is needed.

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

    PubMed

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

    2012-07-01

    Some building materials, regularly used in Turkey, such as sand, cement, gas concrete (lightweight, aerated concrete), tile and brick, have been investigated in terms of mass attenuation coefficient (μ/ρ), effective atomic, numbers (Z(eff)), effective electron densities (N(e)) and photon interaction cross section (σ(a)) at 14 different energies from 81- to 1332-keV gamma-ray energies. The gamma rays were detected by using gamma-ray spectroscopy, a High Purity Germanium (HPGe) detector. The elemental compositions of samples were analysed using an energy dispersive X-ray fluorescence spectrometer. Mass attenuation coefficients of these samples have been compared with tabulations based upon the results of WinXcom. The theoretical mass attenuation coefficients were estimated using the mixture rule and the experimental values of investigated parameters were compared with the calculated values. The agreement of measured values of mass attenuation coefficient, effective atomic numbers, effective electron densities and photon interaction cross section with the theory has been found to be quite satisfactory. PMID:22128356

  19. Analysis of ONEDANT code package for the calculation of the Doppler coefficient of reactivity

    SciTech Connect

    Soares, I. ); Miller, W.F.; Perry, R.T. )

    1993-06-01

    The viability of the use of the ONEDANT discrete ordinates code for the calculation of the Doppler coefficient of reactivity for a pressurized water reactor is investigated. The ONEDANT results are compared with benchmark results from a Monte Carlo code, MCNP-3A. A comparison with the results obtained using the CELL-2 and WIMS-AECL codes is also included. The influences of certain variables, such as spatial mesh, S[sub N] angular quadrature order, interaction convergence criterion, boundary conditions, P[sub N] order, and number of energy groups, are analyzed. An alternative benchmark calculation to the Monte Carlo result is attempted to provide some feel for the approximate accuracy of the Monte Carlo calculation. Such an alternative answer is important when less approximate methods are compared with these results.

  20. Topology of calculating pressure and friction coefficients for time-dependent human hip joint lubrication.

    PubMed

    Wierzcholski, Krzysztof

    2011-01-01

    The paper deals with the calculations of the unsteady, impulsive pressure distributions, carrying capacities and friction forces under unsteady conditions in a super-thin layer of biological synovial fluid inside the slide biobearing gap limited by a spherical bone head. Unsteady and random flow conditions for the biobearing lubrication are given. Moreover, the numerical topology of pressure calculation for a difference method is applied. From a mathematical viewpoint the present method for the solution of the modified Reynolds equation allows this problem to be resolved by the partial recurrence nonhomogeneous equation of the second order with variable coefficients. To the best of the author knowledge, an adaptation of the known numerical difference method to the spherical boundary conditions applied during the pressure calculations for a human hip bonehead seems to be decisive.

  1. Monte Carlo calculations of drift velocities and diffusion coefficients of Ar + ions in helium

    NASA Astrophysics Data System (ADS)

    Barata, J. A. S.; Conde, C. A. N.

    2007-09-01

    Results are presented for the calculated drift velocities and diffusion coefficients for Ar + ions in helium at atmospheric pressure, temperature T=300 K and for reduced electric fields E/ N from about 1 Td up to about 150 Td, using Monte Carlo techniques. The drift velocities range from 5.94×10 3 to 559.0×10 3 cm s -1 for the Ar + ions in the ground state 2P 3/2 and from 5.85×10 3 to 545.0×10 3 cm s -1 for the Ar + ions in the metastable excited state 2P 1/2. These values are in good agreement (within about 5%) with the few experimental values available. The mobilities and diffusion coefficients for atomic Ar + ions in helium gas show no significant dependence on the spin state of the ion.

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

    NASA Astrophysics Data System (ADS)

    Johns, Maureen; Liu, Hanli

    2003-07-01

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

  3. Ab initio calculation of oxygen self-diffusion coefficient in uranium dioxide UO2

    NASA Astrophysics Data System (ADS)

    Dorado, Boris; Garcia, Philippe; Torrent, Marc

    Uranium dioxide UO2 is the most widely used nuclear fuel worldwide and its atomic transport properties are relevant to practically all engineering aspects of the material. Although transport properties have already been studied in UO2 by means of first-principles calculations, the ab initio determination of self-diffusion coefficients has up to now remained unreachable because the relevant computational tools were neither available or adapted. The present work reports our results related to the ab initio calculation of the oxygen self-diffusion coefficient in UO2. We first determine the Gibbs free energies of formation of oxygen charged defects by calculating both the electronic and vibrational (hence entropic) contributions. Then, we use the transition state theory in order to compute the effective jump frequency of the defects, which in turn provides us with the value of the pre-exponential factor. The results are compared to self-diffusion data obtained experimentally with a careful monitoring of the relevant thermodynamic conditions (oxygen partial pressure, temperature, impurity content).

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

    PubMed

    Cao, Bing-Yang; Dong, Ruo-Yu

    2014-01-21

    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. PMID:25669403

  5. Calculating the diffusion coefficient for laser cooling of atoms with long-range collisions

    NASA Astrophysics Data System (ADS)

    Smith, A. M.; Burnett, K.; Cooper, J.

    1992-10-01

    A calculation of the collisional diffusion coefficient is made which estimates the effect of collisions in an optical trap. The theory is based on the method of Gordon and Ashkin [Phys. Rev. A 21, 1606 (1980)] and incorporates the equations derived by Smith and Burnett [J. Opt. Soc. Am. B 8, 1592 (1991)] to describe the interaction of two two-level atoms in a laser field. Results are obtained by using a nearest-neighbor model for the collisions and suggest a definite relationship between atomic density and collisional diffusion.

  6. Calculation of an axial temperature distribution using the reflection coefficient of an acoustic wave.

    PubMed

    Červenka, Milan; Bednařík, Michal

    2015-10-01

    This work verifies the idea that in principle it is possible to reconstruct axial temperature distribution of fluid employing reflection or transmission of acoustic waves. It is assumed that the fluid is dissipationless and its density and speed of sound vary along the wave propagation direction because of the fluid temperature distribution. A numerical algorithm is proposed allowing for calculation of the temperature distribution on the basis of known frequency characteristics of reflection coefficient modulus. Functionality of the algorithm is illustrated on a few examples, its properties are discussed. PMID:26520344

  7. 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.

  8. 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.

  9. 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

  10. Reduced basis technique for calculating sensitivity coefficients of nonlinear structural response

    NASA Technical Reports Server (NTRS)

    Noor, Ahmed K.; Peters, Jeanne M.

    1992-01-01

    An efficient reduced basis technique is presented for calculating the sensitivity of nonlinear structural response to variations in the design variables. The structure is discretized by using two-field mixed finite element models. The vector of structural response and its sensitivity coefficients (derivatives with respect to design variables) are each expressed as a linear combination of a small number of basis (or global approximation) vectors. The Bubnov-Galerkin technique is then used to approximate each of the finite element equations governing the response and the sensitivity coefficients by a small number of algebraic equations in the amplitudes of these vectors. The path derivatives (derivatives of the response vector with respect to path parameters, e.g., load parameters) are used as basis vectors for approximating the response. A combination of the path derivatives and their derivatives with respect to the design variables is used for approximating the sensitivity coefficients. The potential of the proposed technique is discussed and its effectiveness is demonstrated by means of numerical examples of laminated composite plates subjected to mechanical and thermal loads.

  11. Analytic calculation of the edge components of the angular Fock coefficients

    NASA Astrophysics Data System (ADS)

    Liverts, Evgeny Z.

    2016-08-01

    The present paper constitutes a development of our previous work devoted to calculations of the angular Fock coefficients ψk ,p(α ,θ ) . Explicit analytic representations for the edge components ψk,0 (0 ) and ψk,0 (k ) with k ≤8 are derived. The methods developed enable such a calculation for arbitrary k . The single-series representation for subcomponent ψ3,0 (2 e ) missed in the author's previous paper is developed. It is also shown how to express some of the complicated subcomponents through hypergeometric and elementary functions. Using the operator FindSequenceFunction of Wolfram's Mathematica, simple explicit representations for some complicated mathematical expressions under consideration have been obtained.

  12. 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

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

    SciTech Connect

    Khalifah, Peter

    2015-01-30

    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 both in computational efficiency and in gaining an intuitive understanding of the effects of absorption on the diffraction data. A matrix of absorption coefficients calculated for μRproducts between 0 and 20 for diffraction angles θDof 0–90° were used to examine the influence of (1) capillary diameter and (2) sample density on the overall scattered intensity as a function of diffraction angle, where μ is the linear absorption coefficient for the sample andRis the capillary radius. On the basis of 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.

  14. 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.

  15. Vibrationally Averaged Long-Range Molecule-Molecule Dispersion Coefficients from Coupled-Cluster Calculations

    NASA Astrophysics Data System (ADS)

    Schmidt, Matthew; Nooijen, Marcel

    2011-06-01

    Recent years have seen increasing interest in the structure and dynamics of molecular clusters formed when a chromophore molecule such as CO_2, OCS or N_2O is solvated by number of He atoms and/or para-H_2 molecules. A key experimental probe of their behaviour is the shift of a chromophore's vibrational transition frequency which occurs when the solvent species are attached to it. Such shifts are driven by the changes in the solvent-chromophore interaction potential upon vibrational excitation of the probe molecule. While `conventional' supermolecule calculations can often provide realistic predictions of such changes in the potential well and repulsive wall region, they become increasingly unreliable for describing the weak interactions at long range where most of the solvent species in a large cluster are located. It is therefore important to have accurate relative-orientation and monomer-stretching dependent long-range C_6, C_8 and C10 dispersion coefficients to incorporate into the models for the interaction potential and for its dependence on the chromophore's vibrational state. This paper describes how those coefficients can be obtained from calculated monomer dipole, quadrupole, and octupole polarizabilities for imaginary frequencies, and by making use of the Casimir-Polder relation and angular momentum coupling to extract orientation-dependent quantities. The calculations are performed using a modified version of the ACES2 program system which allows the calculation of dipole, quadrupole and octupole polarizabilities at the EOM-CCSD level, and of static multipole moments using CCSD(T) calculations and adequate basis sets. For each relevant level of the chromophore, vibrational averaging is performed by calculating the imaginary frequency polarizabilities at judiciously chosen geometries and performing a numerical integration using the free-molecule vibrational wavefunction. Subsequent work will involve merging this long-range part of the potential with a

  16. Non-LTE kinetics modeling of krypton ions: Calculations of radiative cooling coefficients

    NASA Astrophysics Data System (ADS)

    Chung, H.-K.; Fournier, K. B.; Lee, R. W.

    2006-06-01

    For plasmas containing high-Z ions the energy loss due to radiative processes can be important in understanding energy distributions and spectral characteristics. Since high-Z plasmas occur over a wide range of temperature and density conditions, a general non-LTE population kinetics description is required to provide a qualitative and quantitative description for radiative energy loss. We investigate radiative properties of non-LTE krypton plasmas with a collisional-radiative (CR) model constructed from detailed atomic data. This work makes two extensions beyond previous non-LTE kinetics models. First, this model explicitly treats the dielectronic recombination (DR) channels. Second, this model allows one to investigate the higher electron density regimes found commonly in laboratory plasmas. This more comprehensive approach enables the study of population kinetics in a general manner and will provide a systematic guide for reducing a complex model to a simpler one. Specifically, we present the calculations of radiative cooling coefficients of krypton ions as a function of electron density in the optically thin limit. Total, soft X-ray (1.6 keV ≤ E ≤ 12 keV), and hard X-ray ( E ≥ 12 keV) radiative cooling coefficients are given for the plasma conditions of 0.6 keV ≤ Te ≤ 10 keV and 10 14 cm -3 ≤ Ne ≤ 10 24 cm -3. The ionic radiative cooling coefficients provided are sufficient to allow users to construct the total rate from given charge state distributions. Steady-state calculations of the average charge state at given Te and Ne values are also presented.

  17. 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.

  18. 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.

  19. Time-dependent methods for calculating thermal rate coefficients using flux correlation functions

    NASA Astrophysics Data System (ADS)

    Thachuk, Mark; Schatz, George C.

    1992-11-01

    In this paper we study numerical methods for calculating thermal rate coefficients using flux correlation functions, with the goal of determining optimal methods for producing values with a specified accuracy. In all cases we employ grid based methods for solving the time-dependent Schrödinger equation in one mathematical dimension for a simple barrier potential function. The solutions are used to determine the propagator matrix elements needed to evaluate the flux correlation functions. Within this framework, we examine (1) several time-dependent methods for propagating the wave packets, (2) several procedures for evaluating the action of the Hamiltonian on the wave function, (3) the choice of complex time contours for evaluating the rate coefficient expression, (4) alternatives for estimating the initial short-time evolution of the wave packet (which starts as a δ function), (5) quadrature methods for evaluating the spatial and time integrals appearing in the flux correlation function, and (6) special numerical strategies which can dramatically improve the accuracy of the calculation, particularly at low temperatures. We find that several methods yield rate coefficients accurate to 1% or 0.1% using about the same computational effort. These include (a) split-operator time propagators combined with fast-Fourier-transform evaluations of the wave-function derivatives, and (b) the Chebyshev time propagator combined with either an eleventh-order finite-difference or fifth-order spline evaluation of the wave-function derivatives. These finite-difference and spline methods can also be used competitively with the split-operator approach provided that a Crank-Nicholson approximation is utilized in evaluating the action of the kinetic-energy propagator. It was also found that inaccuracies in estimating the initial short-time behavior of the wave function could limit the effectiveness of the more accurate methods. A multigrid approach based on the split

  20. 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.

  1. 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.

  2. 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.

  3. Microscopic calculations of local lipid membrane permittivities and diffusion coefficients for application to electroporation analyses.

    PubMed

    Joshi, R P; Sridhara, V; Schoenbach, K H

    2006-09-22

    Interaction of electric fields with biological systems has begun to receive considerable attention for applications that include field-assisted drug delivery, medical interventions, and genetic engineering. External fields induce the strongest effects at membranes with electroporation being a common feature. Membrane transport in this context of poration is often based on continuum approaches utilizing macroscopic parameters such as the permittivity, diffusion coefficients, and mobilities. In such modeling, field dependences, local inhomogeneities, and microscopic details are usually ignored. Here, a molecular dynamics (MD) scheme is used for a more rigorous and physically realistic evaluation of such parameters for potential application to electroporative transport model development. A suitable membrane structure containing a nanopore derived from MD analysis is used as the initial geometric configuration. Both static and frequency dependent diffusion coefficients have been evaluated. Permittivities are also calculated and shown to be dramatically non-uniform in the vicinity of membranes under high external fields. A positive feedback mechanism leading to enhanced membrane fields is discussed.

  4. 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. PMID:20065707

  5. Ultraviolet radiation dose calculation for algal suspensions using UVA and UVB extinction coefficients.

    PubMed

    Navarro, Enrique; Muñiz, Selene; Korkaric, Muris; Wagner, Bettina; de Cáceres, Miquel; Behra, Renata

    2014-03-01

    Although the biological importance of ultraviolet light (UVR) attenuation has been recognised in marine and freshwater environments, it is not generally considered in in vitro ecotoxicological studies using algal cell suspensions. In this study, UVA and UVB extinction were determined for cultures of algae with varying cell densities, and the data were used to calculate the corresponding extinction coefficients for both UVA and UVB wavelength ranges. Integrating the Beer-Lambert equation to account for changes in the radiation intensity reaching each depth, from the surface until the bottom of the experimental vessel, we obtained the average UVA and UVB intensity to which the cultured algal cells were exposed. We found that UVR intensity measured at the surface of Chlamydomonas reinhardtii cultures lead to a overestimation of the UVR dose received by the algae by 2-40 times. The approach used in this study allowed for a more accurate estimation of UVA and UVB doses. PMID:24607609

  6. Calculation of solar attenuation coefficient using ACCOS V along a critical scattering path

    NASA Astrophysics Data System (ADS)

    Ames, Alan J.

    An appraisal of the optical properties of the AVHRR is made for a proposed orbital trajectory which results in an unexpected solar stray-light path; i.e., bypassing the external scan mirror and Cassegrain telescope and proceeding directly to the inner conical baffle. This stray-light path is directed onto an internal beamsplitter which, in turn, is directly observed by the detectors. Stray-light analysis, as a goal, seeks to remove or minimize the influence of such critical scattering paths. The AVHRR path is evaluated using a standard optical ray-tracing program, ACCOS V. To determine the expected sensor degradation, a calculation of the expected attenuation coefficient of scattered sunlight in the AVHRR sensor is estimated based on this important critical scattering path.

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

    SciTech Connect

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

    1995-09-01

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

  8. Code System for Calculating the Radial and Axial Neutron Diffusion Coefficients in One-Group and Multigroup Theory.

    1985-10-10

    MARCOPOLO calculates the radial and axial diffusion coefficients in one-group and multi-group theory for a cylinderized cell (Wigner-Seitz theory) with several concentric zones according to the isotropic shock or linear anisotropic shock hypotheses.

  9. Calculation of Ion Velocity-Space Diffusion Coefficients Due to Full-Wave ICRF Fields in Toroidal Geometry

    NASA Astrophysics Data System (ADS)

    Harvey, R. W.; Smirnov, A. P.; Ershov, N. M.; Bonoli, P.; Wright, J. C.; Jaeger, F.; Batchelor, D. B.; Berry, L. A.; Carter, M. D.; Smithe, D. N.

    2003-10-01

    Numerical calculations of bounce-averaged ion velocity-space diffusion coefficients resulting from full-wave code electromagnetic fields in tokamak geometry have been implemented by two methods: (1) appropriate averaging of velocity "kicks" during one transit of the torus cross-section calculated by direct numerical integration of the Lorentz equation of motion in tokamak and full-wave EM fields; and (2) local Fourier analysis of full-wave fields to obtain wavenumbers and polarizations, followed by analysis with a previously implemented ray-tracing/quasilinear-diffusion-coefficient calculation in the CQL3D collisional-quasilinear Fokker-Planck code. Diffusion coefficient results from the two approaches are compared. The diffusion coefficients are used in the FP code for calculation of the RF-driven nonthermal ion distributions.

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

    NASA Technical Reports Server (NTRS)

    Weiser, P.; Nordmann, R.

    1991-01-01

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

  11. Preliminary studies on neutron conversion coefficients calculated with MCNPX in NORMAN voxel phantom.

    PubMed

    Gualdrini, G; Ferrari, P

    2007-01-01

    Effective dose is the main radiation protection quantity. Progresses in radiation studies brought ICRP to revise ICRP 60 recommendations. A new publication, already circulated in form of draft, is expected to change some aspects of effective dose evaluation method. The organ absorbed doses for neutrons at various energies and incidence angles, necessary to estimate the effective dose, have been published in ICRU 57 and ICRP 74 reports for ADAM and EVA analytical male and female phantoms and similar calculations were also performed, based on the MCNP code, for VIP-MAN voxel phantom. The NORMAN voxel phantom, developed on the basis of magnetic resonance data of an adult male at HPA (formerly NRPB), is an accurate model (with a voxel element of approximately 8 mm(3)), which well approximates the standard man and has been already employed for radiation protection studies with photons. In the present paper, a modified version, called NORMAN-05, including a new organ, the salivary glands (as suggested in the mentioned ICRP draft), and a more detailed skeletal description, especially devoted to red bone marrow dose evaluation, has been employed with the Monte Carlo code MCNPX to calculate neutron conversion coefficients from thermal energies to 20 MeV. Some preliminary results, for antero-posterior and postero-anterior irradiation conditions, are presented and compared with the available published data. PMID:17502319

  12. 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…

  13. 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

  14. 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.

  15. 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.

  16. Testing ion-neutral interaction potentials using calculated ion transport coefficients.

    PubMed

    Hogan, M J

    2006-10-28

    Several commonly measured ion transport coefficients were investigated in order to determine their sensitivity for testing and comparing proposed ion-neutral interaction potentials. A variety of positive ions, negative ions, neutrals, and temperatures were included in order to draw as general a conclusion as possible. All transport coefficients considered were found to be sufficiently sensitive to be used to clearly distinguish between less and more accurate interaction potentials. It was also found that the longitudinal diffusion coefficient is the most sensitive test, followed by both the transverse diffusion coefficient and the ratio of the longitudinal diffusion coefficient to mobility, followed by the ratio of the transverse diffusion coefficient to mobility and that the mobility is the least sensitive test. When presently achievable levels of experimental error were also taken into account, however, there was no significant difference in the sensitivities. PMID:17092091

  17. Recombination of W19 + ions with electrons: Absolute rate coefficients from a storage-ring experiment and from theoretical calculations

    NASA Astrophysics Data System (ADS)

    Badnell, N. R.; Spruck, K.; Krantz, C.; Novotný, O.; Becker, A.; Bernhardt, D.; Grieser, M.; Hahn, M.; Repnow, R.; Savin, D. W.; Wolf, A.; Müller, A.; Schippers, S.

    2016-05-01

    Experimentally measured and theoretically calculated rate coefficients for the recombination of W19 +([Kr ] 4 d10 4 f9 ) ions with free electrons (forming W18 +) are presented. At low electron-ion collision energies, the merged-beam rate coefficient is dominated by strong, mutually overlapping, recombination resonances as already found previously for the neighboring charge-state ions W18 + and W20 +. In the temperature range where W19 + is expected to form in a collisionally ionized plasma, the experimentally derived recombination rate coefficient deviates by up to a factor of about 20 from the theoretical rate coefficient obtained from the Atomic Data and Analysis Structure database. The present calculations, which employ a Breit-Wigner redistributive partitioning of autoionizing widths for dielectronic recombination via multi-electron resonances, reproduce the experimental findings over the entire temperature range.

  18. Predicting the activity coefficients of free-solvent for concentrated globular protein solutions using independently determined physical parameters.

    PubMed

    McBride, Devin W; Rodgers, Victor G J

    2013-01-01

    The activity coefficient is largely considered an empirical parameter that was traditionally introduced to correct the non-ideality observed in thermodynamic systems such as osmotic pressure. Here, the activity coefficient of free-solvent is related to physically realistic parameters and a mathematical expression is developed to directly predict the activity coefficients of free-solvent, for aqueous protein solutions up to near-saturation concentrations. The model is based on the free-solvent model, which has previously been shown to provide excellent prediction of the osmotic pressure of concentrated and crowded globular proteins in aqueous solutions up to near-saturation concentrations. Thus, this model uses only the independently determined, physically realizable quantities: mole fraction, solvent accessible surface area, and ion binding, in its prediction. Predictions are presented for the activity coefficients of free-solvent for near-saturated protein solutions containing either bovine serum albumin or hemoglobin. As a verification step, the predictability of the model for the activity coefficient of sucrose solutions was evaluated. The predicted activity coefficients of free-solvent are compared to the calculated activity coefficients of free-solvent based on osmotic pressure data. It is observed that the predicted activity coefficients are increasingly dependent on the solute-solvent parameters as the protein concentration increases to near-saturation concentrations.

  19. Large Numbers and Calculators: A Classroom Activity.

    ERIC Educational Resources Information Center

    Arcavi, Abraham; Hadas, Nurit

    1989-01-01

    Described is an activity demonstrating how a scientific calculator can be used in a mathematics classroom to introduce new content while studying a conventional topic. Examples of reading and writing large numbers, and reading hidden results are provided. (YP)

  20. Self-diffusion and activity coefficients of ions in charged disordered media

    NASA Astrophysics Data System (ADS)

    Jardat, Marie; Hribar-Lee, Barbara; Dahirel, Vincent; Vlachy, Vojko

    2012-09-01

    Self-diffusion and single ion activity coefficients of ions of size symmetric electrolytes were studied in the presence of a collection of charged obstacles (called matrix) within a "soft" version of the primitive model of electrolyte solutions. The matrix subsystem possesses a net charge, depending on the concentration and charge of obstacles. The Brownian dynamics method was used to calculate the self-diffusion coefficients of mobile species. The replica Ornstein-Zernike theory for the partly quenched systems was used to calculate the individual activity coefficients of mobile ionic species. The results reflect the competition between attractive (obstacle-counterion, co-ion-counterion), and repulsive (obstacle-co-ion) interactions in these model systems. For the simplest possible system of symmetric monovalent ions the latter effect wins: Co-ions are excluded from the area around obstacles, and this slows down their diffusion compared to that of counterions. Introduction of divalent charges into the system changes this result when the concentration of obstacles is low. We compare these results to those obtained for the corresponding fully annealed systems, i.e., where all the species are mobile. In most cases the self-diffusion and activity coefficients of counterions and co-ions in the presence of charged obstacles follow the trends of the fully annealed solution, which are dictated by the composition of the mixture. In few situations, however, the presence of charged obstacles modifies these trends. Our study allows us to clearly identify the effects due to obstacles, and to separate them from those arising from the composition of the solution. In the case of charge and size symmetric systems, the results for the individual activity coefficients fully support the hypothesis of the "electrostatic excluded volume". Thermodynamic and dynamic results are consistent in explaining the behavior of the systems studied.

  1. Activity Coefficients of Electrons and Holes in Degenerate Semiconductors with Nonuniform Composition

    NASA Astrophysics Data System (ADS)

    Chang, Kow-Ming; Yeh, Ta-Hsun; Wang, Shih-Wei; Lee, Chi-Hung

    1994-03-01

    A new simple, general and rigorous analytic expression for the equilibrium activity coefficients of electrons and holes in degenerate semiconductors with nonuniform composition is presented. These activity coefficients are functions of the carrier degeneracy (Fermi-Dirac statistics), the band gap, the electron affinity and the density of states which vary with position. The calculation of carrier activity coefficients requires the selection of chemical potential and electrostatic potential references. The choice of these reference states is addressed. The relationships between purely thermodynamic quantities and parameters of the band theory are also presented. Emphasis is also placed on formulating an equation in a simple, Boltzmann-like form in which the nonideal behavior is described by two parameters, the effective band-gap shrinkage, ΔE g, and the effective asymmetry factor, A. In this form the working equations for the carrier densities and activity coefficients are convenient for use in computer-aided analysis and design. The approach presented here allows convenient treatment of nonuniform degenerate semiconductors in a manner that is consistent with thermodynamics as well as with the Poisson-Boltzmann equation for the electrostatic potential.

  2. Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems.

    PubMed

    Lito, Patrícia F; Magalhães, Ana L; Gomes, José R B; Silva, Carlos M

    2013-05-17

    In this work it is presented a new model for accurate calculation of binary diffusivities (D12) of solutes infinitely diluted in gas, liquid and supercritical solvents. It is based on a Lennard-Jones (LJ) model, and contains two parameters: the molecular diameter of the solvent and a diffusion activation energy. The model is universal since it is applicable to polar, weakly polar, and non-polar solutes and/or solvents, over wide ranges of temperature and density. Its validation was accomplished with the largest database ever compiled, namely 487 systems with 8293 points totally, covering polar (180 systems/2335 points) and non-polar or weakly polar (307 systems/5958 points) mixtures, for which the average errors were 2.65% and 2.97%, respectively. With regard to the physical states of the systems, the average deviations achieved were 1.56% for gaseous (73 systems/1036 points), 2.90% for supercritical (173 systems/4398 points), and 2.92% for liquid (241 systems/2859 points). Furthermore, the model exhibited excellent prediction ability. Ten expressions from the literature were adopted for comparison, but provided worse results or were not applicable to polar systems. A spreadsheet for D12 calculation is provided online for users in Supplementary Data.

  3. 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.

  4. 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.

  5. 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…

  6. Calculation of water activation for the LHC

    NASA Astrophysics Data System (ADS)

    Vollaire, Joachim; Brugger, Markus; Forkel-Wirth, Doris; Roesler, Stefan; Vojtyla, Pavol

    2006-06-01

    The management of activated water in the Large Hadron Collider (LHC) at CERN is a key concern for radiation protection. For this reason, the induced radioactivity of the different water circuits is calculated using the Monte-Carlo (MC) code FLUKA. The results lead to the definition of procedures to be taken into account during the repair and maintenance of the machine, as well as to measures being necessary for a release of water into the environment. In order to assess the validity of the applied methods, a benchmark experiment was carried out at the CERN-EU High Energy Reference Field (CERF) facility, where a hadron beam (120 GeV) is impinging on a copper target. Four samples of water, as used at the LHC, and different in their chemical compositions, were irradiated near the copper target. In addition to the tritium activity measured with a liquid scintillation counter, the samples were also analyzed using gamma spectroscopy in order to determine the activity of the gamma emitting isotopes such as Be7 and Na24. While for the latter an excellent agreement between simulation and measurement was found, for the calculation of tritium a correction factor is derived to be applied for future LHC calculations in which the activity is calculated by direct scoring of produced nuclei. A simplified geometry representing the LHC Arc sections is then used to evaluate the different calculation methods with FLUKA. By comparing these methods and by taking into account the benchmark results, a strategy for the environmental calculations can be defined.

  7. 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.

  8. Group-Theoretical Calculation of the Diffusion Coefficient via the Vacancy-Assisted Mechanism

    NASA Astrophysics Data System (ADS)

    Okamoto, Ryuichi; Fujitani, Youhei

    2005-09-01

    Lower vacancy-density in a crystalline solid slows down the tracer diffusion via the vacancy-assisted mechanism, which can be modeled by means of particles hopping to their respective nearest-neighbor lattice-sites stochastically with double occupancy prohibited. The explicit expressions of the diffusion coefficient were previously obtained for various lattices in terms of Nakazato and Kitahara’s method [Prog. Theor. Phys. 64 (1980) 2261]. This method yields a set of linear simultaneous algebraic equations as many as the number of lattice sites, which is reduced to a simple equation with respect to the diffusion coefficient in the final step of the method. We here give a systematic way of the reduction in terms of the group theory.

  9. 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.

  10. 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.


  11. Reliability sensitivity-based correlation coefficient calculation in structural reliability analysis

    NASA Astrophysics Data System (ADS)

    Yang, Zhou; Zhang, Yimin; Zhang, Xufang; Huang, Xianzhen

    2012-05-01

    The correlation coefficients of random variables of mechanical structures are generally chosen with experience or even ignored, which cannot actually reflect the effects of parameter uncertainties on reliability. To discuss the selection problem of the correlation coefficients from the reliability-based sensitivity point of view, the theory principle of the problem is established based on the results of the reliability sensitivity, and the criterion of correlation among random variables is shown. The values of the correlation coefficients are obtained according to the proposed principle and the reliability sensitivity problem is discussed. Numerical studies have shown the following results: (1) If the sensitivity value of correlation coefficient ρ is less than (at what magnitude 0.000 01), then the correlation could be ignored, which could simplify the procedure without introducing additional error. (2) However, as the difference between ρ s, that is the most sensitive to the reliability, and ρ R , that is with the smallest reliability, is less than 0.001, ρ s is suggested to model the dependency of random variables. This could ensure the robust quality of system without the loss of safety requirement. (3) In the case of | E abs|>0.001 and also | E rel|>0.001, ρ R should be employed to quantify the correlation among random variables in order to ensure the accuracy of reliability analysis. Application of the proposed approach could provide a practical routine for mechanical design and manufactory to study the reliability and reliability-based sensitivity of basic design variables in mechanical reliability analysis and design.

  12. Theoretical calculations of the self-reflection coefficients for some species of ions

    NASA Astrophysics Data System (ADS)

    Luo, Z. M.; Gou, C.; Hou, Q.

    2002-06-01

    The bipartition model of ion transport has been applied to study the self-reflection coefficients of some species of ion beams which are normally incident to a surface. The computational results has been compared with the results taken from Eckstein and Biersack and the compilation data given by Thomas, Janev and Smith. It was found that there are in reasonable agreement between the results given by the bipartition model and the results given by Monte Carlo method.

  13. Specific activity to H*(10) conversion coefficients for in situ gamma spectrometry.

    PubMed

    Lemercier, M; Gurriaran, R; Bouisset, P; Cagnat, X

    2008-01-01

    The typical situations found in in situ gamma spectrometry have been simulated by Monte Carlo techniques to obtain the energy spectra of the photon fluence rate existing at 1 m above ground. The main difficulty found with the model is its slow convergence. A method to speed up the calculation has been derived. The results of the model have been thoroughly tested against existing data. In a final stage, the specific activity to H*(10) conversion coefficients have been derived for the typical scenarios encountered in the in situ gamma spectrometry. PMID:17942441

  14. The case for using the repeatability coefficient when calculating test-retest reliability.

    PubMed

    Vaz, Sharmila; Falkmer, Torbjörn; Passmore, Anne Elizabeth; Parsons, Richard; Andreou, Pantelis

    2013-01-01

    The use of standardised tools is an essential component of evidence-based practice. Reliance on standardised tools places demands on clinicians to understand their properties, strengths, and weaknesses, in order to interpret results and make clinical decisions. This paper makes a case for clinicians to consider measurement error (ME) indices Coefficient of Repeatability (CR) or the Smallest Real Difference (SRD) over relative reliability coefficients like the Pearson's (r) and the Intraclass Correlation Coefficient (ICC), while selecting tools to measure change and inferring change as true. The authors present statistical methods that are part of the current approach to evaluate test-retest reliability of assessment tools and outcome measurements. Selected examples from a previous test-retest study are used to elucidate the added advantages of knowledge of the ME of an assessment tool in clinical decision making. The CR is computed in the same units as the assessment tool and sets the boundary of the minimal detectable true change that can be measured by the tool. PMID:24040139

  15. An efficient nonclassical quadrature for the calculation of nonresonant nuclear fusion reaction rate coefficients from cross section data

    NASA Astrophysics Data System (ADS)

    Shizgal, Bernie D.

    2016-08-01

    Nonclassical quadratures based on a new set of half-range polynomials, Tn(x) , orthogonal with respect to w(x) =e - x - b /√{ x } for x ∈ [ 0 , ∞) are employed in the efficient calculation of the nuclear fusion reaction rate coefficients from cross section data. The parameter b = B /√{kB T } in the weight function is temperature dependent and B is the Gamow factor. The polynomials Tn(x) satisfy a three term recurrence relation defined by two sets of recurrence coefficients, αn and βn. These recurrence coefficients define in turn the tridiagonal Jacobi matrix whose eigenvalues are the quadrature points and the weights are calculated from the first components of the eigenfunctions. For nonresonant nuclear reactions for which the astrophysical function can be expressed as a lower order polynomial in the relative energy, the convergence of the thermal average of the reactive cross section with this nonclassical quadrature is extremely rapid requiring in many cases 2-4 quadrature points. The results are compared with other libraries of nuclear reaction rate coefficient data reported in the literature.

  16. A New Method for Multicomponent Activity Coefficients of Electrolytes in Aqueous Atmospheric Aerosols

    SciTech Connect

    Zaveri, Rahul A.; Easter, Richard C.; Wexler, Anthony S.

    2005-01-21

    Three-dimensional models of atmospheric inorganic aerosols need an accurate yet computationally efficient parameterization of activity coefficients of various electrolytes in multicomponent aqueous solutions. This paper describes the development and application of a new mixing rule for calculating activity coefficients of electrolytes typically found in atmospheric aerosol systems containing H+, NH4+, Na+, Ca2+ SO42-, HSO4-, NO3-, and Cl- ions. The new mixing rule, called MTEM (Multicomponent Taylor Expansion Model), estimates the mean activity coefficient of an electrolyte in a multicomponent solution based on its values in binary solutions of all the electrolytes present in the mixture at the solution water activity aw, assuming aw is equal to the ambient relative humidity. The aerosol water content is calculated using the Zdanovskii-Stokes-Robinson method. For self-consistency, most of the MTEM and Zdanovskii-Stokes-Robinson parameters are derived using the comprehensive Pitzer-Simonson-Clegg model at 298.15 K. MTEM is evaluated for several multicomponent systems representing various continental and marine aerosols, and is contrasted against the mixing rule of Kusik and Meissner and the newer approach of Metzger et al. [2002]. Predictions of MTEM are found to be generally within a factor of 0.8 to 1.25 of the comprehensive Pitzer-Simonson-Clegg model, and are shown to be significantly more accurate than predictions of the other two methods. MTEM also yields a non-iterative solution of the bisulfate ion dissociation in sulfate-rich systems – a major computational advantage over other iterative methods. CPU time requirements of MTEM relative to other methods for sulfate-poor and sulfate-rich systems are also discussed.

  17. 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.

  18. Rotordynamic coefficients for labyrinth seals calculated by means of a finite difference technique

    NASA Technical Reports Server (NTRS)

    Nordmann, R.; Weiser, P.

    1989-01-01

    The compressible, turbulent, time dependent and three dimensional flow in a labyrinth seal can be described by the Navier-Stokes equations in conjunction with a turbulence model. Additionally, equations for mass and energy conservation and an equation of state are required. To solve these equations, a perturbation analysis is performed yielding zeroth order equations for centric shaft position and first order equations describing the flow field for small motions around the seal center. For numerical solution a finite difference method is applied to the zeroth and first order equations resulting in leakage and dynamic seal coefficients respectively.

  19. 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.

  20. A Computationally Efficient Model for Multicomponent Activity Coefficients in Aqueous Solutions

    SciTech Connect

    Zaveri, Rahul A.; Easter, Richard C.; Wexler, Anthony S.

    2004-10-04

    Three-dimensional models of atmospheric inorganic aerosols need an accurate yet computationally efficient parameterization of activity coefficients, which are repeatedly updated in aerosol phase equilibrium and gas-aerosol partitioning calculations. In this paper, we describe the development and evaluation of a new mixing rule for estimating multicomponent activity coefficients of electrolytes typically found in atmospheric aerosol systems containing H(+), NH4(+), Na(+), Ca(2+), SO4(2-), HSO4(-), NO3(-), and Cl(-) ions. The new mixing rule, called MTEM (Multicomponent Taylor Expansion Model), estimates the mean activity coefficient of an electrolyte A in a multicomponent solution from a linear combination of its values in ternary solutions of A-A-H2O, A-B-H2O, A-C-H2O, etc., as the amount of A approaches zero in the mixture at the solution water activity, aw, assuming aw is equal to the ambient relative humidity. Predictions from MTEM are found to be within a factor of 0.8 to 1.25 of the comprehensive Pitzer-Simonson-Clegg (PSC) model over a wide range of water activities, and are shown to be significantly more accurate than the widely used Kusik and Meissner (KM) mixing rule, especially for electrolytes in sulfate-rich aerosol systems and for relatively minor but important aerosol components such as HNO3 and HCl acids. Because the ternary activity coefficient polynomials are parameterized as a function of aw, they have to be computed only once at every grid point at the beginning of every 3-D model time step as opposed to repeated evaluations of the ionic strength dependent binary activity coefficient polynomials in the KM method. Additionally, MTEM also yields a non-iterative solution of the bisulfate ion dissociation in sulfate-rich systems, which is a major computational advantage over other iterative methods as will be shown by a comparison of the CPU time requirements of MTEM for both sulfate-poor and sulfate-rich systems relative to other methods.

  1. 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.

  2. Modification of a new potential model used for calculation of the second virial coefficient and zero density transport properties

    NASA Astrophysics Data System (ADS)

    Parsafar, G. A.; Shokouhi, M.

    A new hard-core potential model was recently used to calculate thermodynamic properties of some model fluids, including equilibrium properties, such as compressibility factor and internal energy. A Lennard-Jones (LJ) like potential has been used to modify the repulsive part of the potential. The modified potential contains five parameters, namely, α, R, ɛ, σ, and σHS. The parameter α is the tail of the attractive branch whose value changes from zero to one. In this work, we have chosen α = 1 to make the potential continuous at separation r = Rσ, where the parameter R is the well width. R lies in the range 1.2 to 2.5, and R = 1.3 was found to be the best value for all real gases studied. The parameter ɛ is the well depth of potential function, and σ is the separation at which the potential function is zero. σHS is the effective hard sphere diameter, which depends on temperature and an additional parameter. Using statistical mechanics along with the Boltzmann factor criterion (BFC) for the effective hard sphere diameter, an analytical expression has been derived for the reduced second virial coefficient in terms of the reduced temperature. Fitting experimental data to expression derived for the second virial coefficient, the potential parameters ɛ and σ are obtained. Since this potential is spherical (depending only on distance), three types of species are chosen, namely Ar and He (monoatomic), N2and O2 (diatomic), and methane (spherical molecule), to show how appropriate this potential model is for them. This model predicts an inversion temperature for the second virial coefficient (temperature at which the second virial coefficient pass through a maximum) at ILM0001, where T1 is the inversion temperature, and TB is the Boyle temperature. The predicted value is better than that of the L-J model (for which ILM0002). The maximum percentage deviation of the second virial coefficient is about 2%, except around the Boyle temperature. Then the transport

  3. Manufactured Homes Acquisition Program : Heat Loss Assumptions and Calculations, Heat Loss Coefficient Tables.

    SciTech Connect

    Davis, Bob; Baylon, David

    1992-05-01

    This manual is intended to assist builders of manufactured homes in assessing the thermal performance of structural components used in the Manufactured Housing Acquisition Program (MAP) sponsored by the Bonneville Power Administration (BPA). U-factors for these components are calculated using the ASHRAE (1989) parallel heat loss method, with adaptations made for the construction practices found in the Pacific Northwest manufactured home industry. This report is divided into two parts. The first part describes the general assumptions and calculation procedures used to develop U-factors and R-values for specific materials used in the construction industry, overall U-factors for component sections, and the impact of complex framing and thermal configurations on various components' heat loss rates. The individual components of manufactured homes are reviewed in terms of overall thermal conductivity. The second part contains tables showing the results of heat loss calculations expressed as U-factors for various configurations of the major building components: floor systems, ceiling systems, wall systems, windows, doors and skylights. These values can be used to establish compliance with the MAP specifications and thermal performance criteria or to compare manufactured homes built to different standards.

  4. Manufactured Homes Acquisition Program : Heat Loss Assumptions and Calculations, Heat Loss Coefficient Tables.

    SciTech Connect

    Davis, Bob; Baylon, David.

    1992-05-01

    This manual is intended to assist builders of manufactured homes in assessing the thermal performance of structural components used in the Manufactured Housing Acquisition Program (MAP) sponsored by the Bonneville Power Administration (BPA). U-factors for these components are calculated using the ASHRAE (1989) parallel heat loss method, with adaptations made for the construction practices found in the Pacific Northwest manufactured home industry. This report is divided into two parts. The first part describes the general assumptions and calculation procedures used to develop U-factors and R-values for specific materials used in the construction industry, overall U-factors for component sections, and the impact of complex framing and thermal configurations on various components` heat loss rates. The individual components of manufactured homes are reviewed in terms of overall thermal conductivity. The second part contains tables showing the results of heat loss calculations expressed as U-factors for various configurations of the major building components: floor systems, ceiling systems, wall systems, windows, doors and skylights. These values can be used to establish compliance with the MAP specifications and thermal performance criteria or to compare manufactured homes built to different standards.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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

    2015-02-01

    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.

  12. A convenient method for calculation of ionic diffusion coefficients for accurate selected ion flow tube mass spectrometry, SIFT-MS

    NASA Astrophysics Data System (ADS)

    Dryahina, K.; Spanel, P.

    2005-07-01

    A method to calculate diffusion coefficients of ions important for the selected ion flow tube mass spectrometry, SIFT-MS, is presented. The ions, on which this method is demonstrated, include the SIFT-MS precursors H3O+(H2O)0,1,2,3, NO.+(H2O)0,1,2 and O2+ and the product ions relevant to analysis of breath trace metabolites ammonia (NH3+(H2O)0,1,2, NH4+(H2O)0,1,2), acetaldehyde (C2H4OH+(H2O)0,1,2), acetone (CH3CO+, (CH3)2CO+, (CH3)2COH+(H2O)0,1, (CH3)2CO.NO+), ethanol (C2H5OHH+(H2O)0,1,2) and isoprene (C5H7+, C5H8+, C5H9+). Theoretical model of the (12, 4) potential for interaction between the ions and the helium atoms is used, with the repulsive part approximated by the mean hard-sphere cross section and the attractive part describing ion-induced dipole interactions. The reduced zero-field mobilities at 300 K are calculated using the Viehland and Mason theory [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37-95], parameterised by a simple formula as a function of the mean hard-sphere cross section, and converted to diffusion coefficients using the Einstein relation. The method is tested on a set of experimental data for simple ions and cluster ions.

  13. 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.

  14. Assessment of the reliability of calculations of the coefficient of variation for normal and polymegethous human corneal endothelium.

    PubMed

    Doughty, M J; Fonn, D; Trang Nguyen, K

    1993-09-01

    In endothelial morphometry, uncertainty exists concerning how many cells should be measured. A study was undertaken to calculate mean cell area and coefficient of variation (COV) of cell areas using different numbers of cells from photo-slitlamp pictures and published micrographs. Groups of 65, 95, or 165 tesselated cells were measured and area and COV values calculated in progressive sets of 5 cells; each pair of values was compared to that obtained using all cells in each group. The results show that, for both normal (homomegethous) and irregular (polymegethous) endothelia, even cell counts as low as 50 cells can usually provide average cell area values that are within 1 to 2% of the values estimated from larger groups of cells. A similar reliability was observed for estimates of COV for normal endothelia. However, for polymegethous endothelia, even with 100 cells analyzed, the estimates of COV generally only approached a +/- 4% reliability. This uncertainty in COV estimates should be considered in both comparative studies and in regression analyses of COV changes over time or other variables.

  15. 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

    ... 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...

  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, 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...

  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, 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...

  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, 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...

  19. Confidence Intervals, Power Calculation, and Sample Size Estimation for the Squared Multiple Correlation Coefficient under the Fixed and Random Regression Models: A Computer Program and Useful Standard Tables.

    ERIC Educational Resources Information Center

    Mendoza, Jorge L.; Stafford, Karen L.

    2001-01-01

    Introduces a computer package written for Mathematica, the purpose of which is to perform a number of difficult iterative functions with respect to the squared multiple correlation coefficient under the fixed and random models. These functions include computation of the confidence interval upper and lower bounds, power calculation, calculation of…

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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.; 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. 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

  5. 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.

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

    PubMed

    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.

  7. Accelerometer signal-based human activity recognition using augmented autoregressive model coefficients and artificial neural nets.

    PubMed

    Khan, A M; Lee, Y K; Kim, T S

    2008-01-01

    Automatic recognition of human activities is one of the important and challenging research areas in proactive and ubiquitous computing. In this work, we present some preliminary results of recognizing human activities using augmented features extracted from the activity signals measured using a single triaxial accelerometer sensor and artificial neural nets. The features include autoregressive (AR) modeling coefficients of activity signals, signal magnitude areas (SMA), and title angles (TA). We have recognized four human activities using AR coefficients (ARC) only, ARC with SMA, and ARC with SMA and TA. With the last augmented features, we have achieved the recognition rate above 99% for all four activities including lying, standing, walking, and running. With our proposed technique, real time recognition of some human activities is possible.

  8. Simulations of mean ionic activity coefficients and solubilities in aqueous electrolyte solutions

    NASA Astrophysics Data System (ADS)

    Panagiotopoulos, Athanassios

    Aqueous electrolyte solutions play an important role in industrial, geochemical and biological applications. The mean ionic activity coefficients quantify the deviation of salt chemical potential from ideal solution behavior; experimental measurements are available for many salts over broad ranges of concentration and temperature, but there have been practically no prior simulation results, because if sampling difficulties for explicit-solvent electrolyte solutions. We have developed a new approach for determination of activity coefficients of aqueous electrolytes. Common fixed-point-charge models for water and ions are unable to reproduce simultaneously activity coefficients and solubilities. Polarizable models perform better, but still predict an incorrect temperature dependence of these properties. Work supported by the U.S. Department of Energy, Office of Basic Energy Science.

  9. 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.

  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. 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. PMID:27661591

  12. Fluence-to-dose conversion coefficients for heavy ions calculated using the PHITS code and the ICRP/ICRU adult reference computational phantoms

    NASA Astrophysics Data System (ADS)

    Sato, Tatsuhiko; Endo, Akira; Niita, Koji

    2010-04-01

    The fluence to organ-absorbed-dose and effective-dose conversion coefficients for heavy ions with atomic numbers up to 28 and energies from 1 MeV/nucleon to 100 GeV/nucleon were calculated using the PHITS code coupled to the ICRP/ICRU adult reference computational phantoms, following the instruction given in ICRP Publication 103 (2007 (Oxford: Pergamon)). 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 absorbed dose in terms of LET (L) and lineal energy (y), respectively, implemented in PHITS. The calculation results indicate that the effective dose can generally give a conservative estimation of the effective dose equivalent for heavy-ion exposure, although it is occasionally too conservative especially for high-energy lighter-ion irradiations. It is also found from the calculation that the conversion coefficients for the Q(y)-based effective dose equivalents are generally smaller than the corresponding Q(L)-based values because of the conceptual difference between LET and y as well as the numerical incompatibility between the Q(L) and Q(y) relationships. The calculated data of these dose conversion coefficients are very useful for the dose estimation of astronauts due to cosmic-ray exposure.

  13. Fluence-to-dose conversion coefficients for heavy ions calculated using the PHITS code and the ICRP/ICRU adult reference computational phantoms.

    PubMed

    Sato, Tatsuhiko; Endo, Akira; Niita, Koji

    2010-04-21

    The fluence to organ-absorbed-dose and effective-dose conversion coefficients for heavy ions with atomic numbers up to 28 and energies from 1 MeV/nucleon to 100 GeV/nucleon were calculated using the PHITS code coupled to the ICRP/ICRU adult reference computational phantoms, following the instruction given in ICRP Publication 103 (2007 (Oxford: Pergamon)). 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 absorbed dose in terms of LET (L) and lineal energy (y), respectively, implemented in PHITS. The calculation results indicate that the effective dose can generally give a conservative estimation of the effective dose equivalent for heavy-ion exposure, although it is occasionally too conservative especially for high-energy lighter-ion irradiations. It is also found from the calculation that the conversion coefficients for the Q(y)-based effective dose equivalents are generally smaller than the corresponding Q(L)-based values because of the conceptual difference between LET and y as well as the numerical incompatibility between the Q(L) and Q(y) relationships. The calculated data of these dose conversion coefficients are very useful for the dose estimation of astronauts due to cosmic-ray exposure. PMID:20354281

  14. Calculation of activities of ions in molten salts with potential application to the pyroprocessing of nuclear waste.

    PubMed

    Salanne, Mathieu; Simon, Christian; Turq, Pierre; Madden, Paul A

    2008-01-31

    The ability to separate fission products by electrodeposition from molten salts depends, in part, on differences between the interactions of the different fission product cations with the ions present in the molten salt "solvent". These differences may be expressed as ratios of activity coefficients, which depend on the identity of the solvent and other factors. Here, we demonstrate the ability to calculate these activity coefficient ratios using molecular dynamics simulations with sufficient precision to guide the choice of suitable solvent systems in practical applications. We use polarizable ion interaction potentials which have previously been shown to give excellent agreement with structural, transport, and spectroscopic information of the molten salts, and the activity coefficients calculated in this work agree well with experimental data. The activity coefficients are shown to vary systematically with cation size for a set of trivalent cations.

  15. Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Mester, Zoltan; Panagiotopoulos, Athanassios Z.

    2015-07-01

    The mean ionic activity coefficients of aqueous KCl, NaF, NaI, and NaCl solutions of varying concentrations have been obtained from molecular dynamics simulations following a recently developed methodology based on gradual insertions of salt molecules [Z. Mester and A. Z. Panagiotopoulos, J. Chem. Phys. 142, 044507 (2015)]. The non-polarizable ion models of Weerasinghe and Smith [J. Chem. Phys. 119, 11342 (2003)], Gee et al. [J. Chem. Theory Comput. 7, 1369 (2011)], Reiser et al. [J. Chem. Phys. 140, 044504 (2014)], and Joung and Cheatham [J. Phys. Chem. B 112, 9020 (2008)] were used along with the extended simple point charge (SPC/E) water model [Berendsen et al., J. Phys. Chem. 91, 6269 (1987)] in the simulations. In addition to the chemical potentials in solution used to obtain the activity coefficients, we also calculated the chemical potentials of salt crystals and used them to obtain the solubility of these alkali halide models in SPC/E water. The models of Weerasinghe and Smith [J. Chem. Phys. 119, 11342 (2003)] and Gee et al. [J. Chem. Theory Comput. 7, 1369 (2011)] provide excellent predictions of the mean ionic activity coefficients at 298.15 K and 1 bar, but significantly underpredict or overpredict the solubilities. The other two models generally predicted the mean ionic activity coefficients only qualitatively. With the exception of NaF for which the solubility is significantly overpredicted, the model of Joung and Cheatham predicts salt solubilities that are approximately 40%-60% of the experimental values. The models of Reiser et al. [J. Chem. Phys. 140, 044504 (2014)] make good predictions for the NaCl and NaI solubilities, but significantly underpredict the solubilities for KCl and NaF. We also tested the transferability of the models to temperatures much higher than were used to parametrize them by performing simulations for NaCl at 373.15 K and 1 bar, and at 473.15 K and 15.5 bar. All models overpredict the drop in the values of mean ionic

  16. 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.

  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. Activity Coefficients of Acetone-Chloroform Solutions: An Undergraduate Experiment. Undergraduate Experiment.

    ERIC Educational Resources Information Center

    Ozog, J. Z.; Morrison, J. A.

    1983-01-01

    Presents information, laboratory procedures, and results of an undergraduate experiment in which activity coefficients for a two-component liquid-vapor system are determined. Working in pairs, students can perform the experiment with 10 solutions in a given three-hour laboratory period. (Author/JN)

  19. Measurement of activity coefficients of mixtures by head-space gas chromatography: general procedure.

    PubMed

    Luis, Patricia; Wouters, Christine; Van der Bruggen, Bart; Sandler, Stanley I

    2013-08-01

    Head-space gas chromatography (HS-GC) is an applicable method to perform vapor-liquid equilibrium measurements and determine activity coefficients. However, the reproducibility of the data may be conditioned by the experimental procedure concerning to the automated pressure-balanced system. The study developed in this work shows that a minimum volume of liquid in the vial is necessary to ensure the reliability of the activity coefficients since it may become a parameter that influences the magnitude of the peak areas: the helium introduced during the pressurization step may produce significant variations of the results when too small volume of liquid is selected. The minimum volume required should thus be evaluated prior to obtain experimentally the concentration in the vapor phase and the activity coefficients. In this work, the mixture acetonitrile-toluene is taken as example, requiring a sample volume of more than 5mL (about more than 25% of the vial volume). The vapor-liquid equilibrium and activity coefficients of mixtures at different concentrations (0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9 molar fraction) and four temperatures (35, 45, 55 and 70°C) have been determined. Relative standard deviations (RSD) lower than 5% have been obtained, indicating the good reproducibility of the method when a sample volume larger than 5mL is used. Finally, a general procedure to measure activity coefficients by means of pressure-balanced head-space gas chromatography is proposed. PMID:23809803

  20. 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.

  1. Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

    PubMed

    Moučka, Filip; Nezbeda, Ivo; Smith, William R

    2015-04-14

    We describe a computationally efficient molecular simulation methodology for calculating the concentration dependence of the chemical potentials of both solute and solvent in aqueous electrolyte solutions, based on simulations of the salt chemical potential alone. We use our approach to study the predictions for aqueous NaCl solutions at ambient conditions of these properties by the recently developed polarizable force fields (FFs) AH/BK3 of Kiss and Baranyai (J. Chem. Phys. 2013, 138, 204507) and AH/SWM4-DP of Lamoureux and Roux (J. Phys. Chem. B 2006, 110, 3308 - 3322) and by the nonpolarizable JC FF of Joung and Cheatham tailored to SPC/E water (J. Phys. Chem. B 2008, 112, 9020 - 9041). We also consider their predictions of the concentration dependence of the electrolyte activity coefficient, the crystalline solid chemical potential, the electrolyte solubility, and the solution specific volume. We first highlight the disagreement in the literature concerning calculations of solubility by means of molecular simulation in the case of the JC FF and provide strong evidence of the correctness of our methodology based on recent independently obtained results for this important test case. We then compare the predictions of the three FFs with each other and with experiment and draw conclusions concerning their relative merits, with particular emphasis on the salt chemical potential and activity coefficient vs concentration curves and their derivatives. The latter curves have only previously been available from Kirkwood-Buff integrals, which require approximate numerical integrations over system pair correlation functions at each concentration. Unlike the case of the other FFs, the AH/BK3 curves are nearly parallel to the corresponding experimental curves at moderate and higher concentrations. This leads to an excellent prediction of the water chemical potential via the Gibbs-Duhem equation and enables the activity coefficient curve to be brought into excellent agreement

  2. Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

    PubMed

    Moučka, Filip; Nezbeda, Ivo; Smith, William R

    2015-04-14

    We describe a computationally efficient molecular simulation methodology for calculating the concentration dependence of the chemical potentials of both solute and solvent in aqueous electrolyte solutions, based on simulations of the salt chemical potential alone. We use our approach to study the predictions for aqueous NaCl solutions at ambient conditions of these properties by the recently developed polarizable force fields (FFs) AH/BK3 of Kiss and Baranyai (J. Chem. Phys. 2013, 138, 204507) and AH/SWM4-DP of Lamoureux and Roux (J. Phys. Chem. B 2006, 110, 3308 - 3322) and by the nonpolarizable JC FF of Joung and Cheatham tailored to SPC/E water (J. Phys. Chem. B 2008, 112, 9020 - 9041). We also consider their predictions of the concentration dependence of the electrolyte activity coefficient, the crystalline solid chemical potential, the electrolyte solubility, and the solution specific volume. We first highlight the disagreement in the literature concerning calculations of solubility by means of molecular simulation in the case of the JC FF and provide strong evidence of the correctness of our methodology based on recent independently obtained results for this important test case. We then compare the predictions of the three FFs with each other and with experiment and draw conclusions concerning their relative merits, with particular emphasis on the salt chemical potential and activity coefficient vs concentration curves and their derivatives. The latter curves have only previously been available from Kirkwood-Buff integrals, which require approximate numerical integrations over system pair correlation functions at each concentration. Unlike the case of the other FFs, the AH/BK3 curves are nearly parallel to the corresponding experimental curves at moderate and higher concentrations. This leads to an excellent prediction of the water chemical potential via the Gibbs-Duhem equation and enables the activity coefficient curve to be brought into excellent agreement

  3. 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...

  4. 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.

  5. Calculation method for active silencers with a variable section

    NASA Technical Reports Server (NTRS)

    Marinescu, V.

    1974-01-01

    By introducing variable section silencers in divergent and convergent sections or elbows of ventilation plants, the length of classical silencers can be reduced. Presented is an original calculation method for active noise silencers with a continuously variable section, as well as calculation relations worked out by this method for eight common practical cases.

  6. 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

    2009-04-01

    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.

  7. 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)

  8. 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.

  9. Spike detection in human muscle sympathetic nerve activity using the kurtosis of stationary wavelet transform coefficients

    PubMed Central

    Brychta, Robert J.; Shiavi, Richard; Robertson, David; Diedrich, André

    2007-01-01

    The accurate assessment of autonomic sympathetic function is important in the diagnosis and study of various autonomic and cardiovascular disorders. Sympathetic function in humans can be assessed by recording the muscle sympathetic nerve activity, which is characterized by synchronous neuronal discharges separated by periods of neural silence dominated by colored Gaussian noise. The raw nerve activity is generally rectified, integrated, and quantified using the integrated burst rate or area. We propose an alternative quantification involving spike detection using a two-stage stationary wavelet transform (SWT) de-noising method. The SWT coefficients are first separated into noise-related and burst-related coefficients on the basis of their local kurtosis. The noise-related coefficients are then used to establish a threshold to identify spikes within the bursts. This method demonstrated better detection performance than an unsupervised amplitude discriminator and similar wavelet-based methods when confronted with simulated data of varying burst rate and signal to noise ratio. Additional validation on data acquired during a graded head-up tilt protocol revealed a strong correlation between the mean spike rate and the mean integrate burst rate (r = 0.85) and burst area rate (r = 0.91). In conclusion, the kurtosis-based wavelet de-noising technique is a potentially useful method of studying sympathetic nerve activity in humans. PMID:17083982

  10. Spike detection in human muscle sympathetic nerve activity using the kurtosis of stationary wavelet transform coefficients.

    PubMed

    Brychta, Robert J; Shiavi, Richard; Robertson, David; Diedrich, André

    2007-03-15

    The accurate assessment of autonomic sympathetic function is important in the diagnosis and study of various autonomic and cardiovascular disorders. Sympathetic function in humans can be assessed by recording the muscle sympathetic nerve activity, which is characterized by synchronous neuronal discharges separated by periods of neural silence dominated by colored Gaussian noise. The raw nerve activity is generally rectified, integrated, and quantified using the integrated burst rate or area. We propose an alternative quantification involving spike detection using a two-stage stationary wavelet transform (SWT) de-noising method. The SWT coefficients are first separated into noise-related and burst-related coefficients on the basis of their local kurtosis. The noise-related coefficients are then used to establish a threshold to identify spikes within the bursts. This method demonstrated better detection performance than an unsupervised amplitude discriminator and similar wavelet-based methods when confronted with simulated data of varying burst rate and signal to noise ratio. Additional validation on data acquired during a graded head-up tilt protocol revealed a strong correlation between the mean spike rate and the mean integrate burst rate (r=0.85) and burst area rate (r=0.91). In conclusion, the kurtosis-based wavelet de-noising technique is a potentially useful method of studying sympathetic nerve activity in humans.

  11. 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. PMID:20835833

  12. 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.

  13. 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.

  14. 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.

  15. On the relation between the activation energy for electron attachment reactions and the size of their thermal rate coefficients.

    PubMed

    Hotop, H; Ruf, M-W; Kopyra, J; Miller, T M; Fabrikant, I I

    2011-02-14

    Rate coefficients k(T) for dissociative electron attachment (DEA) to molecules in many cases exhibit a more or less strong rise with increasing temperature T (the electron temperature T(e) and the molecular temperature T(G) are assumed to be in thermal equilibrium, i.e., T = T(e) = T(G)). This rise is frequently modeled by the Arrhenius equation k(T) = k(A) exp[-E(a)∕(k(B)T)], and an activation energy E(a) is deduced from fits to the experimental data k(T). This behavior reflects the presence of an energy barrier for the anion on its path to the dissociated products. In a recent paper [J. Kopyra, J. Wnorowska, M. Foryś, and I. Szamrej, Int. J. Mass Spectrom. 268, 60 (2007)] it was suggested that the size of the rate coefficients for DEA reactions at room temperature exhibits an exponential dependence on the activation energy, i.e., k(E(a); T ≈ 300 K) = k(1) exp[-E(a)∕E(0)]. More recent experimental data for molecules with high barriers [T. M. Miller, J. F. Friedman, L. C. Schaffer, and A. A. Viggiano, J. Chem. Phys. 131, 084302 (2009)] are compatible with such a correlation. We investigate the validity and the possible origin of this dependence by analyzing the results of R-matrix calculations for temperature-dependent rate coefficients of exothermic DEA processes with intermediate barrier toward dissociation. These include results for model systems with systematically varied barrier height as well as results of molecule-specific calculations for CH(3)Cl, CH(3)Br, CF(3)Cl, and CH(2)Cl(2) (activation energies above 0.2 eV) involving appropriate molecular parameters. A comparison of the experimental and theoretical results for the considered class of molecules (halogenated alkanes) supports the idea that the exponential dependence of k(T = 300 K) on the activation energy reflects a general phenomenon associated with Franck-Condon factors for getting from the initial neutral vibrational levels to the dissociating final anion state in a direct DEA process

  16. 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)

  17. Predicting passive and active tissue:plasma partition coefficients: interindividual and interspecies variability.

    PubMed

    Ruark, Christopher D; Hack, C Eric; Robinson, Peter J; Mahle, Deirdre A; Gearhart, Jeffery M

    2014-07-01

    A mechanistic tissue composition model incorporating passive and active transport for the prediction of steady-state tissue:plasma partition coefficients (K(t:pl)) of chemicals in multiple mammalian species was used to assess interindividual and interspecies variability. This approach predicts K(t:pl) using chemical lipophilicity, pKa, phospholipid membrane binding, and the unbound plasma fraction, together with tissue fractions of water, neutral lipids, neutral and acidic phospholipids, proteins, and pH. Active transport K(t:pl) is predicted using Michaelis-Menten transport parameters. Species-specific biological properties were identified from 126 peer reviewed journal articles, listed in the Supporting Information, for mouse, rat, guinea pig, rabbit, beagle dog, pig, monkey, and human species. Means and coefficients of variation for biological properties were used in a Monte Carlo analysis to assess variability. The results show K(t:pl) interspecies variability for the brain, fat, heart, kidney, liver, lung, muscle, red blood cell, skin, and spleen, but uncertainty in the estimates obscured some differences. Compounds undergoing active transport are shown to have concentration-dependent K(t:pl). This tissue composition-based mechanistic model can be used to predict K(t:pl) for organic chemicals across eight species and 10 tissues, and can be an important component in drug development when scaling K(t:pl) from animal models to humans.

  18. Limiting activity coefficients of aqueous flavour systems at 298 K by the group contribution solvation (GCS) model

    NASA Astrophysics Data System (ADS)

    Nanu, Diana E.; de Loos, Theodoor W.

    In this work a new approach for using the GCS model is applied to predict the infinite dilution activity coefficients, γ∞, for aroma compounds in water. It involves the use of a better expression for the combinatorial contribution to γ∞, and a different treatment of the values of the α-scaling factors used in the cavity size definition in the quantum chemical solvation calculations. The α values for each functional group in the solvation calculations in water are optimized based on few experimental data of γ∞. The present approach is applied for describing aqueous systems of n-alkanols and methyl-ketones. The results discussed here show that the predicted γ∞ values are within the experimental accuracy for most of the compounds, and are more accurate than predictions using the classical UNIFAC-type group contribution models. Furthermore, a simple group contribution approach was developed based on quantum-computed quantities, which makes it possible to extend the applicability of the model without expensive quantum calculations. It is shown that such an approach is able to describe γ∞ well, even for larger systems.

  19. 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. PMID:21147784

  20. Model-based coefficient method for calculation of N leaching from agricultural fields applied to small catchments and the effects of leaching reducing measures

    NASA Astrophysics Data System (ADS)

    Kyllmar, K.; Mårtensson, K.; Johnsson, H.

    2005-03-01

    A method to calculate N leaching from arable fields using model-calculated N leaching coefficients (NLCs) was developed. Using the process-based modelling system SOILNDB, leaching of N was simulated for four leaching regions in southern Sweden with 20-year climate series and a large number of randomised crop sequences based on regional agricultural statistics. To obtain N leaching coefficients, mean values of annual N leaching were calculated for each combination of main crop, following crop and fertilisation regime for each leaching region and soil type. The field-NLC method developed could be useful for following up water quality goals in e.g. small monitoring catchments, since it allows normal leaching from actual crop rotations and fertilisation to be determined regardless of the weather. The method was tested using field data from nine small intensively monitored agricultural catchments. The agreement between calculated field N leaching and measured N transport in catchment stream outlets, 19-47 and 8-38 kg ha -1 yr -1, respectively, was satisfactory in most catchments when contributions from land uses other than arable land and uncertainties in groundwater flows were considered. The possibility of calculating effects of crop combinations (crop and following crop) is of considerable value since changes in crop rotation constitute a large potential for reducing N leaching. When the effect of a number of potential measures to reduce N leaching (i.e. applying manure in spring instead of autumn; postponing ploughing-in of ley and green fallow in autumn; undersowing a catch crop in cereals and oilseeds; and increasing the area of catch crops by substituting winter cereals and winter oilseeds with corresponding spring crops) was calculated for the arable fields in the catchments using field-NLCs, N leaching was reduced by between 34 and 54% for the separate catchments when the best possible effect on the entire potential area was assumed.

  1. Removing the barrier to the calculation of activation energies

    NASA Astrophysics Data System (ADS)

    Mesele, Oluwaseun O.; Thompson, Ward H.

    2016-10-01

    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.

  2. A complete listing of sulfur dioxide self-broadening coefficients for atmospheric applications by coupling infrared and microwave spectroscopy to semiclassical calculations

    NASA Astrophysics Data System (ADS)

    Tasinato, Nicola; Charmet, Andrea Pietropolli; Stoppa, Paolo; Buffa, Giovanni; Puzzarini, Cristina

    2013-11-01

    Sulfur dioxide (SO2) is a molecule of proved atmospheric relevance, the main sources being anthropogenic, which is one of the main causes of acid rains. Besides, it is also of interest in astrophysics, as it is present in the atmosphere of Venus and in star forming regions. For these reasons SO2 is one of the target molecules in all of the most important spectroscopic databases which collect the spectroscopic line-by-line parameters for atmospheric remote sensing, astrophysics soundings, and climate changing investigations. Although over the years the spectroscopic properties of this molecule have been widely studied, and line-by-line listings of line positions and intensities have been compiled, at present an analogous systematic and complete database of broadening coefficients is still lacking. The aim of this work is to fill in this vacancy, starting from self-broadening coefficients, by coupling experimental measurements to theoretical calculations. The laboratory experiments are carried out for 12 pure rotational transitions of the vibrational ground state (and 2 of vibrational excited states) and for 25 ro-vibrational lines of the ν1 band, lying in the 9 μm atmospheric window. Theoretical calculations of broadening coefficients are performed employing a semiclassical formalism based on the ATC (Anderson-Tsao-Curnutte) approximation. From the interplay between theory and experiment the vibrational and quantum number dependence of the collisional cross-sections is first assessed and studied and then a complete database of self-broadening coefficients for 1635 transitions in a wide quantum number range (0≤K″a≤16, 2≤J″≤68) is compiled, presented and made available.

  3. 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.

  4. 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.

  5. 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.

  6. Relativistic calculations of radiative properties and fine structure constant varying sensitivity coefficients in the astrophysically relevant Zn II, Si IV and Ti IV ions

    NASA Astrophysics Data System (ADS)

    Nandy, D. K.; Sahoo, B. K.

    2015-03-01

    We have carried out calculations of the relativistic sensitivity coefficients, oscillator strengths, transition probabilities, lifetimes and magnetic dipole hyperfine structure constants for a number of low-lying states in the Zn II, Si IV and Ti IV ions which are abundant in the distant quasars and various stellar plasmas. These spectroscopic data will be very useful for probing temporal variation of the fine structure constant (αe) and in the diagnostic processes of some of the astrophysical plasmas. We have employed all-order perturbative methods in the relativistic coupled-cluster framework using the Dirac-Coulomb Hamiltonian to calculate the atomic wavefunctions of the considered ions. Reference states are constructed with the VN-1 and VN+1 potentials and then the electron-electron correlation effects are taken into account by constructing all possible singly and doubly excited configurations, involving both the core and valence electrons, from the respective reference states. We have also determined one electron affinities and ionization potentials of many excited states in these Zn II, Si IV and Ti IV ions. Except for a few states we have attained accuracies within 1 per cent for the energies compared with their experimental values. Our calculated sensitivity coefficients are estimated to have similar accuracies as of the calculated energies. Furthermore, combining our calculated transition matrix elements with the experimental wavelengths we evaluate transition probabilities, oscillator strengths and lifetimes of some of the excited states in these ions. These results are compared with the available data in a few cases and found to be in very good agreement among themselves. Using our reported hyperfine structure constants due to the dominant magnetic dipole interaction, it is possible to determine hyperfine splittings approximately in the above considered ions.

  7. 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. PMID:25044370

  8. Amorphous silica solubilities—III. Activity coefficient relations and predictions of solubility behavior in salt solutions, 0-350°C

    NASA Astrophysics Data System (ADS)

    Marshall, William L.

    1980-07-01

    Activity coefficients of amorphous silica in added salt solutions, obtained from solubility measurements, were calculated on the basis of concentration (molarity) and composition (molality). The logarithm of the activity coefficients based on concentration when plotted against molarity of added salt, as previous observations would dictate, yielded straight line relations even to 6 M. The use of composition units produced instead curves at the highest molalities and caused divergences in behavior from the single straight lines for 1-1 salts of a common cation. Introduction of the activity of water also caused divergences in behavior. Thus, it might appear that amorphous silica is fully hydrated at 25°C as a solid in equilibrium with solution. Lack of densities of aqueous sodium nitrate necessitated using units of molality in interpretations at high temperatures. Nevertheless, approximately straight line behavior of log activity coefficient vs m was still observed to reasonably high molalities, and allowed a simple equation to describe activity coefficient behavior as a function of both molality of sodium nitrate and temperature. The simplicity of the relation, with some assumptions, might be used to predict solubility of amorphous silica at high temperatures in other added aqueous salt solutions.

  9. 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.

  10. Fluorescence recovery after photobleaching (FRAP) experiments under conditions of uniform disk illumination. Critical comparison of analytical solutions, and a new mathematical method for calculation of diffusion coefficient D.

    PubMed Central

    Lopez, A; Dupou, L; Altibelli, A; Trotard, J; Tocanne, J F

    1988-01-01

    A simple fluorescence recovery after photobleaching (FRAP) apparatus using a fluorescence microscope with a conventional mercury arc lamp, working under conditions of "uniform disk illumination" is described. This set-up was designed essentially for the use of anthracene as fluorescent probe, which is bleached (photodimerization reaction) by illumination in the near ultraviolet range (360 nm). It is shown that the lateral diffusion coefficients D can be readily calculated from fluorescence recovery curves using a finite differentiate method in combination with statistical analysis of the data. In contrast to the analytical solutions so far described, this numerical approach is particularly versatile. With a minimization algorithm, D and the probe mobile fraction can be readily calculated for any recovery time under various experimental conditions. These include different probe concentration profiles in the illuminated area after the bleaching step, and situations of infinite or noninfinite reservoir in the diffusion area outside the illuminated area. PMID:3395663

  11. 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.

  12. Estimation of excess energies and activity coefficients for the penternary Ni-Cr-Co-Al-Mo system and its subsystems

    NASA Astrophysics Data System (ADS)

    Dogan, A.; Arslan, H.; Dogan, T.

    2015-06-01

    Using different prediction methods, such as the General Solution Model of Kohler and Muggianu, the excess energy and activities of molybdenum for the sections of the phase diagram for the penternary Ni-Cr-Co-Al-Mo system with mole ratios xNi/ xMo = 1, xCr/ xMo = 1, xCo/ xMo = 1, and xAl/ xMo = r = 0.5 and 1, were thermodynamically investigated at a temperature of 2000 K, whereas the excess energy and activities of Bi for the section corresponding to the ternary Bi-Ga-Sb system with mole ratio xGa/ xSb = 1/9 were thermodynamically investigated at a temperature of 1073 K. In the case of r = 0.5 and 1 in the alloys Ni-Cr-Co-Al-Mo, a positive deviation in the activity coefficient was revealed, as molybdenum content increased. Moreover, in the calculations performed in Chou's GSM model, the obtained values for excess Gibbs energies are negative in the whole concentration range of bismuth at 1073 K and exhibit the minimum of about -2.2 kJ/mol at the mole ratio xGa/ xSb = 1/9 in the alloy Bi-Ga-Sb.

  13. 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.

  14. 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.

  15. 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.

  16. 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...

  17. Genetic and environmental contributions to brain activation during calculation.

    PubMed

    Pinel, Philippe; Dehaene, Stanislas

    2013-11-01

    Twin studies have long suggested a genetic influence on inter-individual variations in mathematical abilities, and candidate genes have been identified by genome-wide association studies. However, the localization of the brain regions under genetic influence during number manipulation is still unexplored. Here we investigated fMRI data from a group of 19 MZ (monozygotic) and 13 DZ (dizygotic) adult twin pairs, scanned during a mental calculation task. We examined both the activation and the degree of functional lateralization in regions of interest (ROIs) centered on the main activated peaks. Heritability was first investigated by comparing the respective MZ and DZ correlations. Then, genetic and environmental contributions were jointly estimated by fitting a ACE model classically used in twin studies. We found that a subset of the activated network was under genetic influence, encompassing the bilateral posterior superior parietal lobules (PSPL), the right intraparietal sulcus (IPS) and a left superior frontal region. An additional region of the left inferior parietal cortex (IPC), whose deactivation correlated with a behavioral calculation score, also presented higher similarity between MZ than between DZ twins, thus offering a plausible physiological basis for the observable inheritance of math scores. Finally, the main impact of the shared environment was found in the lateralization of activation within the intraparietal sulcus. These maps of genetic and environmental contributions provide precise candidate phenotypes for further genetic association analyses, and illuminate how genetics and education shape the development of number processing networks.

  18. Gas-phase rate coefficients for the reactions of NO 3, OH and O 3 with α, β-unsaturated esters and ketones: Structure-activity relations (SARs)

    NASA Astrophysics Data System (ADS)

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

    Gas-phase rate coefficients for the atmospherically important reactions of NO 3, OH and O 3 are predicted for 55 α, β-unsaturated esters and ketones. The rate coefficients were calculated using a correlation described previously [Pfrang, C., King, M.D., C. E. Canosa-Mas, C.E., Wayne, R.P., 2006. Atmospheric Environment 40, 1170-1179]. These rate coefficients were used to extend structure-activity relations for predicting the rate coefficients for the reactions of NO 3, OH or O 3 with alkenes to include α, β-unsaturated esters and ketones. Conjugation of an alkene with an α, β-keto or α, β-ester group will reduce the value of a rate coefficient by a factor of ˜110, ˜2.5 and ˜12 for reaction with NO 3, OH or O 3, respectively. The actual identity of the alkyl group, R, in -C(O)R or -C(O)OR has only a small influence. An assessment of the reliability of the SAR is given that demonstrates that it is useful for reactions involving NO 3 and OH, but less valuable for those of O 3 or peroxy nitrate esters.

  19. Invariant imbedding theory of mode conversion in inhomogeneous plasmas. I. Exact calculation of the mode conversion coefficient in cold, unmagnetized plasmas

    SciTech Connect

    Kim, Kihong; Lee, Dong-Hun

    2005-06-15

    This is the first of a series of papers devoted to the development of the invariant imbedding theory of mode conversion in inhomogeneous plasmas. A new version of the invariant imbedding theory of wave propagation in inhomogeneous media allows one to solve a wide variety of coupled wave equations exactly and efficiently, even in the cases where the material parameters change discontinuously at the boundaries and inside the inhomogeneous medium. In this paper, the invariant imbedding method is applied to the mode conversion of the simplest kind, that is, the conversion of p-polarized electromagnetic waves into electrostatic modes in cold, unmagnetized plasmas. The mode conversion coefficient and the field distribution are calculated exactly for linear and parabolic plasma density profiles and compared quantitatively with previous results.

  20. 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.

  1. Dynamic changes of integrated backscatter, attenuation coefficient and bubble activities during high-intensity focused ultrasound (HIFU) treatment.

    PubMed

    Zhang, Siyuan; Wan, Mingxi; Zhong, Hui; Xu, Cheng; Liao, Zhenzhong; Liu, Huanqing; Wang, Supin

    2009-11-01

    This paper simultaneously investigated the transient characteristics of integrated backscatter (IBS), attenuation coefficient and bubble activities as time traces before, during and after HIFU treatment, with different HIFU parameters (acoustic power and duty cycle) in both transparent tissue-mimicking phantoms and freshly excised bovine livers. These dynamic changes of acoustic parameters and bubble activities were correlated with the visualization of lesion development selected from photos, conventional B-mode ultrasound images and differential IBS images over the whole procedure of HIFU treatment. Two-dimensional radiofrequency (RF) data were acquired by a modified diagnostic ultrasound scanner to estimate the changes of mean IBS and attenuation coefficient averaged in the lesion region, and to construct the differential IBS images and B-mode ultrasound images simultaneously. Bubble activities over the whole procedure of HIFU treatment were investigated by the passive cavitation detection (PCD) method and the changes in subharmonic and broadband noise were correlated with the transient characteristics of IBS and attenuation coefficient. When HIFU was switched on, IBS and attenuation coefficient increased with the appearance of bubble clouds in the B-mode and differential IBS image. At the same time, the level of subharmonic and broadband noise rose abruptly. Then, there was an initial decrease in the attenuation coefficient, followed by an increase when at lower HIFU power. As the lesion appeared, IBS and attenuation coefficient both increased rapidly to a value twice that of normal. Then the changes in IBS and attenuation coefficient showed more complex patterns, but still showed a slower trend of increases with lesion development. Violent bubble activities were visible in the gel and were evident as strongly echogenic regions in the differential IBS images and B-mode images simultaneously. This was detected by a dramatic high level of subharmonic and broadband

  2. Dynamic changes of integrated backscatter, attenuation coefficient and bubble activities during high-intensity focused ultrasound (HIFU) treatment.

    PubMed

    Zhang, Siyuan; Wan, Mingxi; Zhong, Hui; Xu, Cheng; Liao, Zhenzhong; Liu, Huanqing; Wang, Supin

    2009-11-01

    This paper simultaneously investigated the transient characteristics of integrated backscatter (IBS), attenuation coefficient and bubble activities as time traces before, during and after HIFU treatment, with different HIFU parameters (acoustic power and duty cycle) in both transparent tissue-mimicking phantoms and freshly excised bovine livers. These dynamic changes of acoustic parameters and bubble activities were correlated with the visualization of lesion development selected from photos, conventional B-mode ultrasound images and differential IBS images over the whole procedure of HIFU treatment. Two-dimensional radiofrequency (RF) data were acquired by a modified diagnostic ultrasound scanner to estimate the changes of mean IBS and attenuation coefficient averaged in the lesion region, and to construct the differential IBS images and B-mode ultrasound images simultaneously. Bubble activities over the whole procedure of HIFU treatment were investigated by the passive cavitation detection (PCD) method and the changes in subharmonic and broadband noise were correlated with the transient characteristics of IBS and attenuation coefficient. When HIFU was switched on, IBS and attenuation coefficient increased with the appearance of bubble clouds in the B-mode and differential IBS image. At the same time, the level of subharmonic and broadband noise rose abruptly. Then, there was an initial decrease in the attenuation coefficient, followed by an increase when at lower HIFU power. As the lesion appeared, IBS and attenuation coefficient both increased rapidly to a value twice that of normal. Then the changes in IBS and attenuation coefficient showed more complex patterns, but still showed a slower trend of increases with lesion development. Violent bubble activities were visible in the gel and were evident as strongly echogenic regions in the differential IBS images and B-mode images simultaneously. This was detected by a dramatic high level of subharmonic and broadband

  3. Preliminary activation calculations for the Poloidal Divertor Experiment

    SciTech Connect

    Judd, J.L.; Scott, A.J.; Nigg, D.W.; Bohn, T.S.

    1981-01-01

    The Poloidal Divertor Experiment (PDX) tokamak is being operated by the Princeton Plasma Physics Laboratory (PPPL) to study plasma cross section shaping, high power neutral beam heating, and divertor control of plasma impurities in tokamaks. Experiments to date have been performed at relatively low power, but with 6 MW of neutral beam power eventually available, high D-D plasma reaction rates are expected that will yield up to 10/sup 15/ 2.45-MeV neutrons per pulse. This neutron emission level is high enough to cause significant neutron-induced machine activation that will limit the occupancy time of personnel entering the room to repair or change parts. The dose rate depends on the location in the room and, of course, the pulsing history prior to entry. This paper describes one-dimensional activation calculations that have been done for PDX to provide preliminary dose rate information for various times after shutdown following one week of high power operation.

  4. 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. PMID:25300180

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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…

  10. Coefficients of association and activity of cadmium and lead ions in soil solutions

    NASA Astrophysics Data System (ADS)

    Endovitskii, A. P.; Kalinichenko, V. P.; Il'in, V. B.; Ivanenko, A. A.

    2009-02-01

    The thermodynamic calculations were made for the contents of Pb and Cd compounds in soil solutions and water extracts of the meadow-steppe and meadow solonetzes (Rostov oblast) based on their prescribed analytic concentrations of 3 and 5 μg/l, respectively. The solonetzes studied are characterized by their high carbonate content and high alkalinity. The activity of Pb2+ and Cd2+ was shown to be many times lower than their total concentration in the solution due to the association of these metals with carbonate and other anions and the formation of hydroxocomplexes CdOH+ and PbOH+. This fact is one of the reasons for the low input of Pb2+ and Cd2+ to plants growing on calcareous soils.

  11. Simulation of torrential rain as a means for assessment of surface runoff coefficients and calculation of recurrent design events in alpine catchments

    NASA Astrophysics Data System (ADS)

    Markart, Gerhard; Kohl, Bernhard; Sotier, Bernadette; Klebinder, Klaus; Schauer, Thomas; Bunza, Günther

    2010-05-01

    : http://bfw.ac.at/rz/bfwcms.web?dok=4342 (in German language). The runoff contributing areas delineated by use of the manual in the field can be compiled in digital surface runoff coefficient maps and surface roughness maps. These maps in Austria form the basis for calculation of recurrent design events by use of precipitation/runoff models (P/R-models) like ZEMOKOST (optimized runtime method after Zeller = ZEller MOdified by KOhl and STepanek) or HEC-HMS. The result is substantial information on runoff disposition in each sub-catchment and hydrographs showing peak runoff and runoff freight. The code of practice for assessment of surface runoff coefficients has become the standard procedure in Austria to derive input parameters for P/R-models in practice. Recent investigations done at the Institute of Geography at the University of Berne show that the code of practice is suitable for application in catchments at the northern edge of the Swiss Alps too.

  12. 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.

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

    PubMed

    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 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.

  14. 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.

  15. Vapor pressure measurements on non-aqueous electrolyte solutions. Part 2. Tetraalkylammonium salts in methanol. Activity coefficients of various 1-1 electrolytes at high concentrations

    SciTech Connect

    Barthel, J.; Lauermann, G.; Neueder, R.

    1986-10-01

    Precise vapor pressure data for solutions of Et/sub 4/NBr, Bu/sub 4/NBr, Bu/sub 4/Nl, Bu/sub 4/NClO/sub 4/, and Am/sub 4/NBr in methanol at 25/sup 0/C in the concentration range 0.04 < m(mol-(kg of solvent)/sup -1/) < 1.6 are communicated and discussed. Polynomials in molalities are given which may be used for calculating precise vapor pressure depressions of these solutions. Osmotic coefficients are calculated by taking into account the second virial coefficient of methanol vapor. Discussion of the data at low concentrations is based on the chemical model of electrolyte solutions taking into account non-coulombic interactions; ion-pair association constants are compared to those of conductance measurements. Pitzer equations are used to reproduce osmotic and activity coefficient at high concentrations; the set of Pitzer parameters b = 3.2, ..cap alpha../sub 1/ = 2.0 and ..cap alpha../sub 2/ = 20.0 is proposed for methanol solutions.

  16. Activity coefficients of aqueous sodium chloride from 15° to 50°C measured with a glass electrode

    USGS Publications Warehouse

    Truesdell, A.H.

    1968-01-01

    Values of the mean activity coefficient of sodium chloride at 15°, 25°, 38° and 50°C were determined for aqueous NaCl solutions of 0.01 to 1.0 molal from electromotive force measurements on the cell: (sodium-sensitive glass electrode, aqueous sodium chloride, silver chloride-silver).

  17. 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...

  18. 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.

  19. 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. PMID:25968028

  20. THE ROLE OF THE ACTIVITY COEFFICIENT OF THE HYDROGEN ION IN THE HYDROLYSIS OF GELATIN.

    PubMed

    Northrop, J H

    1921-07-20

    1. The hydrolysis of gelatin at a constant hydrogen ion concentration follows the course of a monomolecular reaction for about one-third of the reaction. 2. If the hydrogen ion concentration is not kept constant the amount of hydrolysis in certain ranges of acidity is proportional to the square root of the time (Schütz's rule). 3. The velocity of hydrolysis in strongly acid solution (pH less than 2.0) is directly proportional to the hydrogen ion concentration as determined by the hydrogen electrode i.e., the "activity;" it is not proportional to the hydrogen ion concentration as determined by the conductivity ratio. 4. The addition of neutral salts increases the velocity of hydrolysis and the hydrogen ion concentration (as determined by the hydrogen electrode) to approximately the same extent. 5. The velocity in strongly alkaline solutions (pH greater than 10) is directly proportional to the hydroxyl ion concentration. 6. Between pH 2.0 and pH 10.0 the rate of hydrolysis is approximately constant and very much greater than would be calculated from the hydrogen and hydroxyl ion concentration. This may be roughly accounted for by the assumption that the uncombined gelatin hydrolyzes much more rapidly than the gelatin salt.

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

    PubMed

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

    2015-05-01

    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.

  2. 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. PMID:27441843

  3. 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

  4. 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.

  5. Monte Carlo and theoretical calculations of the first four perturbation coefficients in the high temperature series expansion of the free energy for discrete and core-softened potential models

    NASA Astrophysics Data System (ADS)

    Zhou, Shiqi; Solana, J. R.

    2013-06-01

    The first four perturbation coefficients in the expansion of the Helmholtz free energy in power series of the inverse of the reduced temperature for a number of potential models with hard-sphere cores plus core-softened and discontinuous tails are obtained from Monte Carlo simulations. The potential models considered include square-well, double square-well, and square-shoulder plus square-well, with different potential parameters. These simulation data are used to evaluate the performance of a traditional macroscopic compressibility approximation (MCA) for the second order coefficient and a recent coupling parameter series expansion (CPSE) for the first four coefficients. Comprehensive comparison indicates the incapability of the MCA for the second order coefficient in most non-stringent situations, and significance of the CPSE in accurately calculating these four coefficients.

  6. Monte Carlo and theoretical calculations of the first four perturbation coefficients in the high temperature series expansion of the free energy for discrete and core-softened potential models.

    PubMed

    Zhou, Shiqi; Solana, J R

    2013-06-28

    The first four perturbation coefficients in the expansion of the Helmholtz free energy in power series of the inverse of the reduced temperature for a number of potential models with hard-sphere cores plus core-softened and discontinuous tails are obtained from Monte Carlo simulations. The potential models considered include square-well, double square-well, and square-shoulder plus square-well, with different potential parameters. These simulation data are used to evaluate the performance of a traditional macroscopic compressibility approximation (MCA) for the second order coefficient and a recent coupling parameter series expansion (CPSE) for the first four coefficients. Comprehensive comparison indicates the incapability of the MCA for the second order coefficient in most non-stringent situations, and significance of the CPSE in accurately calculating these four coefficients.

  7. 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.

  8. 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.

  9. Programmable electronic calculator in underground corrosion related activity. Part 1

    SciTech Connect

    Seifert, R.L.

    1980-06-01

    Tennessee Gas Pipeline Co. has developed programs for Hewlett-Packard HP-97 and HP-67 programmable calculators that relate to general corrosion-control operations in the gas pipeline industry. The first program describes in a fairly simple manner 1) the pressures that steel pipe can withstand with changes in the wall thickness and pipe diameter, 2) the strength of high or lower alloy steels, and 3) the properties or dimensions required for a given operating pressure. The program also considers the mandated safety factors (as required in populated areas, for example) in the calculated pipeline parameters.

  10. Critical Assessment of P2O5 Activity Coefficients in CaO-based Slags during Dephosphorization Process of Iron-based Melts

    NASA Astrophysics Data System (ADS)

    Yang, Xue-min; Li, Jin-yan; Chai, Guo-Ming; Duan, Dong-ping; Zhang, Jian

    2016-08-01

    According to the experimental results of hot metal dephosphorization by CaO-based slags at a commercial-scale hot metal pretreatment station, activity a_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in the CaO-based slags has been determined using the calculated comprehensive mass action concentration N_{{{{Fe}}t {{O}}}}{} of iron oxides by the ion and molecule coexistence theory (IMCT) for representing the reaction ability of Fe t O, i.e., activity of a_{{{{Fe}}t {{O}}}}{} . The collected ten models from the literature for predicting activity coefficient γ_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in CaO-based slags have been evaluated based on the determined activity a_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 by the IMCT as the criterion. The collected ten models of activity coefficient γ_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in CaO-based slags can be described in the form of a linear function as log γ_{{{{P}}_{ 2} {{O}}_{ 5} }} ≡ y = c0 + c1 x , in which independent variable x represents the chemical composition of slags, intercept c0 including the constant term depicts temperature effect and other unmentioned or acquiescent thermodynamic factors, and slope c1 is regressed by the experimental results. Thus, a general approach for obtaining good prediction results of activity a_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in CaO-based slags is proposed by revising the constant term in intercept c0 for the collected ten models. The better models with an ideal revising possibility or flexibility in the collected ten models have been selected and recommended.

  11. [The estimation of daily physical activity with the coefficient of variation (CV) of heart rates continuously recorded].

    PubMed

    Tono-oka, T; Kaneko, I

    1993-05-01

    The daily level of physical activity was estimated using the heart rate monitor, PE3000 (Polar Electro, Finland). The level was expressed with the coefficient of variation (CV) of heart rates recorded from waking time to dinner time. In the course of a day of intense physical activity, CV was confirmed to rise significantly. Then the CV was estimated and compared among 3 age classes, young (10-18 years), middle-aged (30-47 years), and elderly (62-76 years). The CVs of young people were significantly higher than those of middle-aged (P < 0.001) and elderly (P < 0.01), regardless of sex. However there was no significant sex difference in all age classes. These results suggest that the CV is an accurate index of daily physical activity. Thus clinicians can use the CV of heart rates to estimate the level of physical activity of individuals which closely relates to QOL.

  12. 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.

  13. Analysis of stimulus-related activity in rat auditory cortex using complex spectral coefficients

    PubMed Central

    Krause, Bryan M.

    2013-01-01

    The neural mechanisms of sensory responses recorded from the scalp or cortical surface remain controversial. Evoked vs. induced response components (i.e., changes in mean vs. variance) are associated with bottom-up vs. top-down processing, but trial-by-trial response variability can confound this interpretation. Phase reset of ongoing oscillations has also been postulated to contribute to sensory responses. In this article, we present evidence that responses under passive listening conditions are dominated by variable evoked response components. We measured the mean, variance, and phase of complex time-frequency coefficients of epidurally recorded responses to acoustic stimuli in rats. During the stimulus, changes in mean, variance, and phase tended to co-occur. After the stimulus, there was a small, low-frequency offset response in the mean and modest, prolonged desynchronization in the alpha band. Simulations showed that trial-by-trial variability in the mean can account for most of the variance and phase changes observed during the stimulus. This variability was state dependent, with smallest variability during periods of greatest arousal. Our data suggest that cortical responses to auditory stimuli reflect variable inputs to the cortical network. These analyses suggest that caution should be exercised when interpreting variance and phase changes in terms of top-down cortical processing. PMID:23657279

  14. Synthesis, structure, theoretical calculations and biological activity of sulfonate active ester new derivatives

    NASA Astrophysics Data System (ADS)

    Ghazzali, Mohamed; Khattab, Sherine A. N.; Elnakady, Yasser A.; Al-Mekhlafi, Fahd A.; Al-Farhan, Khalid; El-Faham, Ayman

    2013-08-01

    A series of naphthyl and tolyl sulfonate ester were synthesized and characterized by H NMR. X-ray single crystal diffraction experiments established the molecular structure of three new sulfonate esters derivatives, and spectral data agree with these in solution. The observed hydrogen bonding is discussed on the basis of crystal structural analyses and DFT/MP2 geometry optimization quantum calculations. Antimicrobial activities were screened for selected compounds against three human cancer cell lines and Mosquito Culex pipiens larvae.

  15. Modeling solubility, acid-base properties and activity coefficients of amoxicillin, ampicillin and (+)6-aminopenicillanic acid, in NaCl(aq) at different ionic strengths and temperatures.

    PubMed

    Crea, Francesco; Cucinotta, Daniela; De Stefano, Concetta; Milea, Demetrio; Sammartano, Silvio; Vianelli, Giuseppina

    2012-11-20

    The total solubility of three penicillin derivatives was determined, in pure water and NaCl aqueous solutions at different salt concentrations (from ∼0.15 to 1.0 mol L(-1) for ampicillin and amoxicillin, and from ∼0.05 to 2.0 mol L(-1) for (+)6-aminopenicillanic acid), using the shake-flask method for generating the saturated solutions, followed by potentiometric analysis. The knowledge of the pH of solubilization and of the protonation constants determined in the same experimental conditions, allowed us to calculate, by means of the mass balance equations, the solubility of the neutral species at different ionic strength values, to model its dependence on the salt concentration and to determine the corresponding values at infinite dilution. The salting parameter and the activity coefficients of the neutral species were calculated by the Setschenow equation. The protonation constants of ampicillin and amoxicillin, determined at different temperatures (from T=288.15 to 318.15K), from potentiometric and spectrophotometric measurements, were used to calculate, by means of the Van't Hoff equation, the temperature coefficients at different ionic strength values and the corresponding protonation entropies. The protonation enthalpies of the (+)6-aminopenicillanic acid were determined by isoperibol calorimetric titrations at T=298.15K and up to I=2.0 mol L(-1). The dependence of the protonation constants on ionic strength was modeled by means of the Debye-Hückel and SIT (Specific ion Interaction Theory) approaches, and the specific interaction parameters of the ionic species were determined. The hydrolysis of the β-lactam ring was studied by spectrophotometric and H NMR investigations as a function of pH, ionic strength and time. Potentiometric measurements carried out on the hydrolyzed (+)6-aminopenicillanic acid allowed us to highlight that the opened and the closed β-lactam forms of the (+)6-aminopenicillanic acid have quite different acid-base properties. An

  16. Programmable electronic calculator in underground corrosion related activity. Part 4

    SciTech Connect

    Siefert, R.L.

    1980-09-01

    A new program for the Hewlett-Packard 97 and 67 portable calculators allows the field application of Pearson's network equations for analyzing the amount of interference caused by a pipeline's cathodic-protection rectifier on a neighboring pipeline or power cable. Reducing the analysis to a simple, fast operation, the program produces a complete description of the overall behavior of the interference problem and its solution. The corrosion engineer can establish a model of the particular interference condition by obtaining a few field measurements at the test site. The model may be altered and examined to determine the necessary mitigation measurements.

  17. TU-F-18C-05: Evaluation of a Method to Calculate Patient-Oriented MGD Coefficients Using Estimates of Glandular Tissue Distribution

    SciTech Connect

    Porras-Chaverri, M; Galavis, P; Bakic, P; Vetter, J

    2014-06-15

    Purpose: Evaluate mammographic mean glandular dose (MGD) coefficients for particular known tissue distributions using a novel formalism that incorporates the effect of the heterogeneous glandular tissue distribution, by comparing them with MGD coefficients derived from the corresponding anthropomorphic computer breast phantom. Methods: MGD coefficients were obtained using MCNP5 simulations with the currently used homogeneous assumption and the heterogeneously-layered breast (HLB) geometry and compared against those from the computer phantom (ground truth). The tissue distribution for the HLB geometry was estimated using glandularity map image pairs corrected for the presence of non-glandular fibrous tissue. Heterogeneity of tissue distribution was quantified using the glandular tissue distribution index, Idist. The phantom had 5 cm compressed breast thickness (MLO and CC views) and 29% whole breast glandular percentage. Results: Differences as high as 116% were found between the MGD coefficients with the homogeneous breast core assumption and those from the corresponding ground truth. Higher differences were found for cases with more heterogeneous distribution of glandular tissue. The Idist for all cases was in the [−0.8{sup −}+0.3] range. The use of the methods presented in this work results in better agreement with ground truth with an improvement as high as 105 pp. The decrease in difference across all phantom cases was in the [9{sup −}105] pp range, dependent on the distribution of glandular tissue and was larger for the cases with the highest Idist values. Conclusion: Our results suggest that the use of corrected glandularity image pairs, as well as the HLB geometry, improves the estimates of MGD conversion coefficients by accounting for the distribution of glandular tissue within the breast. The accuracy of this approach with respect to ground truth is highly dependent on the particular glandular tissue distribution studied. Predrag Bakic discloses

  18. 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.

  19. 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/.

  20. Calculating Capstone Depleted Uranium Aerosol Concentrations from Beta Activity Measurements

    SciTech Connect

    Szrom, Fran; Falo, Gerald A.; Parkhurst, MaryAnn; 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 depleted uranium (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. Correction factors for the disrupted equilibrium ranged from 0.16 to 1, and the wall loss correction factors ranged from 1 to 1.92.

  1. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Aqueous tracer diffusion coefficients of ions to 1000°C and 5 kb

    NASA Astrophysics Data System (ADS)

    Oelkers, Eric H.; Helgeson, Harold C.

    1988-01-01

    Accurate values of diffusion coefficients for aqueous species are a requisite for predicting mass transfer in many geochemical processes. Tracer diffusion coefficients can be calculated from the limiting equivalent conductances of ions using the Nernst-Einstein equation. A corresponding states approach yields an isothermal/isobaric correlation between the limiting equivalent conductances and the standard partial molal entropies of aqueous species and electrolytes. These correlations, together with an equation of state for the standard partial molal entropies of aqueous species ( TANGER and HELGESON, 1987) and a modified Arrhenius representation of the limiting equivalent conductances of aqueous electrolytes, can be used to predict as a function of temperature and pressure the limiting equivalent conductances of many electrolytes of geologic interest for which no high pressure/temperature experimental data are available. Combining these estimates with the linear dependence of the logarithm of the ratio of the anion to cation transference number for NaCl on reciprocal temperature observed by SMITH and DISMUKES (1964) permits prediction of the limiting equivalent conductances of ions, and therefore tracer diffusion coefficients at temperatures and pressures to 1000°C and 5 kb. Values of these coefficients are given in tables for 30 monovalent anions, monovalent cations, and divalent cations of geologic interest at high temperatures and pressures. The diffusion coefficients increase with increasing temperature by ~two orders of magnitude from 0° to 1000°C. In contrast, they decrease slightly with increasing pressure.

  2. 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.

  3. A two-parameter kinetic model based on a time-dependent activity coefficient accurately describes enzymatic cellulose digestion

    PubMed Central

    Kostylev, Maxim; Wilson, David

    2014-01-01

    Lignocellulosic biomass is a potential source of renewable, low-carbon-footprint liquid fuels. Biomass recalcitrance and enzyme cost are key challenges associated with the large-scale production of cellulosic fuel. Kinetic modeling of enzymatic cellulose digestion has been complicated by the heterogeneous nature of the substrate and by the fact that a true steady state cannot be attained. We present a two-parameter kinetic model based on the Michaelis-Menten scheme (Michaelis L and Menten ML. (1913) Biochem Z 49:333–369), but with a time-dependent activity coefficient analogous to fractal-like kinetics formulated by Kopelman (Kopelman R. (1988) Science 241:1620–1626). We provide a mathematical derivation and experimental support to show that one of the parameters is a total activity coefficient and the other is an intrinsic constant that reflects the ability of the cellulases to overcome substrate recalcitrance. The model is applicable to individual cellulases and their mixtures at low-to-medium enzyme loads. Using biomass degrading enzymes from a cellulolytic bacterium Thermobifida fusca we show that the model can be used for mechanistic studies of enzymatic cellulose digestion. We also demonstrate that it applies to the crude supernatant of the widely studied cellulolytic fungus Trichoderma reesei and can thus be used to compare cellulases from different organisms. The two parameters may serve a similar role to Vmax, KM, and kcat in classical kinetics. A similar approach may be applicable to other enzymes with heterogeneous substrates and where a steady state is not achievable. PMID:23837567

  4. Influence of potassium ions and osmolality on the resting membrane potential of rabbit ventricular papillary muscle with estimation of the activity and the activity coefficient of internal potassium.

    PubMed

    Akiyama, T; Fozzard, H A

    1975-11-01

    Resting membrane potentials of rabbit right ventricular papillary muscles were measured in modified Tyrode's solutions that were isotonic (1.0 X T), hypertonic (1.58 X T), or hypotonic (0.76 X T) at eight different concentrations of external potassium, [K]o, ranging from 0.78 to 100 mM. The amount of hyperpolarization produced by exposure to the hypertonic solutions was relatively constant with an average of 4.6 mv at all levels of [K]o except 0.78 and 1.56 mM. This potential change is much less than the 10.6 mv which would be predicted if the papillary muscles behaved as nearly perfect osmometers and the activity coefficient of intracellular potassium (K) remained constant. The amount of depolarization produced by exposure to the 0.76 X T hypotonic solutions averaged 6.8 mv at all levels of [K]o except 0.78 mM; this value is close to the predicted value of 6.9 mv. Variations in the activity and the activity coefficient of intracellular K were introduced to explain these discrepancies. We estimated that the activity of intracellular K in 1.58 X T hypertonic solution was increased 15-23% compared with that in isotonic solution. This change is much less than the 58% that would be predicted if the papillary muscle behaved as a nearly perfect osmometer. We also estimated that the activity of intracellular K in 0.76 X T hypotonic solution fell 22-26%, which is very close to the predicted value of 24%. The activity coefficient of intracellular K appeared to fall in 1.58 X T hypertonic solution to about 0.76 of its value in isotonic solution. This decline in the estimated activity coefficient of intracellular K could not be attributed to an increase in Coulombic attractive and repulsive forces as predicted by the Debye-Hückel equation for a univalent electrolyte.

  5. Assessment of odor activity value coefficient and odor contribution based on binary interaction effects in waste disposal plant

    NASA Astrophysics Data System (ADS)

    Wu, Chuandong; Liu, Jiemin; Yan, Luchun; Chen, Haiying; Shao, Huiqi; Meng, Tian

    2015-02-01

    Odor activity value (OAV) has been widely used for the assessment of odor pollution from various sources. However, little attention has been paid to the extreme OAV variation and potential inaccuracies of odor contribution assessment caused by odor interaction effects. The objective of this study is to assess the odor interaction effect for precise assessment of odor contribution. In this paper, samples were collected from a food waste disposal plant, and analyzed by instrumental and olfactory method to conclude odorants' occurrence and OAV. Then odor activity value coefficient (γ) was first proposed to evaluate the type and the level of binary interaction effects based on determination of OAV variation. By multiplying OAV and γ, odor activity factor (OAF) was used to reflect the real OAV. Correlation between the sum of OAF and odor concentration reached 80.0 ± 5.7%, which was 10 times higher than the sum of OAV used before. Results showed that hydrogen sulfide contributed most (annual average 66.4 ± 15.8%) to odor pollution in the waste disposal plant. However, as odor intensity of samples in summer rising, odor contribution of trimethylamine increased to 48.3 ± 3.7% by the strong synergistic interaction effect, while odor contribution of phenol decreased to 0.1 ± 0.02% for the increasing antagonistic interaction effect.

  6. Air kerma to HP(3) conversion coefficients for photons from 10 keV to 10 MeV, calculated in a cylindrical phantom.

    PubMed

    Gualdrini, G; Bordy, J M; Daures, J; Fantuzzi, E; Ferrari, P; Mariotti, F; Vanhavere, F

    2013-05-01

    In the framework of the ORAMED project (Optimization of RAdiation protection for MEDical staff), funded by the European Union Seventh Framework Programme, different studies were aimed at improving the quality of radiation protection in interventional radiology and nuclear medicine. The main results of the project were presented during a final workshop held in Barcelona in January 2011, the proceedings of which are available in the open literature. One of the ORAMED tasks was focused on the problem of eye-lens photon exposure of the medical staff, a topic that gained more importance especially after the ICRP decision to lower the limiting equivalent dose to 20 mSv per year. The present technical note has the scope, besides briefly summarising the physical reasons of the proposal and the practical implications, to provide, in tabular form, a set of air kerma to Hp(3) conversion coefficients based on the adoption of a theoretical cylindrical model that is well suited for reproduction of the mass and the shape of a human head.

  7. 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

  8. 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

  9. Altitude-dependent dose conversion coefficients in EPCARD.

    PubMed

    Mares, V; Leuthold, G

    2007-01-01

    Conversion coefficients that depend on altitude, cutoff rigidity and solar activity were developed and introduced in the European Program Package for the Calculation of Aviation Route Doses (EPCARD). A set of specially chosen long-distance flights were used to compare the new particle effective doses and ambient dose equivalents with those calculated using the previous averaged constant conversion coefficients. The data show very good agreement to each other. The dose differences for the chosen flights are <11%, for typical civil flight levels.

  10. 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.

  11. The Effect of Calculator-Based Ranger Activities on Students' Graphing Ability.

    ERIC Educational Resources Information Center

    Kwon, Oh Nam

    2002-01-01

    Addresses three issues of Calculator-based Ranger (CBR) activities on graphing abilities: (a) the effect of CBR activities on graphing abilities; (b) the extent to which prior knowledge about graphing skills affects graphing ability; and (c) the influence of instructional styles on students' graphing abilities. Indicates that CBR activities are…

  12. [Estimation of Diffuse Attenuation Coefficient of Photosynthetically Active Radiation in Xin'anjiang Reservoir Based on Landsat 8 Data].

    PubMed

    Zhang, Yi-bo; Zhang, Yun-lin; Zha, Yong; Shi, Kun; Zhou, Yong-qiang; Liu, Ming-liang

    2015-12-01

    Photosynthetically active radiation (PAR) is defined as the wavelength band of 400 to 700 nm, representing most of the visible solar radiation that could be used for photosynthesis. PAR is attenuated by the absorption and scattering of nonpigment suspended matter, chromophoric dissolved organic matter and phytoplankton, and it plays an important role in determining the density and distribution of aquatic organisms. This study developed an empirical model and presented the spatial-temporal distribution of PAR diffuse attenuation coefficient [Kd (PAR)] for the slightly turbid Xin'anjiang Reservoir based on the in situ ground data and the matching Landsat 8 data. The results showed that the three-hand combinational model of Kd ( PAR) using Band 2, Band 3 and Band 8 could give a reasonable and acceptable estimation accuracy with a determination coefficient of 0. 87. Independent dataset was used to validate the model with a mean relative error of 9.16% and a root mean square error of 0.06 m⁻¹. Therefore, the three-band combination using Landsat 8 data could be used to accurately estimate Kd (PAR) in the slightly turbid Xin'anjiang Reservoir. Kd (PAR) exhibited significant seasonal and spatial differences. Kd (PAR) was higher in autumn (September-November) and summer (June-August) with the average Kd (PAR) of (0.82 ± 0.60) m⁻¹ and (0.77 ± 0.41) m⁻¹, but lower in winter (December-February) and spring (March-May) with the average Kd (PAR) of (0.56 ± 0.50) m⁻¹ and (0.40 ± 0.45 ) m⁻¹, respectively. Spatially, Kd (PAR) ranged from 0.002 to 13.86 m⁻¹ with an average of (0.64 ± 0.49) m⁻¹. The temporal heterogeneity of Kd (PAR) was mainly caused by the seasonal rainfall and seasonal growth of phytoplankton. The spatial heterogeneity was mainly caused by suspended matter concentration derived from watershed inputs and human dredging activity. PMID:27011976

  13. 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

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

    PubMed

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

    2013-03-15

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

  15. 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.

  16. Effects of methodological variation on assessment of riboflavin status using the erythrocyte glutathione reductase activation coefficient assay.

    PubMed

    Hill, Marilyn H E; Bradley, Angela; Mushtaq, Sohail; Williams, Elizabeth A; Powers, Hilary J

    2009-07-01

    Riboflavin status is usually measured as the in vitro stimulation with flavin adenine dinucleotide of the erythrocyte enzyme glutathione reductase, and expressed as an erythrocyte glutathione reductase activation coefficient (EGRAC). This method is used for the National Diet and Nutrition Surveys (NDNS) of the UK. In the period between the 1990 and 2003 surveys of UK adults, the estimated prevalence of riboflavin deficiency, expressed as an EGRAC value > or = 1.30, increased from 2 to 46 % in males and from 1 to 34 % in females. We hypothesised that subtle but important differences in the detail of the methodology between the two NDNS accounted for this difference. We carried out an evaluation of the performance of the methods used in the two NDNS and compared against an 'in-house' method, using blood samples collected from a riboflavin intervention study. Results indicated that the method used for the 1990 NDNS gave a significantly lower mean EGRAC value than both the 2003 NDNS method and the 'in-house' method (P < 0.0001). The key differences between the methods relate to the concentration of FAD used in the assay and the duration of the period of incubation of FAD with enzyme. The details of the EGRAC method should be standardised for use in different laboratories and over time. Additionally, it is proposed that consideration be given to re-evaluating the basis of the EGRAC threshold for riboflavin deficiency.

  17. Averaged particle dose conversion coefficients in air crew dosimetry.

    PubMed

    Mares, V; Roesler, S; Schraube, H

    2004-01-01

    The MCNPX Monte Carlo code was used to calculate energy-dependent fluence-to-effective dose conversion coefficients for neutrons, protons, electrons, photons, charged pions and muons. The FLUKA Monte Carlo code was used to calculate the spectral particle fluences of secondary cosmic rays for different altitudes, and for different combinations of solar modulation and vertical cut-off rigidity parameters. The energy-averaged fluence-to-dose conversion coefficients were obtained by folding the particle fluence spectra with the conversion coefficients for effective dose and ambient dose equivalent. They show a slight dependence on altitude, solar activity and location in the geomagnetic field.

  18. Averaged particle dose conversion coefficients in air crew dosimetry.

    PubMed

    Mares, V; Roesler, S; Schraube, H

    2004-01-01

    The MCNPX Monte Carlo code was used to calculate energy-dependent fluence-to-effective dose conversion coefficients for neutrons, protons, electrons, photons, charged pions and muons. The FLUKA Monte Carlo code was used to calculate the spectral particle fluences of secondary cosmic rays for different altitudes, and for different combinations of solar modulation and vertical cut-off rigidity parameters. The energy-averaged fluence-to-dose conversion coefficients were obtained by folding the particle fluence spectra with the conversion coefficients for effective dose and ambient dose equivalent. They show a slight dependence on altitude, solar activity and location in the geomagnetic field. PMID:15353676

  19. 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

  20. 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

  1. An extended equation for rate coefficients for adsorption of organic vapors and gases on activated carbons in air-purifying respirator cartridges.

    PubMed

    Wood, G O; Lodewyckx, P

    2003-01-01

    Organic vapor adsorption rates in air-purifying respirator cartridges (and other packed beds of activated carbon granules) need to be known for estimating service lives. The correlation of Lodewyckx and Vansant [AIHAJ 61:501-505 (2000)] for mass transfer coefficients for organic vapor adsorption onto activated carbon was tested with additional data from three sources. It was then extended to better describe all the data, including that for gases. The additional parameter that accomplished this was the square root of molar equilibrium capacity of the vapor or gas on the carbon. This change, along with skew corrections when appropriate, resulted in better correlations with all experimental rate coefficients. PMID:14521430

  2. 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.

  3. 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.

  4. Applying Activity Based Costing (ABC) Method to Calculate Cost Price in Hospital and Remedy Services

    PubMed Central

    Rajabi, A; Dabiri, A

    2012-01-01

    Background Activity Based Costing (ABC) is one of the new methods began appearing as a costing methodology in the 1990’s. It calculates cost price by determining the usage of resources. In this study, ABC method was used for calculating cost price of remedial services in hospitals. Methods: To apply ABC method, Shahid Faghihi Hospital was selected. First, hospital units were divided into three main departments: administrative, diagnostic, and hospitalized. Second, activity centers were defined by the activity analysis method. Third, costs of administrative activity centers were allocated into diagnostic and operational departments based on the cost driver. Finally, with regard to the usage of cost objectives from services of activity centers, the cost price of medical services was calculated. Results: The cost price from ABC method significantly differs from tariff method. In addition, high amount of indirect costs in the hospital indicates that capacities of resources are not used properly. Conclusion: Cost price of remedial services with tariff method is not properly calculated when compared with ABC method. ABC calculates cost price by applying suitable mechanisms but tariff method is based on the fixed price. In addition, ABC represents useful information about the amount and combination of cost price services. PMID:23113171

  5. 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.

  6. Application of single ion activity coefficients to determine solvent extraction mechanism for components of high level nuclear waste

    SciTech Connect

    Nunez, L.; Vandegrift, G.F.

    1995-12-31

    The TRUEX solvent extraction process is being developed to remove and concentrate transuranic (TRU) elements from high-level and TRU radioactive wastes currently stored at US Department of Energy sites. Phosphoric acid is one of the chemical species of concern at the Hanford site where bismuth phosphate was used to recover plutonium. The mechanism of phosphoric acid extraction with TRUEX-NPH solvent at 25{degrees}C was determined by phosphoric acid distribution ratios, which were measured by using phosphoric acid radiotracer and a variety of aqueous phases containing different concentrations of nitric acid and nitrate ions. A model was developed for predicting phosphoric acid distribution ratios as a function of the thermodynamic activities of nitrate ion and hydrogen ion. The Generic TRUEX Model (GTM) was used to calculate these activities based on the Bromley method. The derived model supports CMPO and TBP extraction of a phosphoric acid-nitric acid complex and a CMPO-phosphoric acid complex in TRUEX-NPH solvent.

  7. 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.

  8. 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.

  9. Active drag, useful mechanical power output and hydrodynamic force coefficient in different swimming strokes at maximal velocity.

    PubMed

    Kolmogorov, S V; Duplishcheva, O A

    1992-03-01

    By comparing the time of the same distance swum with and without an added resistance, under the assumption of an equal power output in both cases, the drag of 73 top swimmers was estimated. The active drag Fr(a.d.) at maximal swimming velocities varied considerably across strokes and individuals. In the females Fr(a.d.) ranged from 69.78 to 31.16 N in the front-crawl, from 83.04 to 37.78 N in dolphin, from 93.56 to 45.19 N in breaststroke, and from 65.51 to 37.79 N in back-stroke. In the males Fr(a.d.) ranged from 167.11 to 42.23 N in front-crawl, from 156.09 to 46.95 N in dolphin, from 176.87 to 55.61 N in breaststroke, and from 146.28 to 46.36 N in back-stroke. Also, the ratio of Fr(a.d.) to the passive drag Fr(a.d.) as determined for the analogical velocity in a tugging condition (in standard body position-front gliding) shows considerable individual variations. In the female swimmers variations in Fr(a.d.)/Fr(p.d.) ranged from 145.17 to 59.94% in front-crawl, from 192.39 to 85.57% in dolphin, from 298.03 to 124.50% in breaststroke, and from 162.87 to 85.61% in back-stroke. In the male swimmers variations in Fr(a.d.)/Fr(p.d.) ranged from 162.24 to 62.39% in front-crawl, from 191.70 to 70.38% in dolphin, from 295.57 to 102.83% in breaststroke, and from 198.82 to 74.48% in back-stroke. The main reason for such variations is found in the individual features of swimming technique and can be quantitatively estimated with the hydrodynamic force coefficient, which thus provides an adequate index of technique. PMID:1564064

  10. 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.

  11. Diffusion Coefficients in White Dwarfs

    NASA Astrophysics Data System (ADS)

    Saumon, D.; Starrett, C. E.; Daligault, J.

    2015-06-01

    Models of diffusion in white dwarfs universally rely on the coefficients calculated by Paquette et al. (1986). We present new calculations of diffusion coefficients based on an advanced microscopic theory of dense plasmas and a numerical simulation approach that intrinsically accounts for multiple collisions. Our method is validated against a state-of-the-art method and we present results for the diffusion of carbon ions in a helium plasma.

  12. 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.

  13. Activity and Activity Coefficient of Iron Oxides in the Liquid FeO-Fe2O3-CaO-SiO2 Slag Systems at Intermediate Oxygen Partial Pressures

    NASA Astrophysics Data System (ADS)

    Henao, Hector M.; Itagaki, Kimio

    2007-10-01

    At present, there is a scarcity of data on the activities of iron oxides in the FeO-Fe2O3-CaO-SiO2 slag system at intermediate oxygen partial pressures and temperatures relevant to sulfide smelting and nonferrous metallurgy. The present study provides relevant data at temperatures between 1573 and 1673 K and partial pressures of oxygen between 10-9 and 10-4 atm. The experiments were carried out by equilibrating the slag in a CO-CO2 gas mixture in a platinum crucible, after which the phases of all the experimental samples, including the platinum foil, were analyzed by electron probe microanalysis (EPMA). Where only liquid phase or liquid phase and tridymite (SiO2) were observed, wet chemical analysis was used to determine the ratio of (mass pct Fe2+)/(mass pct Fe3+). Activity and activity coefficients for FeO (liquid) and FeO1.33 (solid) were calculated. Tendencies of the effect of the (CaO/SiO2) ratio, temperature, and oxygen partial pressure on these thermochemical quantities are discussed in this article.

  14. Understanding Iron-based catalysts with efficient Oxygen reduction activity from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Hafiz, Hasnain; Barbiellini, B.; Jia, Q.; Tylus, U.; Strickland, K.; Bansil, A.; Mukerjee, S.

    2015-03-01

    Catalysts based on Fe/N/C clusters can support the oxygen-reduction reaction (ORR) without the use of expensive metals such as platinum. These systems can also prevent some poisonous species to block the active sites from the reactant. We have performed spin-polarized calculations on various Fe/N/C fragments using the Vienna Ab initio Simulation Package (VASP) code. Some results are compared to similar calculations obtained with the Gaussian code. We investigate the partial density of states (PDOS) of the 3d orbitals near the Fermi level and calculate the binding energies of several ligands. Correlations of the binding energies with the 3d electronic PDOS's are used to propose electronic descriptors of the ORR associated with the 3d states of Fe. We also suggest a structural model for the most active site with a ferrous ion (Fe2+) in the high spin state or the so-called Doublet 3 (D3).

  15. 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.

  16. The calculation of surface orbital energies for specific types of active sites on dispersed metal catalysts

    SciTech Connect

    Augustine, R.L.; Lahanas, K.M.; Cole, F.

    1992-11-01

    An angular overlap calculation has been used to determine the s, p, and d orbital energy levels of the different types of surface sites present on dispersed metal catalysts. These data can permit a Frontier Molecular Orbital treatment of specific site activities as long as the surface orbital availability for overlap with adsorbed substrates is considered along with its energy value and symmetry.

  17. The calculation of surface orbital energies for specific types of active sites on dispersed metal catalysts

    SciTech Connect

    Augustine, R.L.; Lahanas, K.M.; Cole, F.

    1992-01-01

    An angular overlap calculation has been used to determine the s, p, and d orbital energy levels of the different types of surface sites present on dispersed metal catalysts. These data can permit a Frontier Molecular Orbital treatment of specific site activities as long as the surface orbital availability for overlap with adsorbed substrates is considered along with its energy value and symmetry.

  18. Neutron Unfolding Code System for Calculating Neutron Flux Spectra from Activation Data of Dosimeter Foils.

    1982-04-30

    Version 00 As a part of the measurement and analysis plan for the Dosimetry Experiment at the "JOYO" experimental fast reactor, neutron flux spectral analysis is performed using the NEUPAC (Neutron Unfolding Code Package) code system. NEUPAC calculates the neutron flux spectra and other integral quantities from the activation data of the dosimeter foils.

  19. Office Occupations--Clerical--Calculators. Kit No. 75. Instructor's Manual [and] Student Learning Activity Guide.

    ERIC Educational Resources Information Center

    Stewart, Ada

    An instructor's manual and student activity guide on the clerical use of calculators are provided in this set of prevocational education materials which focuses on the vocational area of office occupations. (This set of materials is one of ninety-two prevocational education sets arranged around a cluster of seven vocational offerings: agriculture,…

  20. 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…

  1. Long-lived activation products in TRIGA Mark II research reactor concrete shield: calculation and experiment

    NASA Astrophysics Data System (ADS)

    Žagar, Tomaž; Božič, Matjaž; Ravnik, Matjaž

    2004-12-01

    In this paper, a process of long-lived activity determination in research reactor concrete shielding is presented. The described process is a combination of experiment and calculations. Samples of original heavy reactor concrete containing mineral barite were irradiated inside the reactor shielding to measure its long-lived induced radioactivity. The most active long-lived (γ emitting) radioactive nuclides in the concrete were found to be 133Ba, 60Co and 152Eu. Neutron flux, activation rates and concrete activity were calculated for actual shield geometry for different irradiation and cooling times using TORT and ORIGEN codes. Experimental results of flux and activity measurements showed good agreement with the results of calculations. Volume of activated concrete waste after reactor decommissioning was estimated for particular case of Jožef Stefan Institute TRIGA reactor. It was observed that the clearance levels of some important long-lived isotopes typical for barite concrete (e.g. 133Ba, 41Ca) are not included in the IAEA and EU basic safety standards.

  2. 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.

  3. Comparison of Fixed versus Calculated Activity of Radioiodine for the Treatment of Graves Disease in Adults

    PubMed Central

    Dominguez, Paulette N.; Jimeno, Cecilia A.; Obaldo, Jerry M.; Ogbac, Ruben V.

    2016-01-01

    Background Radioactive iodine as a treatment modality has been shown in several studies to be a safe and effective therapy for Graves disease. However, there is still no uniformity regarding optimal dosing method. The aim of this study is to compare the efficacy of calculated and fixed dosing of radioiodine for the treatment of Graves disease. Methods A hundred twenty-two patients diagnosed with Graves disease were randomized to receive either fixed or calculated dose of radioiodine. Those randomized to fixed activity received either low fixed activity at 9.9 mCi for thyroid gland size <40 g or high fixed activity at 14.9 mCi for thyroid gland size 40 to 80 g, and those grouped to calculated activity received 160 µCi/g of thyroid tissue adjusted for 24 hours radioiodine uptake. Thyroid function tests (free thyroxine [T4] and thyroid stimulating hormone [TSH]) were monitored at 10, 16, and 24 weeks after radioactive iodine therapy. The primary outcome, treatment failure was defined as persistently elevated free T4 and low TSH. Results Of the 122 patients randomized, 56 in the fixed dose group and 56 in the calculated dose group completed the follow-up. At the end of 6 months, the percentage of treatment failure was 37.50% in the calculated dose group versus 19.64% in the fixed dose group with a relative risk of 0.53 (95% confidence interval, 0.28 to 0.98) favoring the fixed dose group. Conclusion Fixed dose radioiodine has a significantly lower incidence of persistent hyperthyroidism at 6 months post-radioactive therapy. PMID:26996425

  4. Reference Material for Seebeck Coefficients

    NASA Astrophysics Data System (ADS)

    Edler, F.; Lenz, E.; Haupt, S.

    2015-03-01

    This paper describes a measurement method and a measuring system to determine absolute Seebeck coefficients of thermoelectric bulk materials with the aim of establishing reference materials for Seebeck coefficients. Reference materials with known thermoelectric properties are essential to allow a reliable benchmarking of different thermoelectric materials for application in thermoelectric generators to convert thermal into electrical energy or vice versa. A temperature gradient (1 to 8) K is induced across the sample, and the resulting voltage is measured by using two differential Au/Pt thermocouples. On the basis of the known absolute Seebeck coefficients of Au and Pt, the unknown Seebeck coefficient of the sample is calculated. The measurements are performed in inert atmospheres and at low pressure (30 to 60) mbar in the temperature range between 300 K and 860 K. The measurement results of the Seebeck coefficients of metallic and semiconducting samples are presented. Achievable relative measurement uncertainties of the Seebeck coefficient are on the order of a few percent.

  5. 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.

  6. 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. PMID:27460608

  7. Role of solvent permittivity in estimation of electrolyte activity coefficients for systems with ion pairing on the basis of the mean spherical approximation. Technical report

    SciTech Connect

    Tikanen, A.C.; Fawcett, R.R.

    1996-10-01

    Mean ionic activity coefficient for aqueous solutions of CdCl2, CuCl2, MgCl2, Na2SO4 and CdSO4, systems for which dielectric relaxation data have recently been obtained, can be estimated accurately on the basis of a modified version of the mean spherical approximation (MSA) for electrolyte solutions with consideration of ion pairing. The modification makes use of the actual solution permittivity rather than the permittivity of the pure solvent. Reasonable ion pairing association constants, Kas, have been determined by fitting the theoretically determined mean ionic activity coefficients to experimentally measured values in the range of concentration for which the dielectric permittivity data exist using one additional adjustable parameter, namely, the restricted diameter for all species involved.

  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. Application of the Activity-Based Costing Method for Unit-Cost Calculation in a Hospital

    PubMed Central

    Javid, Mahdi; Hadian, Mohammad; Ghaderi, Hossein; Ghaffari, Shahram; Salehi, Masoud

    2016-01-01

    Background: Choosing an appropriate accounting system for hospital has always been a challenge for hospital managers. Traditional cost system (TCS) causes cost distortions in hospital. Activity-based costing (ABC) method is a new and more effective cost system. Objective: This study aimed to compare ABC with TCS method in calculating the unit cost of medical services and to assess its applicability in Kashani Hospital, Shahrekord City, Iran. Methods: This cross-sectional study was performed on accounting data of Kashani Hospital in 2013. Data on accounting reports of 2012 and other relevant sources at the end of 2012 were included. To apply ABC method, the hospital was divided into several cost centers and five cost categories were defined: wage, equipment, space, material, and overhead costs. Then activity centers were defined. ABC method was performed into two phases. First, the total costs of cost centers were assigned to activities by using related cost factors. Then the costs of activities were divided to cost objects by using cost drivers. After determining the cost of objects, the cost price of medical services was calculated and compared with those obtained from TCS. Results: The Kashani Hospital had 81 physicians, 306 nurses, and 328 beds with the mean occupancy rate of 67.4% during 2012. Unit cost of medical services, cost price of occupancy bed per day, and cost per outpatient service were calculated. The total unit costs by ABC and TCS were respectively 187.95 and 137.70 USD, showing 50.34 USD more unit cost by ABC method. ABC method represented more accurate information on the major cost components. Conclusion: By utilizing ABC, hospital managers have a valuable accounting system that provides a true insight into the organizational costs of their department. PMID:26234974

  10. 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.

  11. 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

    2015-05-01

    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.

  12. Ion-transfer voltammetry of local anesthetics at an organic solvent/water interface and pharmacological activity vs. ion partition coefficient relationship.

    PubMed

    Kubota, Y; Katano, H; Senda, M

    2001-01-01

    The ion-transfer reaction of local anesthetics at an organic solvent/water interface has been studied using cyclic voltammetry (CV) with a stationary nitrobenzene (NB)/water (W) interface. Procaine and seven other local anesthetics gave reversible or quasi-reversible voltammograms at the NB/W interface in the pH range between 0.9 and 9.6. These drugs are present in aqueous solution in either neutral or ionic form, or both forms. The half-wave potential, as determined by the midpoint potential in CV, vs. pH curves, were determined and analyzed to determine the partition coefficients of both neutral and ionic forms of the drugs between NB and W. The partition coefficients of the ionic forms were derived from their formal potential of transfer at an NB/W interface. The dissociation constants of ionic forms of the drugs in NB were also deduced. A high correlation between the pharmacological activity and the partition coefficient of the ionic form of amide-linked local anesthetics has been shown.

  13. 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.

  14. 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.

  15. Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry

    SciTech Connect

    Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J.; Robb, Michael A.; Worth, Graham A.; Blancafort, Lluis

    2008-03-28

    A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments.

  16. 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.

  17. 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.

  18. Trace element partition coefficient in ionic crystals.

    PubMed

    Nagasawa, H

    1966-05-01

    Partition coefficient monovalent trace ions between liquids and either solid NaNO(2) or KCl were determined. The isotropic elastic model of ionic crystals was used for calculating the energy change caused by the ionic substitutions. The observed values of partition coefficients in KCl good agreement with calculate values.

  19. 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

  20. ERRORS IN APPLYING LOW IONIC-STRENGTH ACTIVITY COEFFICIENT ALGORITHMS TO HIGHER IONIC-STRENGTH AQUATIC MEDIA

    EPA Science Inventory

    The toxicological and regulatory communities are currently exploring the use of the free-ion-activity (FIA) model both alone and in conjunction with the biotic ligand model (BLM) as a means of reducing uncertainties in current methods for assessing metals bioavailability from aqu...

  1. 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...

  2. Comparison of measured and calculated concrete and rebar specific activity during decommissioning of the Dalhousie SLOWPOKE-2 reactor.

    PubMed

    Smith, Philip G; Everall, Dave; Ariani, Imelda; Tsang, Kwok

    2013-07-01

    Following the defuelling and dismantling of the Dalhousie University SLOWPOKE-2 Reactor (DUSR) in 2011, the reactor pool concrete and rebar were sampled to support the unconditional free release of the material such that the facility could be classified for unrestricted use. A detailed MCNP5 model of the critical core assembly was simulated to calculate the thermal, intermediate and fast neutron flux profile below the reactor pool floor. The neutron fluxes were used to calculate the specific activity of significant radionuclides in the concrete and rebar. The calculated specific activity and consequently the calculated neutron fluxes were validated at a number of sample locations. The calculated concrete and rebar specific activity were found to be in good agreement with the measured specific activity at the sample locations. The unrestricted use of the facility was granted through the approval of the licence to abandon the facility in August 2011.

  3. Comparison of measured and calculated concrete and rebar specific activity during decommissioning of the Dalhousie SLOWPOKE-2 reactor.

    PubMed

    Smith, Philip G; Everall, Dave; Ariani, Imelda; Tsang, Kwok

    2013-07-01

    Following the defuelling and dismantling of the Dalhousie University SLOWPOKE-2 Reactor (DUSR) in 2011, the reactor pool concrete and rebar were sampled to support the unconditional free release of the material such that the facility could be classified for unrestricted use. A detailed MCNP5 model of the critical core assembly was simulated to calculate the thermal, intermediate and fast neutron flux profile below the reactor pool floor. The neutron fluxes were used to calculate the specific activity of significant radionuclides in the concrete and rebar. The calculated specific activity and consequently the calculated neutron fluxes were validated at a number of sample locations. The calculated concrete and rebar specific activity were found to be in good agreement with the measured specific activity at the sample locations. The unrestricted use of the facility was granted through the approval of the licence to abandon the facility in August 2011. PMID:23658212

  4. Diffusion coefficients and activation energies for Zn diffusion into undoped and S-doped InP

    NASA Astrophysics Data System (ADS)

    Marek, H. S.; Serreze, H. B.

    1987-12-01

    We present results of open tube Zn diffusion into undoped and S-doped n-type InP over the temperature range 550-675 °C. The process yields reproducible results which are consistent with an interstitial-substitutional diffusion model. For the undoped samples, an activation energy of 1.52 eV and a diffusion constant of 4.9×10-2 cm2/s are obtained. For heavily S-doped samples, values of 2.34 eV and 1.4×103 cm2/s, respectively, result. The difference in activation energy which is comparable to the Fermi level difference in the two substrate types is consistent with the different diffusion mechanisms which occur in these two types of InP.

  5. The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations.

    PubMed

    Vincze, Julianna; Valiskó, Mónika; Boda, Dezso

    2010-10-21

    We propose a simple model to explain the nonmonotonic concentration dependence of the mean activity coefficient of simple electrolytes without using any adjustable parameters. The primitive model of electrolytes is used to describe the interaction between ions computed by the adaptive grand canonical Monte Carlo method. For the dielectric constant of the electrolyte, we use experimental concentration dependent values. This is included through a solvation term in our treatment to describe the interaction between ions and water that changes as the dielectric constant changes with concentration. This term is computed by a Born-treatment fitted to experimental hydration energies. Our results for LiCl, NaCl, KCl, CsCl, NaBr, NaI, MgCl(2), CaCl(2), SrCl(2), and BaCl(2) demonstrate that the principal reason of the nonmonotonic behavior of the activity coefficient is a balance between the solvation and ion-ion correlation terms. This conclusion differs from previous studies that assumed that it is the balance of hard sphere repulsion and electrostatic attraction that produces the nonmonotonic behavior. Our results indicate that the earlier assumption that solvation can be taken into account by a larger, "solvated" ionic radius should be reconsidered. To explain second order effects (such as dependence on ionic size), we conclude that explicit water models are needed.

  6. Yield Coefficient for Surface Penning Ionization

    NASA Astrophysics Data System (ADS)

    Rutherford, G. H.; Asbury, M. J.; Davis, R. A.; Ingram, L. A.; Shepard, G. G.; Zich, R.

    2000-06-01

    Surface Penning Ionization (SPI) occurs when a metastable atom strikes a surface. The yield coefficient γ is defined as the probability of electron ejection per collision with the surface. Knowledge of γ is important in modeling rare gas discharges, in which Penning ionization is an important source of charged particles, especially at the confining surfaces, which may be some distance from the active discharge. We present experimental data and Monte Carlo calculations to extract the yield coefficient for helium metastable atoms on chemically-cleaned copper. The experiment involves measuring the ejected electron current from a pair of fine copper meshes placed in the flowtube of a flowing afterglow apparatus. The downstream mesh is closely spaced and destroys all metastable atoms that reach it. The fraction of metastables surviving the upstream mesh is used in conjunction with Monte Carlo simulations, which give the average number of metastable/mesh collision, to yield a robust value of γ.

  7. Illustration of high-active Ag2CrO4 photocatalyst from the first-principle calculation of electronic structures and carrier effective mass

    NASA Astrophysics Data System (ADS)

    Zhang, Jinfeng; Yu, Weilai; Liu, Jianjun; Liu, Baoshun

    2015-12-01

    Although Ag2CrO4 has been frequently studied as a highly active photocatalytic material under visible light irradiation in recent years, we are still less-known on its detailed mechanism. Also, it is difficult to illustrate this issue just from the experimental discussion. Contrarily, theoretical investigation can deepen our understanding on its photocatalytic mechanism from the electronic level. In this work, the crystal structures, band structures, density of states, and chemical bonding for Ag2CrO4 were studied by the first-principles calculation based on the density functional theory. The calculation results indicate that Ag2CrO4 has an indirect band gap of ca. 1.42 eV, a deep position of valence band edge and a strong optical absorption coefficient, implying that Ag2CrO4 has strong oxidation ability and high photocatalytic activity for decomposing organic pollutant under visible light irradiation. Moreover, our calculation also indicates that Ag2CrO4 has small effective mass of electrons and holes, and great effective mass difference between hole and electron, which can respectively facilitate the migration and separation of electrons and holes, and finally improve the photocatalytic performance.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Temperature coefficients of reactivity for the SRS Mark 22 assembly

    SciTech Connect

    George, D.L.; Frost, R.L. )

    1992-01-01

    The nuclear reactors at the Savannah River Site (SRS) are unique in design and operation. In contrast to commercial power reactors, the SRS reactors were designed for isotope production rather than power generation. The SRS reactors are cooled and moderated by heavy water at near-atmospheric pressure, and the fuel assemblies consist of concentric annualar tubes rather than the solid pins typically found in power reactors. These and other factors make the neutronic behavior of SRS reactors unique. Temperature coefficients of reactivity are a measure of the change in core reactivity resulting from a change in the temperature of the reactor components. These coefficients are used in safety analyses and for prediction of reactivity changes with control rod moves during reactor operations. This paper presents the results of an investigation of temperature coefficients for the Mark 22 assembly currently charged to the K Reactor. The Mark 22 assembly is the tritium-producing assembly currently in use at SRS. This assembly contains two concentric fuel tubes of enriched uranium-aluminum alloy located between two concentric target tubes of lithium-aluminum alloy. There are three active coolant channels (cooling both sides of each fuel tube) and two low-flow dead spaces at the center and outside of the assembly. Heavy water flows down the three coolant channels in the Mark 22 assemblies and then jets out into the moderator space (the heavy water region bewteen assemblies). Six regional temperature coefficients are calculated at SRS: fuel, target, coolant, dead space, moderator upflow, and moderator downflow. The first four coefficients correspond to regions of the assembly and are calculated using the GLASS infinite lattice transport code. The two moderator coefficients correspond to reactor core regions and are calculated using the GRIMHX three-dimensional finite lattice diffusion theory code. Assembly coefficients calculated by GLASS have been experimentally verified.

  15. Analysis of internal conversion coefficients

    PubMed

    Coursol; Gorozhankin; Yakushev; Briancon; Vylov

    2000-03-01

    An extensive database has been assembled that contains the three most widely used sets of calculated internal conversion coefficients (ICC): [Hager R.S., Seltzer E.C., 1968. Internal conversion tables. K-, L-, M-shell Conversion coefficients for Z = 30 to Z = 103, Nucl. Data Tables A4, 1-237; Band I.M., Trzhaskovskaya M.B., 1978. Tables of gamma-ray internal conversion coefficients for the K-, L- and M-shells, 10 < or = Z < or = 104, Special Report of Leningrad Nuclear Physics Institute; Rosel F., Fries H.M., Alder K., Pauli H.C., 1978. Internal conversion coefficients for all atomic shells, At. Data Nucl. Data Tables 21, 91-289] and also includes new Dirac Fock calculations [Band I.M. and Trzhaskovskaya M.B., 1993. Internal conversion coefficients for low-energy nuclear transitions, At. Data Nucl. Data Tables 55, 43-61]. This database is linked to a computer program to plot ICCs and their combinations (sums and ratios) as a function of Z and energy, as well as relative deviations of ICC or their combinations for any pair of tabulated data. Examples of these analyses are presented for the K-shell and total ICCs of the gamma-ray standards [Hansen H.H., 1985. Evaluation of K-shell and total internal conversion coefficients for some selected nuclear transitions, Eur. Appl. Res. Rept. Nucl. Sci. Tech. 11.6 (4) 777-816] and for the K-shell and total ICCs of high multipolarity transitions (total, K-, L-, M-shells of E3 and M3 and K-shell of M4). Experimental data sets are also compared with the theoretical values of these specific calculations. PMID:10724406

  16. Programmable electronic calculator in underground corrosion related activity. Part 5 (Conclusion)

    SciTech Connect

    Siefert, R.L.

    1980-10-01

    The program presented is designed to calculate and store network constants in the HewLett-Packard 97 and 67 calculators preliminary to performing the cathodic-protection interference calculations discussed in Part 4. Field data recorded on a special data sheet are entered directly into the program. The program then calculates the network constants and loads the essential data into the proper storage registers.

  17. 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.

  18. 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.

  19. Calculation of utmost parameters of active vision system based on nonscanning thermal imager

    NASA Astrophysics Data System (ADS)

    Sviridov, A. N.

    2003-09-01

    An active vision system (AVS) based on a non scanning thermal imager (TI) and CO2 - quantum amplifier of the image is offered. AVS mathematical model within which investigation of utmost signal / noise values and other system parameters depending on the distances to the scene - the area of observation (AO), an illumination impulse energy (W), an amplification factor (K) of a quantum amplifier, objective lens characteristics, spectral band width of a cooled filter of the thermal imager as well as object and scene characteristics is developed. Calculations were carried out for the following possible operating modes of a discussed vision system: - an active mode of a thermal imager with a cooled wideband filter; an active mode of a thermal imager with a cooled narrowband filter; - passive mode (W = 0, K = 1) of a thermal imager with a cooled wideband filter. As a result of carried out researches the opportunity and expediency of designing AVS, having a nonscanning thermal imager, impulse CO2 - quantum image amplifier and impulse CO2 - illumination laser are shown. It is shown that AVS have advantages over thermal imaging at observation of objects, temperature and reflection factors of which differ slightly from similar parameters of the scene. AVS depending on the W-K product can detect at a distance of up to 3000..5000m practically any local changes (you are interested in ) of a reflection factor. AVS not replacing the thermal imaging allow to receive additional information about observation objects. The images obtained with the help of AVS are more natural and more easy identified than thermal images received at the expense of the object own radiation. For quantitative determination of utmost values of AVS sensitivity it is offered to introduce a new parameter - NERD - 'radiation nose equivalent reflection factors difference'. IR active vision systems of vision, as well as a human vision and vision systems in the near IR - range on the basis image intensifiers

  20. Groundwater Flow and Transport Calculations Supporting the Immobilized Low-Activity Waste Disposal Facility Performance Assessment

    SciTech Connect

    Bergeron, Marcel P.; Wurstner, Signe K.

    2000-12-04

    This report summarizes the Hanford Site-Wide Groundwater Model and its application to the Immobilized Low-Activity Waste (ILAW) Disposal Facility Performance Assessment (PA). The site-wide model and supporting local-scale models are used to evaluate impacts from the transport of contaminants at a hypothetical well 100 m downgradient of the disposal facilities and to evaluate regional flow conditions and transport from the ILAW disposal facilities to the Columbia River. These models were used to well-intercept factors (WIFs) or dilution factors from a given areal flux of a hypothetical contaminant released to the unconfined aquifer from the ILAW disposal facilities for two waste-disposal options: 1) a remote-handled trench concept and 2) a concrete-vault concept. The WIF is defined as the ratio of the concentration at a well location in the aquifer to the concentration of infiltrating water entering the aquifer. These WIFs are being used in conjunction with calculations of released contaminant fluxes through the vadose zone to estimate potential impacts from radiological and hazardous chemical contaminants within the ILAW disposal facility at compliance points.

  1. 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

  2. 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).

  3. 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.

  4. 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.

  5. Transport coefficients of heavy baryons

    NASA Astrophysics Data System (ADS)

    Tolos, Laura; Torres-Rincon, Juan M.; Das, Santosh K.

    2016-08-01

    We compute the transport coefficients (drag and momentum diffusion) of the low-lying heavy baryons Λc and Λb in a medium of light mesons formed at the later stages of high-energy heavy-ion collisions. We employ the Fokker-Planck approach to obtain the transport coefficients from unitarized baryon-meson interactions based on effective field theories that respect chiral and heavy-quark symmetries. We provide the transport coefficients as a function of temperature and heavy-baryon momentum, and analyze the applicability of certain nonrelativistic estimates. Moreover we compare our outcome for the spatial diffusion coefficient to the one coming from the solution of the Boltzmann-Uehling-Uhlenbeck transport equation, and we find a very good agreement between both calculations. The transport coefficients for Λc and Λb in a thermal bath will be used in a subsequent publication as input in a Langevin evolution code for the generation and propagation of heavy particles in heavy-ion collisions at LHC and RHIC energies.

  6. 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.

  7. 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.

  8. 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. PMID:27544089

  9. Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

    NASA Astrophysics Data System (ADS)

    Moreira, Rafael Y. O.; Brasil, Davi S. B.; Alves, Cláudio N.; Guilhon, Giselle M. S. P.; Santos, Lourivaldo S.; Arruda, Mara S. P.; Müller, Adolfo H.; Barbosa, Patrícia S.; Abreu, Alcicley S.; Silva, Edilene O.; Rumjanek, Victor M.; Souza, Jaime, Jr.; da Silva, Albérico B. F.; Santos, Regina H. De A.

    Julocrotine, N-(2,6-dioxo-1-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data.0

  10. 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.

  11. Calculation of an interaction index between extractive activity and groundwater resources

    NASA Astrophysics Data System (ADS)

    Collier, Louise; Hallet, Vincent; Barthélemy, Johan; Moriamé, Marie; Cartletti, Timotéo

    2015-04-01

    There are two underground resources intensively exploited in Wallonia (the southern Region of Belgium): groundwater and rock. Groundwater production rate is about 380*106 cubic meter per year from which 80 % is used for drinking water (SPW-DGO3, 2014). Annual rock extraction is about 73*106 tons per year and 80.6% of the materials are carbonate rocks (Collier and Hallet, 2013) corresponding to the most important aquifer formations. Given the high population density and environmental pressures, lateral quarry extensions are limited and the only solution for the operators is to excavate deeper. In this context, the aquifer level of the exploited formation is often reached and dewatering systems have to be installed to depress the water table below the quarry pit bottom. This affects the regional hydrogeology and, in some cases, the productivity of the water catchments is threatened. Using simple geological and hydrogeological parameters, an interaction index was developed to assess the interaction between extractive activity and groundwater resources and, in consequence, to define how far the feasibility study should go into detailed hydrogeological investigations. The interaction index is based on the equation used in the assessment of natural hazards (Dauphiné, 2003), which gives: Interaction = F (Quarry, Aquifer). The interaction is the risk, which is equal to a function where the hazard is defined from parameters corresponding to the quarry and vulnerability from parameters related to groundwater resources. Six parameters have been determined. The parameters chosen to represent the hazard of a quarry are: the geological, the hydrogeological and the piezometric contexts. The parameters chosen to represent the vulnerability of the water resources are: the relative position between the quarry and the water catchment (well, spring, gallery, etc.) sites, the productivity of the catchment and the quality of the groundwater. Each parameter was classified into four

  12. [Correlations between the coefficient of variation of RR intervals and sympathetic nerve activity following superior tilting in normotensive subjects and in patients with essential hypertension].

    PubMed

    Shimazaki, M; Kikuchi, K; Yamaji, I; Kobayakawa, H; Yamamoto, M; Kudo, C; Wada, A; Mukai, H; Iimura, O

    1991-01-01

    The relationship between changes in sympathetic nerve activity and those in parasympathetic tone with a change in position was investigated in patients with essential hypertension using the coefficient of variation of RR intervals on electrocardiograms (CVRR). Mean arterial pressure (MAP), heart rate (HR), plasma noradrenaline concentration (pNA) and CVRR were measured in a supine position at rest and 20 min after having the head tilted 60 degrees superiorly in 10 normotensives (NT: 51.9 +/- 3.0 yrs) and 7 essential hypertensive patients (EHT: 51.0 +/- 2.8 yrs). After changing the position, CVRR decreased significantly in the NT, but not in the EHT; whereas, significant increases of both HR and pNA without significant changes in MAP were shown in both groups. A significant negative correlation between percentage changes in CVRR (% delta CVRR) and pNA (% delta pNA) were observed in the NT, but not in the EHT. However, there was no relationship of % delta CVRR to % delta MAP or to % delta HR in either group. It was suggested from the changes in CVRR that suppression of the parasympathetic tone, which occurs in the NT group corresponding to sympathetic augmentation to present a decrease in blood pressure with a change in position, may be impaired in the EHT group.

  13. 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.

  14. 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. PMID:26378689

  15. 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.

  16. New limb-darkening coefficients for Phoenix/1d model atmospheres. II. Calculations for 5000 K ≤ Teff ≤ 10 000 K Kepler, CoRot, Spitzer, uvby, UBVRIJHK, Sloan, and 2MASS photometric systems

    NASA Astrophysics Data System (ADS)

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

    2013-04-01

    Aims: We present an extension of our investigations on limb-darkening coefficients computed with spherical symmetrical Phoenix models. The models investigated in this paper cover the range 5000 K ≤ Teff ≤ 10 000 K and complete our previous studies of low effective temperatures computed with the same code. Methods: The limb-darkening coefficients are computed for the transmission curves of the Kepler, CoRoT, and Spitzer space missions and the Strömgren, Johnson-Cousins, Sloan, and 2MASS passbands. These computations were performed by adopting the least-squares method. Results: We have used six laws to describe the specific intensity distribution: linear, quadratic, square root, logarithmic, exponential, and a general law with four terms. The computations are presented for the solar chemical composition and cover the range 3.0 ≤ log g ≤ 5.5. The adopted microturbulent velocity and the mixing-length parameter are 2.0 km s-1 and 2.0. Tables 2-25 are available in electronic form 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/552/A16

  17. Methods of Calculating Unit Activity and Output Costs in French Universities. Technical Report. Programme on Institutional Management in Higher Education.

    ERIC Educational Resources Information Center

    Babeau, Andre; And Others

    Proposals for calculating unit costs are advocated that are based on a body of methods common to the member universities. Production inputs and cost components in French universities are studied in terms of resources at the disposal of the university, and staffing, capital, operating, and transfer costs. Identification of activities and…

  18. LCS/CINDER`90 accelerator tunnel activation calculations for the APT 1700-MeV accelerator tunnel

    SciTech Connect

    Court, J.D.; Snow, E.C.; Wilson, W.B.; Pitcher, E.R.

    1998-09-01

    Calculations have been done to determine the amount of activation in the linac components and tunnel air for the Accelerator Production of Tritium 1700-MeV superconducting linac. Proton transport is accomplished through the use of the LAHET Code System. Particle production and depletion from proton and high-energy neutron reactions, calculated in LAHET, as well as low-energy neutron fluxes calculated by MCNP, are passed to the radionuclide production code CINDER`90 to determine the source terms at various times after irradiation. The upper limit on total air activation based on conservative assumptions, for the entire tunnel air volume, was found to be 4.77 Ci after a nine-month irradiation. This is reduced to 0.09 Ci after a 10-hour cooling off period. The total activation for the full 1-km of beamline components was found to be less than 4 kCi, with the half-lives of the highest contributors ranging from 12 years to 2 minutes. This beamline component activation calculation was done for an irradiation time of 40 years, which is the anticipated lifetime of the superconducting linac.

  19. 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.

  20. Evaluation of time-resolved multi-distance methods to retrieve absorption and reduced scattering coefficients of adult heads in vivo: Optical parameters dependences on geometrical structures of the models used to calculate reflectance

    NASA Astrophysics Data System (ADS)

    Tanifuji, T.

    2016-03-01

    Time-resolved multi-distance measurements are studied to retrieve absorption and reduced scattering coefficients of adult heads, which have enough depth sensitivity to determine the optical parameters in superficial tissues and brain separately. Measurements were performed by putting the injection and collection fibers on the left semi-sphere of the forehead, with the injection fiber placed toward the temporal region, and by moving the collection fiber between 10 and 60 mm from the central sulcus. It became clear that optical parameters of the forehead at all collection fibers were reasonably determined by selecting the appropriate visibility length of the geometrical head models, which is related to head surface curvature at each position.

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

    PubMed

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

    2011-01-20

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

  2. Widely available active sites on Ni2P for electrochemical hydrogen evolution--insights from first principles calculations.

    PubMed

    Hansen, Martin H; Stern, Lucas-Alexandre; Feng, Ligang; Rossmeisl, Jan; Hu, Xile

    2015-04-28

    We present insights into the mechanism and the active site for hydrogen evolution on nickel phosphide (Ni2P). Ni2P was recently discovered to be a very active non-precious hydrogen evolution catalyst. Current literature attributes the activity of Ni2P to a particular site on the (0001) facet. In the present study, using Density Functional Theory (DFT) calculations, we show that several widely available low index crystal facets on Ni2P have better properties for a high catalytic activity. DFT calculations were used to identify moderately bonding nickel bridge sites and nickel hollow sites for hydrogen adsorption and to calculate barriers for the Tafel pathway. The investigated surfaces in this study were the (101̅0), (1̅1̅20), (112̅0), (112̅1) and (0001) facets of the hexagonal Ni2P crystal. In addition to the DFT results, we present experiments on Ni2P nanowires growing along the 〈0001〉 direction, which are shown as efficient hydrogen evolution catalysts. The experimental results add these nanowires to a variety of different morphologies of Ni2P, which are all active for HER. PMID:25812670

  3. Coupled-cluster with active space selected higher amplitudes: performance of seminatural orbitals for ground and excited state calculations.

    PubMed

    Köhn, Andreas; Olsen, Jeppe

    2006-11-01

    The active space approach for coupled-cluster models is generalized using the general active space concept and implemented in a string-based general coupled-cluster code. Particular attention is devoted to the choice of orbitals on which the subspace division is based. Seminatural orbitals are proposed for that purpose. These orbitals are obtained by diagonalizing only the hole-hole and particle-particle block of the one-electron density of a lower-order method. The seminatural orbitals are shown to be a good replacement for complete active space self-consistent field orbitals and avoid the ambiguities with respect to the reference determinant introduced by the latter orbitals. The seminatural orbitals also perform well in excited state calculations, including excited states with strong double excitation contributions, which usually are difficult to describe with standard coupled-cluster methods. A set of vertical excitation energies is obtained and benchmarked against full configuration interaction calculations, and alternative hierarchies of active space coupled-cluster models are proposed. As a simple application the spectroscopic constants of the C(2) B (1)Delta(g) and B(') (1)Sigma(g) (+) states are calculated using active space coupled-cluster methods and basis sets up to quadruple-zeta quality in connection with extrapolation and additivity schemes. PMID:17100432

  4. Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations

    NASA Astrophysics Data System (ADS)

    Köhn, Andreas; Olsen, Jeppe

    2006-11-01

    The active space approach for coupled-cluster models is generalized using the general active space concept and implemented in a string-based general coupled-cluster code. Particular attention is devoted to the choice of orbitals on which the subspace division is based. Seminatural orbitals are proposed for that purpose. These orbitals are obtained by diagonalizing only the hole-hole and particle-particle block of the one-electron density of a lower-order method. The seminatural orbitals are shown to be a good replacement for complete active space self-consistent field orbitals and avoid the ambiguities with respect to the reference determinant introduced by the latter orbitals. The seminatural orbitals also perform well in excited state calculations, including excited states with strong double excitation contributions, which usually are difficult to describe with standard coupled-cluster methods. A set of vertical excitation energies is obtained and benchmarked against full configuration interaction calculations, and alternative hierarchies of active space coupled-cluster models are proposed. As a simple application the spectroscopic constants of the C2 BΔg1 and B'Σg+1 states are calculated using active space coupled-cluster methods and basis sets up to quadruple-zeta quality in connection with extrapolation and additivity schemes.

  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

    2016-03-01

    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.

  6. 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.

  7. Calculating Transition Energy Barriers and Characterizing Activation States for Steps of Fusion.

    PubMed

    Ryham, Rolf J; Klotz, Thomas S; Yao, Lihan; Cohen, Fredric S

    2016-03-01

    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

  8. 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.

  9. Brownian friction coefficient of Kr/graphite.

    NASA Astrophysics Data System (ADS)

    Boutchko, R.

    1998-03-01

    Calculations of the Brownian friction coefficient of fluid Kr/graphite are described. The phonon frequencies and polarization vectors are calculated for a thick graphite slab using the Benedek-Onida bond charge model(G. Benedek and G. Onida, Phys. Rev. B 47), 16471 (1993). The fluctuating forces on the adatom from the substrate are expressed in terms of the graphite fluctuation spectrum. The friction coefficient is expressed in terms of a spectral density to be derived from the slab calculations. The relation of the results to diffusive processes in monolayer fluids(F. Y. Hansen, L. W. Bruch, and H. Taub, Phys. Rev. B 54), 14077 (1996). is discussed.

  10. Rate coefficients and reaction mechanism for the reaction of OH radicals with (E)-CF3CH═CHF, (Z)-CF3CH═CHF, (E)-CF3CF═CHF, and (Z)-CF3CF═CHF between 200 and 400 K: hybrid density functional theory and canonical variational transition state theory calculations.

    PubMed

    Balaganesh, M; Rajakumar, B

    2012-10-11

    The rate coefficients of ((E)-CF(3)CH═CHF, (Z)-CF(3)CH═CHF, (E)-CF(3)CF═CHF, and (Z)-CF(3)CF═CHF) + OH reactions were computed using M06-2X/6-31+G(d,p) theory in the temperature range of 200 and 400 K. The possible reaction mechanisms of the ((E)-CF(3)CH═CHF, (Z)-CF(3)CH═CHF, (E)-CF(3)CF═CHF, and (Z)-CF(3)CF═CHF) + OH reactions were examined. The rate coefficients for the addition and abstraction reactions were calculated using canonical variational transition state theory (CVT) and conventional transition state theory (CTST), respectively, and we concluded that abstraction reactions are negligible within the temperature range and addition reactions take the lead role. The small curvature tunnelling (SCT) was included in the computation of the rate coefficients. The temperature dependent rate expressions (in cm(3) molecule(-1) s(-1)) of the (E)-CF(3)CH═CHF, (Z)-CF(3)CH═CHF, (E)-CF(3)CF═CHF, and (Z)-CF(3)CF═CHF + OH reactions between 200 and 400 K are presented. The atmospheric lifetimes and global warming potentials (GWPs) of the test molecules were computed using the rate coefficients obtained in this study, and it is concluded that these molecules are very short-lived in the Earth's atmosphere with low GWPs.

  11. Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxin.

    PubMed

    Freindorf, Marek; Shao, Yihan; Kong, Jing; Furlani, Thomas R

    2008-03-01

    Combined QM/MM calculations of the active-site of cytochrome P450cam have been performed before and after the binding of P450cam to putidaredoxin. The calculations were carried out for both a 5-coordinated and a 6-coordinated active-site of cytochrome P450cam, with either a water molecule or a carbon monoxide molecule as a 6th distal ligand. An experimentally observed increase in the Fe-S stretching frequency that occurs after cytochrome P450cam binds to putidaredoxin, has been reproduced in our study. Experimentally observed changes in the Fe-C and C-O vibration frequencies that occur after binding of both proteins, have also been reproduced in our study. The computed increase of the Fe-S and Fe-C stretching frequencies is correlated with a corresponding decrease of the Fe-S and Fe-C interatomic distances. According to our calculations, for the active-site with carbon monoxide in the triplet electronic state, the binding process increases the spin densities on the iron and sulfur atoms, which changes the Fe-C and C-O stretching frequencies in opposite directions, in agreement with experimental data.

  12. Active medical implants and occupational safety--measurement and numerical calculation of interference voltage.

    PubMed

    Gustrau, F; Bahr, A; Goltz, S; Eggert, S

    2002-01-01

    Low frequency electric and magnetic fields may interfere with implanted cardiac pacemakers causing a life-threatening malfunction of the device. In order to assess the safety of workers in the vicinity of industrial electrical devices the interference voltage at the input port of a pacemaker is an important measure. In order to investigate the coupling of fields emanating from electrical devices a numerical method for the calculation of interference voltages is presented and applied to the investigation of homogeneous electric and magnetic fields in the frequency range from 50 Hz to 1 MHz. Implantation of the pacemaker in the right pectoral, left pectoral and abdominal area using a realistic model of the human body as well as different grounding conditions are considered. The numerical method is successfully validated by measurements and shows good agreement with results in the literature.

  13. 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.

  14. Unorthodox method of calculating the activation of groundwater by routine SSC (Superconducting Super Collider) operations

    SciTech Connect

    Cossairt, J.D.

    1987-04-01

    A novel method for estimating the groundwater activation in the environs of the SSC collider ring tunnel is developed. This method, based on the Moyer model, may provide a simpler approach to such estimates and also a check for existing methods. One such method is compared. (LSP)

  15. On computing Laplace's coefficients and their derivatives.

    NASA Astrophysics Data System (ADS)

    Gerasimov, I. A.; Vinnikov, E. L.

    The algorithm of computing Laplace's coefficients and their derivatives is proposed with application of recurrent relations. The A.G.M.-method is used for the calculation of values L0(0), L0(1). The FORTRAN-program corresponding to the algorithm is given. The precision control was provided with numerical integrating by Simpsons method. The behavior of Laplace's coefficients and their third derivatives whith varying indices K, n for fixed values of the α-parameter is presented graphically.

  16. Ionization coefficients in gas mixtures

    NASA Astrophysics Data System (ADS)

    Marić, D.; Šašić, O.; Jovanović, J.; Radmilović-Rađenović, M.; Petrović, Z. Lj.

    2007-03-01

    We have tested the application of the common E/N ( E—electric field, N—gas number density) or Wieland approximation [Van Brunt, R.J., 1987. Common parametrizations of electron transport, collision cross section, and dielectric strength data for binary gas mixtures. J. Appl. Phys. 61 (5), 1773-1787.] and the common mean energy (CME) combination of the data for pure gases to obtain ionization coefficients for mixtures. Test calculations were made for Ar-CH4, Ar-N2, He-Xe and CH4-N2 mixtures. Standard combination procedure gives poor results in general, due to the fact that the electron energy distribution is considerably different in mixtures and in individual gases at the same values of E/N. The CME method may be used for mixtures of gases with ionization coefficients that do not differ by more than two orders of magnitude which is better than any other technique that was proposed [Marić, D., Radmilović-Rađenović, M., Petrović, Z.Lj., 2005. On parametrization and mixture laws for electron ionization coefficients. Eur. Phys. J. D 35, 313-321.].

  17. Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.

    PubMed

    Li, Jilai; Ryde, Ulf

    2014-11-17

    There are three families of mononuclear molybdenum enzymes that catalyze oxygen atom transfer (OAT) reactions, named after a typical example from each family, viz., dimethyl sulfoxide reductase (DMSOR), sulfite oxidase (SO), and xanthine oxidase (XO). These families differ in the construction of their active sites, with two molybdopterin groups in the DMSOR family, two oxy groups in the SO family, and a sulfido group in the XO family. We have employed density functional theory calculations on cluster models of the active sites to understand the selection of molybdenum ligands in the three enzyme families. Our calculations show that the DMSOR active site has a much stronger oxidative power than the other two sites, owing to the extra molybdopterin ligand. However, the active sites do not seem to have been constructed to make the OAT reaction as exergonic as possible, but instead to keep the reaction free energy close to zero (to avoid excessive loss of energy), thereby making the reoxidation (SO and XO) or rereduction of the active sites (DMSOR) after the OAT reaction facile. We also show that active-site models of the three enzyme families can all catalyze the reduction of DMSO and that the DMSOR model does not give the lowest activation barrier. Likewise, all three models can catalyze the oxidation of sulfite, provided that the Coulombic repulsion between the substrate and the enzyme model can be overcome, but for this harder reaction, the SO model gives the lowest activation barrier, although the differences are not large. However, only the XO model can catalyze the oxidation of xanthine, owing to its sulfido ligand.

  18. 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.

  19. DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol

    NASA Astrophysics Data System (ADS)

    Temel, Ersin; Alaşalvar, Can; Gökçe, Halil; Güder, Aytaç; Albayrak, Çiğdem; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan; Dilek, Nefise

    2015-02-01

    We have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino)methyl]phenol by using X-ray crystallographic method, FT-IR and UV-vis spectroscopies and density functional theory (DFT). Optimized geometry and vibrational frequencies of the title compound in the ground state have been computed by using B3LYP with the 6-311G+(d,p) basis set. HOMO-LUMO energy gap, Non-linear optical properties and NBO analysis of the compound are performed at B3LYP/6-311G+(d,p) level. Additionally, as remarkable properties, antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). When compared with standards (BHA, BHT, and α-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA.

  20. 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.

  1. Binary Mutual Diffusion Coefficients of Polymer/Solvent Systems Using Compressible Regular Solutions Theory and Free Volume Theory

    NASA Astrophysics Data System (ADS)

    Farajnezhad, Arsalan; Asef Afshar, Orang; Asgarpour Khansary, Milad; Shirazian, Saeed

    2016-07-01

    The free volume theory has found practical application for prediction of diffusional behavior of polymer/solvent systems. In this paper, reviewing free volume theory, binary mutual diffusion coefficients in some polymer/solvent systems have been systematically presented through chemical thermodynamic modeling in terms of both activity coefficients and fugacity coefficients models. Here chemical thermodynamic model of compressible regular solution (CRS) was used for evaluation of diffusion coefficients calculations as the pure component properties would be required only. Four binary polymeric solutions of cyclohexane/polyisobutylene, n-pentane/polyisobutylene, toluene/polyisobutylene and chloroform/polyisobutylene were considered. The agreement between calculated data and the experimentally collected data was desirable and no considerable error propagation in approximating mutual diffusion coefficients has been observed.

  2. Coupling hydrodynamics and radiation calculations for star-jet interactions in active galactic nuclei

    NASA Astrophysics Data System (ADS)

    de la Cita, V. M.; Bosch-Ramon, V.; Paredes-Fortuny, X.; Khangulyan, D.; Perucho, M.

    2016-06-01

    Context. Stars and their winds can contribute to the non-thermal emission in extragalactic jets. Because of the complexity of jet-star interactions, the properties of the resulting emission are closely linked to those of the emitting flows. Aims: We simulate the interaction between a stellar wind and a relativistic extragalactic jet and use the hydrodynamic results to compute the non-thermal emission under different conditions. Methods: We performed relativistic axisymmetric hydrodynamical simulations of a relativistic jet interacting with a supersonic, non-relativistic stellar wind. We computed the corresponding streamlines out of the simulation results and calculated the injection, evolution, and emission of non-thermal particles accelerated in the jet shock, focusing on electrons or e±-pairs. Several cases were explored, considering different jet-star interaction locations, magnetic fields, and observer lines of sight. The jet luminosity and star properties were fixed, but the results are easily scalable when these parameters are changed. Results: Individual jet-star interactions produce synchrotron and inverse Compton emission that peaks from X-rays to MeV energies (depending on the magnetic field), and at ~100-1000 GeV (depending on the stellar type), respectively. The radiation spectrum is hard in the scenarios explored here as a result of non-radiative cooling dominance, as low-energy electrons are efficiently advected even under relatively high magnetic fields. Interactions of jets with cold stars lead to an even harder inverse Compton spectrum because of the Klein-Nishina effect in the cross section. Doppler boosting has a strong effect on the observer luminosity. Conclusions: The emission levels for individual interactions found here are in the line of previous, more approximate, estimates, strengthening the hypothesis that collective jet-star interactions could significantly contribute at high energies under efficient particle acceleration.

  3. 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.

  4. 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.

  5. 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

  6. Comparative Calculations of Solubility Equilibria

    SciTech Connect

    Beahm, E.C.

    2000-07-25

    The uncertainties in calculated solubilities in the Na-F-PO{sub 4}-HPO{sub 4}-OH system. at 25 C for NaOH concentrations up to 5 mol/kg were assessed. These uncertainties were based on an evaluation of the range of values for the Gibbs energies of the solids. Comparative calculations using the Environmental Simulation Program (ESP) and SOLGASMIX indicated that the variation in activity coefficients with NaOH concentration is much greater in the ESP code than in SOLGASMIX. This resulted in ESP calculating a higher solubility in water and a lower solubility in NaOH concentrations above 1 mol/kg: There was a marked discrepancy in the solubilities of the pure components sodium fluoride and trisodium phosphate predicted by ESP and SOLGASMIX. In addition, different solubilities for these components were obtained using different options in ESP. Because of these observations, a Best Practices Guide for ESP will be assembled.

  7. Lyman-alpha line as a solar activity index for calculations of solar spectrum in the EUV region

    NASA Astrophysics Data System (ADS)

    Nusinov, Anatoliy; Kazachevskaya, Tamara; Katyushina, Valeria; Woods, Thomas

    It is investigated a possibility of retrieval of solar spectrum data using intensity observational data of the only solar spectral line L (Hydrogen Lyman-alpha, 121.6 nm).Using as an example spectra obtained by SEE instruments on TIMED satellite, it was shown, that both for lines and for continuum in the spectral range 27-105 nm, which is essential for ionization processes in the ionosphere, a correlation between their intensities and L was high. Therefore it becomes possible to use L measurements data as a natural solar activity index for calculations of EUV solar emission spectrum for solving aeronomical problems. It is noticed, that EUV model, obtained with using SEE data, does not allow to calculate correctly critical frequencies of ionospheric E-layer owing to low intensities of lines 97.7 and 102.6 nm, which produce the main part of ionization in ionospheric E-region.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Understanding the adsorption behavior of surface active molecules on ZnO nanostructures by experimental and first-principles calculations.

    PubMed

    Singh, Baljinder; Singh, Satvinder; Singh, Janpreet; Saini, G S S; Mehta, D S; Singh, Gurinder; Tripathi, S K; Kaura, Aman

    2015-11-11

    Zinc oxide (ZnO) nanostructures with different morphologies are prepared in the presence of surface active molecules such as sodium dodecyl sulphate (SDS), Tween 80 and Triton X-100 by a chemical method. The experimental and first principles methods are employed to understand the microscopic origin of the asymmetric growth mechanism of ZnO in the presence of various surface active molecules. Effect of increase in the amount of surface active molecules and temperature is studied on the growth morphology of ZnO. An innovative method is developed to synthesize ZnO nanowires (NWs) in the presence of SDS. Spherical nanoparticles (NPs) to spherical clusters are obtained in the presence of Triton X-100 and Tween 80. These results are then supported by first principles calculations. The adsorption of the -OH functional group on both polar and nonpolar surfaces of ZnO is modelled by using density functional theory (DFT). The calculated binding energy (BE) is almost equivalent on both the surfaces with no preference on any particular surface. The calculated value of BE shows that the -OH group is physio-adsorbed on both the surfaces. This results in the spherical morphology of nanoparticles prepared in the presence of Tween 80. Bader charge analysis shows that the charge transfer mainly takes place on top two layers of the ZnO(101[combining macron]0) surface. The absence of high values of electron localization function (ELF) reflects the lack of covalent bonding between the -OH group and the ZnO(101[combining macron]0) surface. PMID:26510134

  13. 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.

  14. Revealing the Functional States in the Active Site of BLUF Photoreceptors from Electrochromic Shift Calculations

    PubMed Central

    2014-01-01

    Photoexcitation with blue light of the flavin chromophore in BLUF photoreceptors induces a switch into a metastable signaling state that is characterized by a red-shifted absorption maximum. The red shift is due to a rearrangement in the hydrogen bond pattern around Gln63 located in the immediate proximity of the isoalloxazine ring system of the chromophore. There is a long-lasting controversy between two structural models, named Q63A and Q63J in the literature, on the local conformation of the residues Gln63 and Tyr21 in the dark state of the photoreceptor. As regards the mechanistic details of the light-activation mechanism, rotation of Gln63 is opposed by tautomerism in the Q63A and Q63J models, respectively. We provide a structure-based simulation of electrochromic shifts of the flavin chromophore in the wild type and in various site-directed mutants. The excellent overall agreement between experimental and computed data allows us to evaluate the two structural models. Compelling evidence is obtained that the Q63A model is incorrect, whereas the Q63J is fully consistent with the present computations. Finally, we confirm independently that a keto–enol tautomerization of the glutamine at position 63, which was proposed as molecular mechanism for the transition between the dark and the light-adapted state, explains the measured 10 to 15 nm red shift in flavin absorption between these two states of the protein. We believe that the accurateness of our results provides evidence that the BLUF photoreceptors absorption is fine-tuned through electrostatic interactions between the chromophore and the protein matrix, and finally that the simplicity of our theoretical model is advantageous as regards easy reproducibility and further extensions. PMID:25153778

  15. Measuring Furnace/Sample Heat-Transfer Coefficients

    NASA Technical Reports Server (NTRS)

    Rosch, William R.; Fripp, Archibald L., Jr.; Debnam, William J., Jr.; Woodell, Glenn A.

    1993-01-01

    Complicated, inexact calculations now unnecessary. Device called HTX used to simulate and measure transfer of heat between directional-solidification crystal-growth furnace and ampoule containing sample of crystalline to be grown. Yields measurement data used to calculate heat-transfer coefficients directly, without need for assumptions or prior knowledge of physical properties of furnace, furnace gas, or specimen. Determines not only total heat-transfer coefficients but also coefficients of transfer of heat in different modes.

  16. Minior Actinide Doppler Coefficient Measurement Assessment

    SciTech Connect

    Nolan E. Hertel; Dwayne Blaylock

    2008-04-10

    The "Minor Actinide Doppler Coefficient Measurement Assessment" was a Department of Energy (DOE) U-NERI funded project intended to assess the viability of using either the FLATTOP or the COMET critical assembly to measure high temperature Doppler coefficients. The goal of the project was to calculate using the MCNP5 code the gram amounts of Np-237, Pu-238, Pu-239, Pu-241, AM-241, AM-242m, Am-243, and CM-244 needed to produce a 1E-5 in reactivity for a change in operating temperature 800C to 1000C. After determining the viability of using the assemblies and calculating the amounts of each actinide an experiment will be designed to verify the calculated results. The calculations and any doncuted experiments are designed to support the Advanced Fuel Cycle Initiative in conducting safety analysis of advanced fast reactor or acceoerator-driven transmutation systems with fuel containing high minor actinide content.

  17. 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. PMID:27516936

  18. Temperature-Dependent Diffusion Coefficients from ab initio Computations: Hydrogen in Nickel

    SciTech Connect

    E Wimmer; W Wolf; J Sticht; P Saxe; C Geller; R Najafabadi; G Young

    2006-03-16

    The temperature-dependent mass diffusion coefficient is computed using transition state theory. Ab initio supercell phonon calculations of the entire system provide the attempt frequency, the activation enthalpy, and the activation entropy as a function of temperature. Effects due to thermal lattice expansion are included and found to be significant. Numerical results for the case of hydrogen in nickel demonstrate a strong temperature dependence of the migration enthalpy and entropy. Trapping in local minima along the diffusion path has a pronounced effect especially at low temperatures. The computed diffusion coefficients with and without trapping bracket the available experimental values over the entire temperature range between 0 and 1400 K.

  19. 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.

  20. 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.

  1. 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.

  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. 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

  4. Simple thermodynamic model of unassisted proton shuttle uncoupling and prediction of activity from calculated speciation, lipophilicity, and molecular geometry.

    PubMed

    Martineau, Louis C

    2012-06-21

    A mechanistic model of uncoupling of oxidative phosphorylation by lipophilic weak acids (i.e. proton shuttles) was developed for the purposes of predicting the relative activity of xenobiotics of widely varying structure and of guiding the design of optimized derivatives. The model is based on thermodynamic premises not formulated elsewhere that allow for the calculation of steady-state conditions and of rate of energy dissipation on the basis of acid-dissociation and permeability behavior, the later estimated from partitioning behavior and geometric considerations. Moreover, permeability of either the neutral or of the ionized species is proposed to be effectively enhanced under conditions of asymmetrical molecular distribution. Finally, special considerations were developed to accommodate multi-protic compounds. The comparison of predicted to measured activity for a diverse testset of 48 compounds of natural origin spanning a wide range of activity yielded a Spearman's rho of 0.90. The model was used to tentatively identify several novel proton shuttles, as well as to elucidate core structures particularly conducive to proton shuttle activity from which optimized derivatives can be designed. Principles of design were formulated and examples of derivatives projected to be active at concentrations on the order of 10(-7)M are proposed. Among these are di-protic compounds predicted to shuttle two protons per cycle iteration and proposed to maximally exploit the proton shuttle mechanism. This work promotes the design of highly active, yet easily-metabolized uncouplers for therapeutic applications, namely the indirect activation of AMP-kinase, as well as for various industrial applications where low persistence is desirable.

  5. 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.

  6. 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.

  7. Bond dissociation enthalpies calculated by the PM3 method confirm activity cliffs in radical scavenging of flavonoids.

    PubMed

    Amić, Dragan; Lucić, Bono; Kovacević, Goran; Trinajstić, Nenad

    2009-02-01

    Radical scavenging potency of flavonoids is associated with activity cliffs, i.e., small chemical modifications on flavonoid core can have a significant effect on activity. The presence or absence of the 3',4'-diOH and/or 3-OH group may serve as an activity switch for radical scavenging. The physicochemical background of such an indicator variable, defined previously (Amić et al. (2003) Croat Chem Acta 76:55-61), is confirmed by computation of bond dissociation enthalpies and selecting the minimal of all values relating to flavonoid OH groups. Bond dissociation enthalpies for hydrogen abstraction from OH groups for 29 flavonoids were calculated by the PM3 method. Minimal bond dissociation enthalpy values were obtained for OH groups attached to C-3, C-3' and C-4' positions, and they correspond to the previously introduced indicator variable. Taking into account some driving forces of the radical scavenging mechanism, it is possible to relate structural characteristics of flavonoids to their radical scavenging potency as well as to develop reliable structure-activity models.

  8. Ratios of internal conversion coefficients

    SciTech Connect

    Raman, S.; Ertugrul, M.; Nestor, C.W. . E-mail: CNestorjr@aol.com; Trzhaskovskaya, M.B.

    2006-03-15

    We present here a database of available experimental ratios of internal conversion coefficients for different atomic subshells measured with an accuracy of 10% or better for a number of elements in the range 26 {<=} Z {<=} 100. The experimental set involves 414 ratios for pure and 1096 ratios for mixed-multipolarity nuclear transitions in the transition energy range from 2 to 2300 keV. We give relevant theoretical ratios calculated in the framework of the Dirac-Fock method with and without regard for the hole in the atomic subshell after conversion. For comparison, the ratios obtained within the relativistic Hartree-Fock-Slater approximation are also presented. In cases where several ratios were measured for the same transition in a given isotope in which two multipolarities were involved, we present the mixing ratio {delta} {sup 2} obtained by a least squares fit.

  9. 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

  10. 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

  11. Synthesis, characterization, electrochemical studies and DFT calculations of amino acids ternary complexes of copper (II) with isonitrosoacetophenone. Biological activities

    NASA Astrophysics Data System (ADS)

    Tidjani-Rahmouni, Nabila; Bensiradj, Nour el Houda; Djebbar, Safia; Benali-Baitich, Ouassini

    2014-10-01

    Three mixed complexes having formula [Cu(INAP)L(H2O)2] where INAP = deprotonated isonitrosoacetophenone and L = deprotonated amino acid such as histidine, phenylalanine and tryptophan have been synthesized. They have also been characterized using elemental analyses, molar conductance, UV-Vis, IR and ESR spectra. The value of molar conductance indicates them to be non-electrolytes. The spectral studies support the binding of the ligands with two N and two O donor sites to the copper (II) ion, giving an arrangement of N2O2 donor groups. Density Functional Theory (DFT) calculations were applied to evaluate the cis and trans coordination modes of the two water molecules. The trans form was shown to be energetically more stable than the cis one. The ESR data indicate that the covalent character of the metal-ligand bonding in the copper (II) complexes increases on going from histidine to phenylalanine to tryptophan. The electrochemical behavior of the copper (II) complexes was determined by cyclic voltammetry which shows that the chelate structure and electron donating effects of the ligands substituent are among the factors influencing the redox potentials of the complexes. The antimicrobial activities of the complexes were evaluated against several pathogenic microorganisms to assess their antimicrobial potentials. The copper complexes were found to be more active against Gram-positive than Gram-negative bacteria. Furthermore, the antioxidant efficiencies of the metal complexes were determined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity. The antioxidant activity of the complexes indicates their moderate scavenging activity against the radical DPPH.

  12. 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. PMID:1399639

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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)

  18. 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.

  19. 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.

  20. Calculation of Vibrational Shifts of Nitrile Probes in the Active Site of Ketosteroid Isomerase upon Ligand Binding

    PubMed Central

    Layfield, Joshua P.

    2012-01-01

    The vibrational Stark effect provides insight into the roles of hydrogen bonding, electrostatics, and conformational motions in enzyme catalysis. In a recent application of this approach to the enzyme ketosteroid isomerase (KSI), thiocyanate probes were introduced in site-specific positions throughout the active site. This paper implements a quantum mechanical/molecular mechanical (QM/MM) approach for calculating the vibrational shifts of nitrile (CN) probes in proteins. This methodology is shown to reproduce the experimentally measured vibrational shifts upon binding of the intermediate analog equilinen to KSI for two different nitrile probe positions. Analysis of the molecular dynamics simulations provides atomistic insight into the roles that key residues play in determining the electrostatic environment and hydrogen-bonding interactions experienced by the nitrile probe. For the M116C-CN probe, equilinen binding reorients an active site water molecule that is directly hydrogen bonded to the nitrile probe, resulting in a more linear CNH angle and increasing the CN frequency upon binding. For the F86C-CN probe, equilinen binding orients the Asp103 residue, decreasing the hydrogen-bonding distance between the Asp103 backbone and the nitrile probe and slightly increasing the CN frequency. This QM/MM methodology is applicable to a wide range of biological systems and has the potential to assist in the elucidation of the fundamental principles underlying enzyme catalysis. PMID:23210919

  1. 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

    2016-01-01

    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. PMID:27193284

  2. Activity in the fronto-parietal network indicates numerical inductive reasoning beyond calculation: An fMRI study combined with a cognitive model

    PubMed Central

    Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A.; Borst, Jelmer P.; Li, Kuncheng

    2016-01-01

    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. PMID:27193284

  3. Averaging Internal Consistency Reliability Coefficients

    ERIC Educational Resources Information Center

    Feldt, Leonard S.; Charter, Richard A.

    2006-01-01

    Seven approaches to averaging reliability coefficients are presented. Each approach starts with a unique definition of the concept of "average," and no approach is more correct than the others. Six of the approaches are applicable to internal consistency coefficients. The seventh approach is specific to alternate-forms coefficients. Although the…

  4. Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A.

    PubMed

    Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris

    2016-01-01

    The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.

  5. Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A.

    PubMed

    Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris

    2016-01-01

    The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data. PMID:27092480

  6. 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.

  7. Application of State-Space Smoothing to fMRI Data for Calculation of Lagged Transinformation between Human Brain Activations

    NASA Astrophysics Data System (ADS)

    Watanabe, Jobu

    2009-09-01

    Mutual information can be given a directional sense by introducing a time lag in one of the variables. In an author's previous study, to investigate the network dynamics of human brain regions, lagged transinformation (LTI) was introduced using time delayed mutual information. The LTI makes it possible to quantify the time course of dynamic information transfer between regions in the temporal domain. The LTI was applied to functional magnetic resonance imaging (fMRI) data involved in neural processing of the transformation and comparison from three-dimensional (3D) visual information to a two-dimensional (2D) location to calculate directed information flows between the activated brain regions. In the present study, for more precise estimation of LTI, Kalman filter smoothing was applied to the same fMRI data. Because the smoothing method exploits the full length of the time series data for the estimation, its application increases the precision. Large information flows were found from the bilateral prefrontal cortices to the parietal cortices. The results suggest that information of the 3D images stored as working memory was retrieved and transferred from the prefrontal cortices to the parietal cortices for comparison with information of the 2D images.

  8. A Simple Geometric Approach to Approximating the Gini Coefficient

    ERIC Educational Resources Information Center

    Kasper, Hirschel; Golden, John

    2008-01-01

    The author shows how a quick approximation of the Lorenz curve's Gini coefficient can be calculated empirically using numerical data presented in cumulative income quintiles. When the technique here was used to estimate 621 income quintile/Gini coefficient observations from the Deninger and Squire/World Bank data set, this approach performed…

  9. 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.

  10. Determination of dose distributions and parameter sensitivity. Hanford Environmental Dose Reconstruction Project; dose code recovery activities; Calculation 005

    SciTech Connect

    Napier, B.A.; Farris, W.T.; Simpson, J.C.

    1992-12-01

    A series of scoping calculations has been undertaken to evaluate the absolute and relative contribution 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 005) examined the contributions of numerous parameters to the uncertainty distribution of doses calculated for environmental exposures and accumulation in foods. This study builds on the work initiated in the first scoping study of iodine in cow`s milk and the third scoping study, which added additional pathways. Addressed in this calculation were the contributions to thyroid dose of infants 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 001.

  11. 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.

  12. 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…

  13. ACDOS1: a computer code to calculate dose rates from neutron activation of neutral beamlines and other fusion-reactor components

    SciTech Connect

    Keney, G.S.

    1981-08-01

    A computer code has been written to calculate neutron induced activation of neutral-beam injector components and the corresponding dose rates as a function of geometry, component composition, and time after shutdown. The code, ACDOS1, was written in FORTRAN IV to calculate both activity and dose rates for up to 30 target nuclides and 50 neutron groups. Sufficient versatility has also been incorporated into the code to make it applicable to a variety of general activation problems due to neutrons of energy less than 20 MeV.

  14. 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…

  15. 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.

  16. Stratospheric eddy diffusion coefficients from tracer data

    NASA Technical Reports Server (NTRS)

    Massie, S. T.; Hunten, D. M.

    1981-01-01

    Global distributions of nitrous oxide, methane, ozone, and carbon 14 are used to estimate four sets of stratospheric eddy diffusion coefficients. A photochemical equilibrium model calculates O(3P), O(1D), H, HO2, OH, H2O2, NO, and NO2 densities, as a function of altitude, latitude, and time. The calculated O(1D), OH, and observed Cl densities are used to obtain the eddy profiles associated with the methane and nitrous oxide distributions, for altitudes between 10 and 40 km. Application of a constant flux condition to the seasonally averaged ozone data yields eddy values below 20 km. Time-dependent carbon 14 calculations produce eddy coefficients between 13 and 27 km. A composite profile is obtained by comparing the four sets of coefficients. Further, carbon 14 computations are used to test these profiles as well as those recommended in reports issued by the National Academy of Sciences in 1976 and 1979. The composite eddy profile produces the best agreement.

  17. 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.

  18. A new calculation method adapted to the experimental conditions for determining samples γ-activities induced by 14 MeV neutrons

    NASA Astrophysics Data System (ADS)

    Rzama, A.; Erramli, H.; Misdaq, M. A.

    1994-09-01

    Induced gamma-activities of different disk shaped irradiated samples and standards with 14 MeV neutrons have been determined by using a Monte Carlo calculation method adapted to the experimental conditions. The self-absorption of the multienergetic emitted gamma rays has been taken into account in the final samples activities. The influence of the different activation parameters has been studied. Na, K, Cl and P contents in biological (red beet) samples have been determined.

  19. 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.

  20. Towards a physical model of dust tori in Active Galactic Nuclei. Radiative transfer calculations for a hydrostatic torus model

    NASA Astrophysics Data System (ADS)

    Schartmann, M.; Meisenheimer, K.; Camenzind, M.; Wolf, S.; Henning, Th.

    2005-07-01

    We explore physically self-consistent models of dusty molecular tori in Active Galactic Nuclei (AGN) with the goal of interpreting VLTI observations and fitting high resolution mid-IR spectral energy distributions (SEDs). The input dust distribution is analytically calculated by assuming hydrostatic equilibrium between pressure forces - due to the turbulent motion of the gas clouds - and gravitational and centrifugal forces as a result of the contribution of the nuclear stellar distribution and the central black hole. For a fully three-dimensional treatment of the radiative transfer problem through the tori we employ the Monte Carlo code MC3D. We find that in homogeneous dust distributions the observed mid-infrared emission is dominated by the inner funnel of the torus, even when observing along the equatorial plane. Therefore, the stratification of the distribution of dust grains - both in terms of size and composition - cannot be neglected. In the current study we only include the effect of different sublimation radii which significantly alters the SED in comparison to models that assume an average dust grain property with a common sublimation radius, and suppresses the silicate emission feature at 9.7~μm. In this way we are able to fit the mean SED of both type I and type II AGN very well. Our fit of special objects for which high angular resolution observations (≤0.3´´) are available indicates that the hottest dust in NGC 1068 reaches the sublimation temperature while the maximum dust temperature in the low-luminosity AGN Circinus falls short of 1000 K.

  1. [Rigorous algorithms for calculating the exact concentrations and activity levels of all the different species during acid-base titrations in water].

    PubMed

    Burgot, G; Burgot, J L

    2000-10-01

    The principles of two algorithms allowing the calculations of the concentration and activity levels of the different species during acid-base titrations in water are described. They simulate titrations at constant and variable ionic strengths respectively. They are designed so acid and base strengths, their concentrations and the titrant volume added can be chosen freely. The calculations are based on rigorous equations with a general scope. They are sufficiently compact to be processed on pocket calculators. The algorithms can easily simulate pH-metric, spectrophotometric, conductometric and calorimetric titrations, and hence allow determining concentrations and some physico-chemical constants related to the occurring chemical systems.

  2. Measurement of Coefficient of Restitution Made Easy

    ERIC Educational Resources Information Center

    Farkas, N.; Ramsier, R. D.

    2006-01-01

    We present a simple activity that permits students to determine the coefficient of restitution of bouncing balls using only a stopwatch, a metre stick and graphical analysis. The experiment emphasizes that simple models, in combination with careful attention to how students make measurements, can lead to good results in a straightforward way.

  3. 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…

  4. 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.

  5. Graph characterization via Ihara coefficients.

    PubMed

    Ren, Peng; Wilson, Richard C; Hancock, Edwin R

    2011-02-01

    The novel contributions of this paper are twofold. First, we demonstrate how to characterize unweighted graphs in a permutation-invariant manner using the polynomial coefficients from the Ihara zeta function, i.e., the Ihara coefficients. Second, we generalize the definition of the Ihara coefficients to edge-weighted graphs. For an unweighted graph, the Ihara zeta function is the reciprocal of a quasi characteristic polynomial of the adjacency matrix of the associated oriented line graph. Since the Ihara zeta function has poles that give rise to infinities, the most convenient numerically stable representation is to work with the coefficients of the quasi characteristic polynomial. Moreover, the polynomial coefficients are invariant to vertex order permutations and also convey information concerning the cycle structure of the graph. To generalize the representation to edge-weighted graphs, we make use of the reduced Bartholdi zeta function. We prove that the computation of the Ihara coefficients for unweighted graphs is a special case of our proposed method for unit edge weights. We also present a spectral analysis of the Ihara coefficients and indicate their advantages over other graph spectral methods. We apply the proposed graph characterization method to capturing graph-class structure and clustering graphs. Experimental results reveal that the Ihara coefficients are more effective than methods based on Laplacian spectra.

  6. Determination of sedimentation coefficients for small peptides.

    PubMed Central

    Schuck, P; MacPhee, C E; Howlett, G J

    1998-01-01

    Direct fitting of sedimentation velocity data with numerical solutions of the Lamm equations has been exploited to obtain sedimentation coefficients for single solutes under conditions where solvent and solution plateaus are either not available or are transient. The calculated evolution was initialized with the first experimental scan and nonlinear regression was employed to obtain best-fit values for the sedimentation and diffusion coefficients. General properties of the Lamm equations as data analysis tools were examined. This method was applied to study a set of small peptides containing amphipathic heptad repeats with the general structure Ac-YS-(AKEAAKE)nGAR-NH2, n = 2, 3, or 4. Sedimentation velocity analysis indicated single sedimenting species with sedimentation coefficients (s(20,w) values) of 0.37, 0.45, and 0.52 S, respectively, in good agreement with sedimentation coefficients predicted by hydrodynamic theory. The described approach can be applied to synthetic boundary and conventional loading experiments, and can be extended to analyze sedimentation data for both large and small macromolecules in order to define shape, heterogeneity, and state of association. PMID:9449347

  7. First-principles study of temperature-dependent diffusion coefficients: Hydrogen, deuterium, and tritium in α-Ti

    NASA Astrophysics Data System (ADS)

    Lu, Yong; Zhang, Ping

    2013-05-01

    We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in α-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion coefficients are obtained from first-principles total energy and phonon calculations including the full coupling between the vibrational modes of the diffusing atom with the host lattice. The dual occupancy case of impurity atom in the hcp matrix is considered, and four diffusion paths are combined to obtain the final diffusion coefficients. The calculated diffusion parameters show good agreement with experiments. Our numerical results indicate that the diffusions of deuterium and tritium atoms are slower than that of the hydrogen atom at temperatures above 425 K and 390 K, respectively.

  8. 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

  9. 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.

  10. Application of matrix calculation 1: Design and adjustment of a tandem mass spectrometer for Collision-Activated Dissociation (CAD)

    NASA Astrophysics Data System (ADS)

    1982-02-01

    A matrix representation of the ion optics of the analyzing stage has been used in a computer model of a tandem mass spectrometer with simultaneous detection for CAD. The matrix algorithm of this model is discussed here as an elegant way of describing the ion optics in a first-order approximation. The accuracy of the calculations is illustrated by comparing calculated and measured adjustments of the instrument under normal experiment conditions. The ion-optical possibilities with respect to transmission, mass resolution influence of several ion optical parameters on the shape and position of the mass focal plane is discussed. The experimental values of mass range, mass resolution and ion transmission agree very well with the calculations. Moreover, the computer model appears to be a useful tool for giving clear insight into the operation of the rather complex ion optics of the instrument. The calculations have been further developed towards higher accuracy, making possible automatic focusing of the mass focal plane onto the detector.

  11. Angular Fock coefficients: Refinement and further development

    NASA Astrophysics Data System (ADS)

    Liverts, Evgeny Z.; Barnea, Nir

    2015-10-01

    The angular coefficients ψk ,p(α ,θ ) of the Fock expansion characterizing the S -state wave function of the two-electron atomic system are calculated in hyperspherical angular coordinates α and θ . To solve the problem the Fock recurrence relations separated into the independent individual equations associated with definite power j of the nucleus charge Z are applied. The "pure" j components of the angular Fock coefficients, orthogonal to the hyperspherical harmonics Yk l, are found for even values of k . To this end, the specific coupling equation is proposed and applied. Effective techniques for solving the individual equations with the simplest nonseparable and separable right-hand sides are proposed. Some mistakes or misprints made earlier in representations of ψ2 ,0, are noted and corrected. All j components of ψ4 ,1 and the majority of components and subcomponents of ψ3 ,0 are calculated and presented. All calculations are carried out with the help of Wolfram Mathematica.

  12. 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. PMID:17489499

  13. Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction O + H2 yields OH + H

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1987-01-01

    The convergence of the barrier height for the O + H2 yields OH + H reaction is studied as a function of the size of the active space in the CASSCF calculation and the size of the basis set. The basis set employed in this study is described. The sources of the differences between the POL-CI and MRSD-CI calculations for barrier height are examined. It is observed that the barrier height is rapidly convergent with respect to the expansion of the active space. The effects of adding active orbitals on the barrier height are investigated. The barrier height estimated from corrected MRSD-CI data is 12.4 kcal/mol.

  14. X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2'-yl)-1H-pyrazol-1-yl) Ethanol.

    PubMed

    Radi, Smaail; Attayibat, Ahmed; El-Massaoudi, Mohamed; Salhi, Amin; Eddike, Driss; Tillard, Monique; Mabkhot, Yahia N

    2016-01-01

    A pyridylpyrazole bearing a hydroxyethyl substituent group has been synthesized by condensation of (Z)-4-hydroxy-4-(pyridin-2-yl)but-3-en-2-one with 2-hydroxyethylhydrazine. The compound was well characterized and its structure confirmed by single crystal X-ray diffraction. Density functional calculations have been performed using DFT method with 6-31G* basis set. The HOMO-LUMO energy gap, binding energies and electron deformation densities are calculated at the DFT (BLYP, PW91, PWC) level. The electrophilic f(-) and nucleophilic f(+) Fukui functions and also the electrophilic and nucleophilic Parr functions are well adapted to find the electrophile and nucleophile centers in the molecule. The title compound has been tested for its DPPH radical scavenging activity which is involved in aging processes, anti-inflammatory, anticancer and wound healing activity. Compound is also found with a significant antioxidant activity, probably due to the ability to donate a hydrogen atom to the DPPH radical. PMID:27527141

  15. 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.

  16. X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2'-yl)-1H-pyrazol-1-yl) Ethanol.

    PubMed

    Radi, Smaail; Attayibat, Ahmed; El-Massaoudi, Mohamed; Salhi, Amin; Eddike, Driss; Tillard, Monique; Mabkhot, Yahia N

    2016-08-05

    A pyridylpyrazole bearing a hydroxyethyl substituent group has been synthesized by condensation of (Z)-4-hydroxy-4-(pyridin-2-yl)but-3-en-2-one with 2-hydroxyethylhydrazine. The compound was well characterized and its structure confirmed by single crystal X-ray diffraction. Density functional calculations have been performed using DFT method with 6-31G* basis set. The HOMO-LUMO energy gap, binding energies and electron deformation densities are calculated at the DFT (BLYP, PW91, PWC) level. The electrophilic f(-) and nucleophilic f(+) Fukui functions and also the electrophilic and nucleophilic Parr functions are well adapted to find the electrophile and nucleophile centers in the molecule. The title compound has been tested for its DPPH radical scavenging activity which is involved in aging processes, anti-inflammatory, anticancer and wound healing activity. Compound is also found with a significant antioxidant activity, probably due to the ability to donate a hydrogen atom to the DPPH radical.

  17. Fuel Temperature Coefficient of Reactivity

    SciTech Connect

    Loewe, W.E.

    2001-07-31

    A method for measuring the fuel temperature coefficient of reactivity in a heterogeneous nuclear reactor is presented. The method, which is used during normal operation, requires that calibrated control rods be oscillated in a special way at a high reactor power level. The value of the fuel temperature coefficient of reactivity is found from the measured flux responses to these oscillations. Application of the method in a Savannah River reactor charged with natural uranium is discussed.

  18. 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.

  19. Modeling canopy reflectance and microwave backscattering coefficient

    NASA Technical Reports Server (NTRS)

    Goel, N. S.

    1985-01-01

    Various approaches to model canopy reflectance (CR) in the visible/infrared region and backscattering coefficient (BSC) in the microwave region are compared and contrasted. It is noted that BSC can be related to CR in the source direction (the 'hot spot' direction). By assuming a frequency dependent leaf reflectance and transmittance it is shown that the observed dependence of BSC on leaf area index, leaf angle distribution, angle of incidence, soil moisture content, and frequency can be simulated by a CR model. Thus both BSC and CR can, in principle, be calculated using a single model which has essentially the same parameters as many CR models do.

  20. 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

  1. 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.

  2. Friction coefficient of faults inferred from earthquake focal mechanisms

    NASA Astrophysics Data System (ADS)

    Viganò, Alfio; Ranalli, Giorgio; Andreis, Daniele; Martin, Silvana; Rigon, Riccardo

    2013-04-01

    In earthquake mechanics and structural geology the static friction coefficient is usually assumed to have the laboratory value (μ = 0.6-0.8) according to the Coulomb-Byerlee's law. Estimates from deep boreholes and/or natural faults generally confirm this hypothesis but in some cases friction coefficients can be significantly lower, suggesting the existence of weak faults able to be activated by lower effective stress than theoretically expected. We apply a modified version of the method proposed by Yin and Ranalli (1995, Journal of Structural Geology, vol. 17, pp. 1327-1335), where the average friction coefficient of a set of n faults is estimated. This method is based on minimization of the sum of squares of the misfit ratios, where the misfit ratio of each fault is given dividing the misfit stress difference (i.e. the misfit between normalized stress difference and average normalized stress difference) by the average normalized stress difference. The normalized stress difference is defined as the critical stress difference divided by the effective overburden pressure, while the average stress difference is obtained considering the entire fault dataset. Input data are (i) the orientation of faults, (ii) the stress field orientation, and (iii) the stress ratio. The latter two must be independently estimated. A uniform stress field and a similar normalized critical stress difference for the fault dataset are assumed. The procedure has been extended to apply to fault plane solutions by considering both nodal planes of a set of n focal mechanisms and estimating the range of acceptable average friction coefficients from all possible combination of planes (2n number of combinations). The amount of calculation can be considerably reduced if independent information makes it possible to select which one of the nodal planes of each focal mechanism is the true fault plane (for example when aftershocks delineate the fault geometry at depth), resulting in only n combinations

  3. Converting Sabine absorption coefficients to random incidence absorption coefficients.

    PubMed

    Jeong, Cheol-Ho

    2013-06-01

    Absorption coefficients measured by the chamber method are referred to as Sabine absorption coefficients, which sometimes exceed unity due to the finite size of a sample and non-uniform intensity in the reverberation chambers under test. In this study, conversion methods from Sabine absorption coefficients to random incidence absorption coefficients are proposed. The overestimations of the Sabine absorption coefficient are investigated theoretically based on Miki's model for porous absorbers backed by a rigid wall or an air cavity, resulting in conversion factors. Additionally, three optimizations are suggested: An optimization method for the surface impedances for locally reacting absorbers, the flow resistivity for extendedly reacting absorbers, and the flow resistance for fabrics. With four porous type absorbers, the conversion methods are validated. For absorbers backed by a rigid wall, the surface impedance optimization produces the best results, while the flow resistivity optimization also yields reasonable results. The flow resistivity and flow resistance optimization for extendedly reacting absorbers are also found to be successful. However, the theoretical conversion factors based on Miki's model do not guarantee reliable estimations, particularly at frequencies below 250 Hz and beyond 2500 Hz.

  4. 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.

  5. 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.

  6. THE DIFFUSION COEFFICIENT OF CRYSTALLINE TRYPSIN

    PubMed Central

    Scherp, Henry W.

    1933-01-01

    The diffusion coefficient of crystalline trypsin in 0.5 saturated magnesium sulfate at 5°C. is 0.020 ±0.001 cm.2 per day, corresponding to a molecular radius of 2.6 x 10–7 cm. The rate of diffusion of the proteolytic activity is the same as that of the protein nitrogen, indicating that these two properties are held together in chemical combination and not in the form of an adsorption complex. PMID:19872740

  7. Rate coefficient for the reaction N + NO

    NASA Technical Reports Server (NTRS)

    Fox, J. L.

    1994-01-01

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

  8. Isopiestic Determination of the Osmotic and Activity Coefficients of NaCl + SrCl2 + H2O at 298.15 K, and Representation with an Extended Ion-Interaction Model

    SciTech Connect

    Clegg, S L; Rard, J A; Miller, D G

    2004-11-09

    Isopiestic vapor-pressure measurements were made at 298.15 K for aqueous NaCl + SrCl{sub 2} solutions, using NaCl(aq) as the reference standard. The measurements for these ternary solutions were made at NaCl ionic strength fractions of y{sub 1} = 0.17066, 0.47366, and 0.82682 for the water activity range 0.9835 {ge} a{sub w} {ge} 0.8710. Our results, and those from two previous isopiestic studies, were combined and used with previously determined parameters for NaCl(aq) and those for SrCl{sub 2}(aq) determined here to evaluate the mixing parameters{sup S}{Theta}{sub Na,Sr} = (0.0562 {+-} 0.0007) kg {center_dot} mol{sup -1} and {Psi}{sub Na,Sr,Cl} = -(0.00705 {+-} 0.00017) kg{sup 2} {center_dot} mol{sup -2} for an extended form of Pitzer's ion-interaction model. These model parameters are valid for ionic strengths of I {le} 7.0 mol {center_dot} kg{sup -1}, where higher-order electrostatic effects have been included in the mixture model. If the fitting range is extended to the saturated solution molalities, then {sup S}{Theta}{sub Na,Sr} = (0.07885 {+-} 0.00195) kg {center_dot} mol{sup -1} and {Psi}{sub Na,Sr,Cl} = -(0.01230 {+-} 0.00033) kg{sup 2} {center_dot} mol{sup -2}. The extended ion-interaction model parameters obtained from available isopiestic data for SrCl{sub 2}(aq) at 298.15 K yield recommended values of the water activities and osmotic and activity coefficients.

  9. 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. PMID:8083048

  10. 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.

  11. 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.

  12. ECOSYS-87: model calculations of the activity in cattle meat related to deposition time and feeding regimes after a nuclear fallout.

    PubMed

    Riesen, T K; Gottofrey, J; Heiz, H J; Schenker-Wicki, A

    1996-12-01

    The radioecological model ECOSYS-87 was used to evaluate the effect of countermeasures for reducing the ingestion dose by eating cattle meat after an accidental release of radioactive material. Calculations were performed using a database adapted to Swiss conditions for the case that (1) contaminated grass or hay is replaced by clean fodder; (2) the last 100 days before slaughter, taking place one year after an accident, only uncontaminated fodder is given; and (3) alternative feeding regimes are chosen. Seasonal effects were considered by doing all calculations for a deposition at each month of the year. Feeding uncontaminated forage 100 d before slaughter (case 2) proved to be the most effective countermeasure and reduced the integrated activity in meat by 90% to 99%. The effect of replacing contaminated grass (case 1) was less uniform and depended strongly on the time a deposition occurred. In this case the reduction was between 50% and 100% one year after deposition. The substitution of contaminated hay (case 1) was less effective compared to the substitution of grass. The choice of alternative feeding regimes (case 3) led to a reduction of the integrated activity of up to 40% one year after deposition. The present model calculations clearly reveal the importance of the seasonality and demonstrate the usefulness of such calculations as a basis for generating countermeasures in decision support systems. PMID:8919069

  13. ECOSYS-87: Model calculations of the activity in cattle meat related to deposition time and feeding regimes after a nuclear fallout

    SciTech Connect

    Riesen, T.K.; Gottofrey, J.; Heiz, H.J.; Schenker-Wicki, A.

    1996-12-01

    The radioecological model ECOSYS087 was used to evaluate the effect of countermeasures for reducing the ingestion dose by eating cattle meat after an accidental release of radioactive material. Calculations were performed using a database adapted to Swiss conditions for the case that (1) contaminated grass or hay is replaced by clean fodder; (2) the last 100 days before slaughter, taking place one year after an accident, only uncontaminated fodder is given; and (3) alternative feeding regimes are chosen. Seasonal effects were considered by doing all calculations for a deposition at each month of the year. Feeding uncontaminated forage 100 d before slaughter (case 2) proved to be the most effective countermeasure and reduced the integrated activity in meat by 90% to 99%. The effect of replacing contaminated grass (case 1) was less uniform and depended strongly on the time a deposition occurred. In this case the reduction was between 50% and 100% one year after deposition. The substitution of contaminated hay (case 1) was less effective compared to the substitution of grass. The choice of alternative feeding regimes (case 1) was less effective compared to the substitution of grass. The choice of alternative feeding regimes (case 3) led to a reduction of the integrated activity of up to 40% one year after deposition. The present model calculations clearly reveal the importance of the seasonality and demonstrate the usefulness of such calculations as a basis for generating countermeasures in decision support systems. 8 refs., 1 fig., 5 tabs.

  14. Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations

    SciTech Connect

    Govind, Niranjan; Lopata, Kenneth A.; Rousseau, Roger J.; Andersen, Amity; Kowalski, Karol

    2011-11-03

    We have performed detailed ground and excited state calculations of pure and N-doped TiO2 rutile to model and analyze the experimentally observed UV/Vis spectrum. Using our embedding model we have performed both linear-response (LR) and real-time (RT) TDDFT calculations of the excited states of the pure and N-doped systems. We have also studied the lowest excitations using high-level active space equation-of-motion coupled cluster (EOMCC) approaches involving all single and inter-band double excitations. We compare and contrast the nature of the excitations in detail for the pure and doped systems and also provide an analysis of the excited-state density using our RT-TDDFT calculations. Our calculations indicate a lowering of the band gap and verify the role of the N3- states on the observed spectrum of N-doped TiO2 rutile as suggested by experimental findings. Both RT-TDDFT and EOMCC calculations show that the excitations in pure TiO2 are more delocalized compared with the N-doped system.

  15. 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.

  16. MEMS Calculator

    National Institute of Standards and Technology Data Gateway

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

  17. Enhancement of antioxidant activity of green tea epicatechins in β-cyclodextrin cavity: Single-crystal X-ray analysis, DFT calculation and DPPH assay.

    PubMed

    Aree, Thammarat; Jongrungruangchok, Suchada

    2016-10-20

    Green tea catechins are potent antioxidant for prevention of various free radical-related diseases. Their antioxidant properties can be improved by encapsulation in cyclodextrins (CDs). Four inclusion complexes of β-CD with (-)-epicatechin (EC), (-)-epigallocatechin (EGC), (-)-epicatechin gallate (ECG) and (-)-epigallocatechin gallate (EGCG) have been investigated using single-crystal X-ray diffraction analysis combined with full geometry optimization by DFT/B3LYP calculation and the DPPH assay, aiming to deepen the understanding on their structure-antioxidant activity relationship. Scrutinizing the inclusion structures and conformational changes of the four encapsulated epicatechins reveals the common host-guest stabilization scheme and the epicatechin conformational flexibility facilitating the enhancement of activity. Thermodynamic stability order derived from DFT calculation in vacuum fairly agrees with the order of improved antioxidant capacity deduced from the DPPH assay, β-CD-EGCG>β-CD-ECG>β-CD-EGC≈β-CD-EC. PMID:27474665

  18. Chemical bonding and quadrupole splittings of 57Fe Mössbauer spectrum in active sites of oxyhemoglobin as calculated by X α -discrete variation method

    NASA Astrophysics Data System (ADS)

    Yuryeva, E. I.

    2008-07-01

    Results of quantum-chemical X α -discrete variation method ( X α -DVM) calculations of interaction parameters between iron (II) and oxygen molecule in active sites of α- and β-subunits of oxyhemoglobin are presented within three models: without extra electron and in spin-unrestricted mode (model I); without extra electron and in spin-restricted mode (model II); with extra electrons in spin-unrestricted mode (model III). The electronic structure and 57Fe quadrupole splitting Δ E Q for the active site of α- and β-subunits (within model I) and only of the α-subunit (within models II and III) of oxyhemoglobin are calculated. The differences in Δ E Q values for these three models are discussed.

  19. Enhancement of antioxidant activity of green tea epicatechins in β-cyclodextrin cavity: Single-crystal X-ray analysis, DFT calculation and DPPH assay.

    PubMed

    Aree, Thammarat; Jongrungruangchok, Suchada

    2016-10-20

    Green tea catechins are potent antioxidant for prevention of various free radical-related diseases. Their antioxidant properties can be improved by encapsulation in cyclodextrins (CDs). Four inclusion complexes of β-CD with (-)-epicatechin (EC), (-)-epigallocatechin (EGC), (-)-epicatechin gallate (ECG) and (-)-epigallocatechin gallate (EGCG) have been investigated using single-crystal X-ray diffraction analysis combined with full geometry optimization by DFT/B3LYP calculation and the DPPH assay, aiming to deepen the understanding on their structure-antioxidant activity relationship. Scrutinizing the inclusion structures and conformational changes of the four encapsulated epicatechins reveals the common host-guest stabilization scheme and the epicatechin conformational flexibility facilitating the enhancement of activity. Thermodynamic stability order derived from DFT calculation in vacuum fairly agrees with the order of improved antioxidant capacity deduced from the DPPH assay, β-CD-EGCG>β-CD-ECG>β-CD-EGC≈β-CD-EC.

  20. Combined diffusion coefficients for a mixture of three ionized gases

    NASA Astrophysics Data System (ADS)

    Zhang, X. N.; Murphy, A. B.; Li, H. P.; Xia, W. D.

    2014-12-01

    The combined diffusion coefficient method has been demonstrated to greatly simplify the treatment of diffusion in the modelling of thermal plasmas in gas mixtures without loss of accuracy. In this paper, an extension of this method to allow treatment of diffusion of a three-gas mixture has been achieved, provided that the gases are homonuclear and do not react with each other, and satisfy local chemical equilibrium. Formulas for the combined diffusion coefficients are presented, and combined diffusion coefficients for different mixtures of helium, argon and carbon at temperatures up to 30 000 K and at atmosphere pressure are calculated as an example.

  1. An analytical solution for quantum size effects on Seebeck coefficient

    NASA Astrophysics Data System (ADS)

    Karabetoglu, S.; Sisman, A.; Ozturk, Z. F.

    2016-03-01

    There are numerous experimental and numerical studies about quantum size effects on Seebeck coefficient. In contrast, in this study, we obtain analytical expressions for Seebeck coefficient under quantum size effects. Seebeck coefficient of a Fermi gas confined in a rectangular domain is considered. Analytical expressions, which represent the size dependency of Seebeck coefficient explicitly, are derived in terms of confinement parameters. A fundamental form of Seebeck coefficient based on infinite summations is used under relaxation time approximation. To obtain analytical results, summations are calculated using the first two terms of Poisson summation formula. It is shown that they are in good agreement with the exact results based on direct calculation of summations as long as confinement parameters are less than unity. The analytical results are also in good agreement with experimental and numerical ones in literature. Maximum relative errors of analytical expressions are less than 3% and 4% for 2D and 1D cases, respectively. Dimensional transitions of Seebeck coefficient are also examined. Furthermore, a detailed physical explanation for the oscillations in Seebeck coefficient is proposed by considering the relative standard deviation of total variance of particle number in Fermi shell.

  2. Chaotic Calculations.

    ERIC Educational Resources Information Center

    Chenery, Gordon

    1991-01-01

    Uses chaos theory to investigate the nonlinear phenomenon of population growth fluctuation. Illustrates the use of computers and computer programs to make calculations in a nonlinear difference equation system. (MDH)

  3. Turbulent MHD transport coefficients - An attempt at self-consistency

    NASA Technical Reports Server (NTRS)

    Chen, H.; Montgomery, D.

    1987-01-01

    In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.

  4. Virial coefficients of Lennard-Jones mixtures

    NASA Astrophysics Data System (ADS)

    Schultz, Andrew J.; Kofke, David A.

    2009-06-01

    We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones (LJ) mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T =0.6 to T =10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures is studied using the virial equation of state (VEOS) with the calculated coefficients, with particular focus on characterizing the vapor-liquid critical behavior of the mixtures. For three of the mixtures, vapor-liquid coexistence and critical data are available for comparison at only one temperature, while for the fourth we can compare to a critical line. We find that the VEOS provides a useful indication of the presence and location of critical behavior, although in some situations we find need to consider "near-miss" critical behavior, where the classical conditions of criticality are nearly but not exactly satisfied.

  5. Sulfur K-edge XAS and DFT calculations on nitrile hydratase: geometric and electronic structure of the non-heme iron active site.

    PubMed

    Dey, Abhishek; Chow, Marina; Taniguchi, Kayoko; Lugo-Mas, Priscilla; Davin, Steven; Maeda, Mizuo; Kovacs, Julie A; Odaka, Masafumi; Hodgson, Keith O; Hedman, Britt; Solomon, Edward I

    2006-01-18

    The geometric and electronic structure of the active site of the non-heme iron enzyme nitrile hydratase (NHase) is studied using sulfur K-edge XAS and DFT calculations. Using thiolate (RS(-))-, sulfenate (RSO(-))-, and sulfinate (RSO(2)(-))-ligated model complexes to provide benchmark spectral parameters, the results show that the S K-edge XAS is sensitive to the oxidation state of S-containing ligands and that the spectrum of the RSO(-) species changes upon protonation as the S-O bond is elongated (by approximately 0.1 A). These signature features are used to identify the three cysteine residues coordinated to the low-spin Fe(III) in the active site of NHase as CysS(-), CysSOH, and CysSO(2)(-) both in the NO-bound inactive form and in the photolyzed active form. These results are correlated to geometry-optimized DFT calculations. The pre-edge region of the X-ray absorption spectrum is sensitive to the Z(eff) of the Fe and reveals that the Fe in [FeNO](6) NHase species has a Z(eff) very similar to that of its photolyzed Fe(III) counterpart. DFT calculations reveal that this results from the strong pi back-bonding into the pi antibonding orbital of NO, which shifts significant charge from the formally t(2)(6) low-spin metal to the coordinated NO. PMID:16402841

  6. Transport coefficients of He(+) ions in helium.

    PubMed

    Viehland, Larry A; Johnsen, Rainer; Gray, Benjamin R; Wright, Timothy G

    2016-02-21

    This paper demonstrates that the transport coefficients of (4)He(+) in (4)He can be calculated over wide ranges of E/N, the ratio of the electrostatic field strength to the gas number density, with the same level of precision as can be obtained experimentally if sufficiently accurate potential energy curves are available for the X(2)Σu (+) and A(2)Σg (+) states and one takes into account resonant charge transfer. We start by computing new potential energy curves for these states and testing their accuracy by calculating spectroscopic values for the separate states. It is established that the potentials obtained by extrapolation of results from d-aug-cc-pVXZ (X = 6, 7) basis sets using the CASSCF+MRCISD approach are each in exceptionally close agreement with the best potentials available and with experiment. The potentials are then used in a new computer program to determine the semi-classical phase shifts and the transport cross sections, and from these the gaseous ion transport coefficients are determined. In addition, new experimental values are reported for the mobilities of (4)He(+) in (4)He at 298.7 K, as a function of E/N, where careful consideration is given to minimizing various sources of uncertainty. Comparison with previously measured values establishes that only one set of previous data is reliable. Finally, the experimental and theoretical ion transport coefficients are shown to be in very good to excellent agreement, once corrections are applied to account for quantum-mechanical effects. PMID:26896985

  7. Transport coefficients of He+ ions in helium

    NASA Astrophysics Data System (ADS)

    Viehland, Larry A.; Johnsen, Rainer; Gray, Benjamin R.; Wright, Timothy G.

    2016-02-01

    This paper demonstrates that the transport coefficients of 4He+ in 4He can be calculated over wide ranges of E/N, the ratio of the electrostatic field strength to the gas number density, with the same level of precision as can be obtained experimentally if sufficiently accurate potential energy curves are available for the X2Σu+ and A2Σg+ states and one takes into account resonant charge transfer. We start by computing new potential energy curves for these states and testing their accuracy by calculating spectroscopic values for the separate states. It is established that the potentials obtained by extrapolation of results from d-aug-cc-pVXZ (X = 6, 7) basis sets using the CASSCF+MRCISD approach are each in exceptionally close agreement with the best potentials available and with experiment. The potentials are then used in a new computer program to determine the semi-classical phase shifts and the transport cross sections, and from these the gaseous ion transport coefficients are determined. In addition, new experimental values are reported for the mobilities of 4He+ in 4He at 298.7 K, as a function of E/N, where careful consideration is given to minimizing various sources of uncertainty. Comparison with previously measured values establishes that only one set of previous data is reliable. Finally, the experimental and theoretical ion transport coefficients are shown to be in very good to excellent agreement, once corrections are applied to account for quantum-mechanical effects.

  8. 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.

  9. Chemical diffusion coefficient of oxygen in thoria-urania mixed oxide

    NASA Astrophysics Data System (ADS)

    Matsui, Tsuneo; Naito, Keiji

    1985-10-01

    The chemical diffusion coefficients of oxygen ( D˜) in sintered samples of ( Th1- yUy) O2+ x ( y = 0.2 and 0.4) were measured by means of thermogravimetry in the temperature range 1282 ⩽ T ⩽ 1373 K. The defect diffusion coefficients ( Dd) were also calculated from the chemical diffusion coefficients obtained in this study. The activation energies of D˜ or Dd for the two samples ( Th1- yUy) O2+ xwithy = 0.2 and 0.4 were observed to be nearly the same, irrespective of the y value. These activation energies also nearly coincided with those of UO 2+x reported previously, suggesting the presence of a similar diffusion mechanism to that found in UO 2+x. The magnitude of both diffusion coefficients D˜ and Dd of ( Th1- yUy) O2+ x increased with increasing uranium content and approached that of UO 2+x. The increase of Dd of ( Th1- yUy) O2+ x with y value was considered to be due to the increase of both the vibrational frequency of lattice and the entropy change of migration produced by the substitution of a U ion for a Th ion.

  10. Determination of drying kinetics and convective heat transfer coefficients of ginger slices

    NASA Astrophysics Data System (ADS)

    Akpinar, Ebru Kavak; Toraman, Seda

    2016-10-01

    In the present work, the effects of some parametric values on convective heat transfer coefficients and the thin layer drying process of ginger slices were investigated. Drying was done in the laboratory by using cyclone type convective dryer. The drying air temperature was varied as 40, 50, 60 and 70 °C and the air velocity is 0.8, 1.5 and 3 m/s. All drying experiments had only falling rate period. The drying data were fitted to the twelve mathematical models and performance of these models was investigated by comparing the determination of coefficient ( R 2), reduced Chi-square ( χ 2) and root mean square error between the observed and predicted moisture ratios. The effective moisture diffusivity and activation energy were calculated using an infinite series solution of Fick's diffusion equation. The average effective moisture diffusivity values and activation energy values varied from 2.807 × 10-10 to 6.977 × 10-10 m2/s and 19.313-22.722 kJ/mol over the drying air temperature and velocity range, respectively. Experimental data was used to evaluate the values of constants in Nusselt number expression by using linear regression analysis and consequently, convective heat transfer coefficients were determined in forced convection mode. Convective heat transfer coefficient of ginger slices showed changes in ranges 0.33-2.11 W/m2 °C.

  11. Determination of drying kinetics and convective heat transfer coefficients of ginger slices

    NASA Astrophysics Data System (ADS)

    Akpinar, Ebru Kavak; Toraman, Seda

    2015-12-01

    In the present work, the effects of some parametric values on convective heat transfer coefficients and the thin layer drying process of ginger slices were investigated. Drying was done in the laboratory by using cyclone type convective dryer. The drying air temperature was varied as 40, 50, 60 and 70 °C and the air velocity is 0.8, 1.5 and 3 m/s. All drying experiments had only falling rate period. The drying data were fitted to the twelve mathematical models and performance of these models was investigated by comparing the determination of coefficient (R 2), reduced Chi-square (χ 2) and root mean square error between the observed and predicted moisture ratios. The effective moisture diffusivity and activation energy were calculated using an infinite series solution of Fick's diffusion equation. The average effective moisture diffusivity values and activation energy values varied from 2.807 × 10-10 to 6.977 × 10-10 m2/s and 19.313-22.722 kJ/mol over the drying air temperature and velocity range, respectively. Experimental data was used to evaluate the values of constants in Nusselt number expression by using linear regression analysis and consequently, convective heat transfer coefficients were determined in forced convection mode. Convective heat transfer coefficient of ginger slices showed changes in ranges 0.33-2.11 W/m2 °C.

  12. Transport coefficients of gluonic fluid

    SciTech Connect

    Das, Santosh K.; Alam, Jan-e

    2011-06-01

    The shear ({eta}) and bulk ({zeta}) viscous coefficients have been evaluated for a gluonic fluid. The elastic, gg{yields}gg and the inelastic, number nonconserving, gg{yields}ggg processes have been considered as the dominant perturbative processes in evaluating the viscous coefficients to entropy density (s) ratios. Recently the processes: gg{yields}ggg has been revisited and a correction to the widely used Gunion-Bertsch (GB) formula has been obtained. The {eta} and {zeta} have been evaluated for gluonic fluid with the formula recently derived. At large {alpha}{sub s} the value of {eta}/s approaches its lower bound, {approx}1/4{pi}.

  13. Isopiestic Determination of the Osmotic and Activity Coefficients of Li2SO4(aq) at T = 298.15 and 323.15 K, and Representation with an Extended Ion-interaction (Pitzer) model

    SciTech Connect

    Rard, J A; Clegg, S L; Palmer, D A

    2007-01-03

    Isopiestic vapor-pressure measurements were made for Li{sub 2}SO{sub 4}(aq) from 0.1069 to 2.8190 mol {center_dot} kg{sup -1} at 298.15 K, and from 0.1148 to 2.7969 mol {center_dot} kg{sup -1} at 323.15 K, with NaCl(aq) as the reference standard. Published thermodynamic data for this system were reviewed, recalculated for consistency, and critically assessed. The present results and the more reliable published results were used to evaluate the parameters of an extended version of Pitzer's ion-interaction model with an ionic-strength dependent third virial coefficient, as well as those of the standard Pitzer model, for the osmotic and activity coefficients at both temperatures. Published enthalpies of dilution at 298.15 K were also analyzed to yield the parameters of the ion-interaction models for the relative apparent molar enthalpies of dilution. The resulting models at 298.15 K are valid to the saturated solution molality of the thermodynamically stable phase Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O(cr). Solubilities of Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O(cr) at 298.15 K were assessed, and the selected value of m(sat.) = 3.13 {+-} 0.04 mol {center_dot} kg{sup -1} was used to evaluate the thermodynamic solubility product K{sub s}(Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O, cr, 298.15 K) = (2.62 {+-} 0.19) and a CODATA-compatible standard molar Gibbs energy of formation {Delta}{sub f}G{sub m}{sup o} (Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O, cr, 298.15 K) = -(1564.6 {+-} 0.5) kJ {center_dot} mol{sup -1}.

  14. 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.

  15. Effects of problem size and arithmetic operation on brain activation during calculation in children with varying levels of arithmetical fluency.

    PubMed

    De Smedt, Bert; Holloway, Ian D; Ansari, Daniel

    2011-08-01

    Most studies on mathematics learning in the field of educational neuroscience have focused on the neural correlates of very elementary numerical processing skills in children. Little is known about more complex mathematical skills that are formally taught in school, such as arithmetic. Using functional magnetic resonance imaging, the present study investigated how brain activation during single-digit addition and subtraction is modulated by problem size and arithmetic operation in 28 children aged 10-12 years with different levels of arithmetical fluency. Commensurate with adult data, large problems and subtractions activated a fronto-parietal network, including the intraparietal sulci, the latter of which indicates the influence of quantity-based processes during procedural strategy execution. Different from adults, the present findings revealed that particularly the left hippocampus was active during the solution of those problems that are expected to be solved by means of fact retrieval (i.e. small problems and addition), suggesting a specific role of the hippocampus in the early stages of learning arithmetic facts. Children with low levels of arithmetical fluency showed higher activation in the right intraparietal sulcus during the solution of problems with a relatively small problem size, indicating that they continued to rely to a greater extent on quantity-based strategies on those problems that the children with relatively higher arithmetical fluency already retrieved from memory. This might represent a neural correlate of fact retrieval impairments in children with mathematical difficulties. PMID:21182966

  16. 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…

  17. Extracting electron backscattering coefficients from backscattered electron micrographs

    SciTech Connect

    Zupanic, F.

    2010-12-15

    Electron backscattering micrographs possess the so-called Z-contrast, carrying information about the chemical compositions of phases present in microstructures. The intensity at a particular point in the backscattered electron micrograph is proportional to the signal detected at a corresponding point in the scan raster, which is, in turn, proportional to the electron backscattering coefficient of a phase at that point. This article introduces a simple method for extracting the electron backscattering coefficients of phases present in the microstructure, from the backscattered electron micrographs. This method is able to convert the micrograph's greyscale to the backscattering-coefficient-scale. The prerequisite involves the known backscattering coefficients for two phases in the micrograph. In this way, backscattering coefficients of other phases can be determined. The method is unable to determine the chemical compositions of phases or the presence of an element only from analysing the backscattered electron micrograph. Nevertheless, this method was found to be very powerful when combined with energy dispersive spectroscopy, and the calculations of backscattering coefficients. - Research Highlights: {yields}A simple method for extracting the electron backscattering coefficients {yields}The prerequisite is known backscattering coefficients for two phases {yields}The information is complementary to the EDS-results. {yields}This method is especially useful when a phase contains a light element (H, Li, Be, and B)

  18. Binary-YORP Coefficients for Known Asteroid Shapes

    NASA Astrophysics Data System (ADS)

    McMahon, Jay W.; Scheeres, D. J.

    2012-10-01

    The binary YORP (bYORP) effect has been hypothesized to be a significant factor in the evolution of near-Earth binary asteroid systems (Cuk and Burns, Icarus, v.176, pp.418-431, 2005; McMahon and Scheeres, CMDA, v.106, pp.261-300, 2010). However, understanding of the coefficient values for realistic asteroid shapes is lacking due to the small number of shape models available for the generally smaller secondary asteroids. Until now, we have only calculated the coefficients based on the shape of 1999 KW4 Beta, although various studies by other authors have computed coefficients for artificially generated asteroids based on Gaussian Spheres and some shape models without self-shadowing (Steinberg and Sari, The Astronomical Journal, v.141, pp.55-64, 2011). We also scaled the 1999 KW4 Beta coefficients to other binary systems with no knowledge of the other systems' secondary shapes in order to make evolutionary predictions (McMahon and Scheeres, Icarus Vol. 209, pp 494-509, 2010). In this study, we compute the bYORP coefficient for a range of asteroid shapes, using these as a stand-in for actual secondaries. This allows us to circumvent the lack of information on binary asteroid secondaries and to develop a richer database of realistic coefficients. While this approach may miss some key features of binary secondaries, at the least it provides some statistics on the expected variability of the bYORP coefficient. We analyze all available asteroid shape models on the PDS-SBN, including radar-based shape models and models estimated from past spacecraft missions. The coefficients are computed with an updated algorithm that includes the effects of self-shadowing. We also present the coefficients for perturbed versions of the available shape models, which give effective error bars to the computed coefficients due to inexact shape models. Finally, we discuss the dynamical implications of the derived bYORP coefficients on binary asteroid evolution.

  19. MEASUREMENT AND CALCULATION OF RADIONUCLIDE ACTIVITIES IN SAVANNAH RIVER SITE HIGH LEVEL WASTE SLUDGE FOR ACCEPTANCE OF DEFENSE WASTE PROCESSING FACILITY GLASS IN A FEDERAL REPOSITORY

    SciTech Connect

    Bannochie, C; David Diprete, D; Ned Bibler, N

    2008-12-31

    This paper describes the results of the analyses of High Level Waste (HLW) sludge slurry samples and of the calculations necessary to decay the radionuclides to meet the reporting requirement in the Waste Acceptance Product Specifications (WAPS) [1]. The concentrations of 45 radionuclides were measured. The results of these analyses provide input for radioactive decay calculations used to project the radionuclide inventory at the specified index years, 2015 and 3115. This information is necessary to complete the Production Records at Savannah River Site's Defense Waste Processing Facility (DWPF) so that the final glass product resulting from Macrobatch 5 (MB5) can eventually be submitted to a Federal Repository. Five of the necessary input radionuclides for the decay calculations could not be measured directly due to their low concentrations and/or analytical interferences. These isotopes are Nb-93m, Pd-107, Cd-113m, Cs-135, and Cm-248. Methods for calculating these species from concentrations of appropriate other radionuclides will be discussed. Also the average age of the MB5 HLW had to be calculated from decay of Sr-90 in order to predict the initial concentration of Nb-93m. As a result of the measurements and calculations, thirty-one WAPS reportable radioactive isotopes were identified for MB5. The total activity of MB5 sludge solids will decrease from 1.6E+04 {micro}Ci (1 {micro}Ci = 3.7E+04 Bq) per gram of total solids in 2008 to 2.3E+01 {micro}Ci per gram of total solids in 3115, a decrease of approximately 700 fold. Finally, evidence will be given for the low observed concentrations of the radionuclides Tc-99, I-129, and Sm-151 in the HLW sludges. These radionuclides were reduced in the MB5 sludge slurry to a fraction of their expected production levels due to SRS processing conditions.

  20. Why does the G117H mutation considerably improve the activity of human butyrylcholinesterase against sarin? Insights from quantum mechanical/molecular mechanical free energy calculations.

    PubMed

    Yao, Yuan; Liu, Junjun; Zhan, Chang-Guo

    2012-11-01

    Human butyrylcholinesterase (BChE) is recognized as the most promising bioscavenger for organophosphorus (OP) warfare nerve agents. The G117H mutant of human BChE has been identified as a potential catalytic bioscavenger with a remarkably improved activity against OP nerve agents such as sarin, but it still does not satisfy the clinical use. For further design of the higher-activity mutants against OP nerve agents, it is essential to understand how the G117H mutation improves the activity. The reaction mechanisms and the free energy profiles for spontaneous reactivation of wild-type BChE and its G117H mutant phosphorylated by sarin have been explored, in this study, by performing first-principles quantum mechanical/molecular mechanical free energy calculations, and the remarkable role of the G117H mutation on the activity has been elucidated. For both the wild-type and G117H mutant enzymes, H438 acts as a general base to initiate the spontaneous reactivation that consists of two reaction steps: the nucleophilic attack at the phosphorus by a water molecule and decomposition of the pentacoordinated phosphorus intermediate. The calculated overall free energy barriers, i.e., 30.2 and 23.9 kcal/mol for the wild type and G117H mutant, respectively, are in good agreement with available experimental kinetic data. On the basis of the calculated results, the mutated residue (H117 in the G117H mutant) cannot initiate the spontaneous reactivation as a general base. Instead, it skews the oxyanion hole and makes the phosphorus more open to the nucleophilic water molecule, resulting in a remarkable change in the rate-determining step and significantly improved catalytic activity of human BChE. PMID:23092211