Molecular radiotherapy: The NUKFIT software for calculating the time-integrated activity coefficient
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
Calculator program set up for film coefficients
Gracey, J.O.; Teter, D.L.
1982-11-15
Describes a mechanized computation scheme for the film coefficients used in heat transfer calculations designed for the Texas Instruments TI-59 programmable calculator. Presents tables showing application conditions (small diagram included) and the corresponding heat transfer equations for 10 heat flow situations; symbols used; user instructions, a complete film coefficient program; and storage assignments. Example problem and corresponding printout are given.
Code System to Calculate Correlation & Regression Coefficients.
Energy Science and Technology Software Center (ESTSC)
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.
Calculation of self-diffusion coefficients in iron
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.
Myint, P. C.; Hao, Y.; Firoozabadi, A.
2015-03-27
Thermodynamic property calculations of mixtures containing carbon dioxide (CO_{2}) 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 CO_{2} 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 CO_{2}, pure water, and both CO_{2}-rich and aqueous (H_{2}O-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 CO_{2}. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H_{2}O-CO_{2}-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.
A Computer for Calculating Kendall's Rank Correlation Coefficients
ERIC Educational Resources Information Center
Roberge, James J.
1970-01-01
A program for calculating Kendall's tau-a, tau-b, partial tau, coefficient of concordance, coefficient of consistence, and coefficient of agreement is presented. In addition, the program provides tests of significance for each of the coefficients except partial tau. (DG)
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
Calculation of fusion product angular correlation coefficients for fusion plasmas
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.
Calculation of Thermal Conductivity Coefficients for Magnetized Neutron Star
NASA Astrophysics Data System (ADS)
Glushikhina, M. V.; Bisnovatyi-Kogan, G. S.
2015-01-01
The coefficients that determine the electron heat transfer and diffusion in the crust of neutron stars are calculated on the basis of a solution of the Boltzmann equation with allowance for degeneracy.
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.
Calculation and application of combined diffusion coefficients in thermal plasmas.
Murphy, Anthony B
2014-01-01
The combined diffusion coefficient method is widely used to treat the mixing and demixing of different plasma gases and vapours in thermal plasmas, such as welding arcs and plasma jets. It greatly simplifies the treatment of diffusion for many gas mixtures without sacrificing accuracy. Here, three subjects that are important in the implementation of the combined diffusion coefficient method are considered. First, it is shown that different expressions for the combined diffusion coefficients, arising from different definitions for the stoichiometric coefficients that assign the electrons to the two gases, are equivalent. Second, an approach is presented for calculating certain partial differential terms in the combined temperature and pressure diffusion coefficients that can cause difficulties. Finally, a method for applying the combined diffusion coefficients in computational models, which typically require diffusion to be expressed in terms of mass fraction gradients, is given. PMID:24603457
Calculation and application of combined diffusion coefficients in thermal plasmas
Murphy, Anthony B.
2014-01-01
The combined diffusion coefficient method is widely used to treat the mixing and demixing of different plasma gases and vapours in thermal plasmas, such as welding arcs and plasma jets. It greatly simplifies the treatment of diffusion for many gas mixtures without sacrificing accuracy. Here, three subjects that are important in the implementation of the combined diffusion coefficient method are considered. First, it is shown that different expressions for the combined diffusion coefficients, arising from different definitions for the stoichiometric coefficients that assign the electrons to the two gases, are equivalent. Second, an approach is presented for calculating certain partial differential terms in the combined temperature and pressure diffusion coefficients that can cause difficulties. Finally, a method for applying the combined diffusion coefficients in computational models, which typically require diffusion to be expressed in terms of mass fraction gradients, is given. PMID:24603457
Finding All Coefficients of a Polynomial with One Calculation.
ERIC Educational Resources Information Center
Satianov, Pavel
2003-01-01
The values of a polynomial with integer coefficients can be computed using a graphing calculator, but it is impossible to see the formula itself. Suggests finding this formula from numerical data and describes the unusual way to solve this problem with one calculation only. (Author/NB)
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.
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…
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.
Calculations of accommodation coefficients for diatomic molecular gases.
Ambaye, Hailemariam; Manson, J R
2006-03-01
A theoretical study of energy and momentum accommodation coefficients and reduced force coefficients for molecular gases exchanging energy with surfaces has been carried out. The theoretical model uses classical mechanics for describing translational and rotational motions while internal molecular vibrational modes are treated quantum mechanically. Calculations for diatomic molecular gases are compared with recent measurements using hypersonic beams of N2 incident on SiO2 layers deposited on Kapton substrates. The theory gives good qualitative predictions of the behavior of the various accommodation coefficients as functions of the available experimentally controllable parameters such as incident translational energy, incident beam angle, molecular and surface masses, and surface temperature. Quantitative comparisons with measurements for energy and normal momentum accommodation indicate that these experiments can be used to obtain basic physical information about the molecule-surface interaction such as the physisorption potential well depth and the extent of surface roughness. PMID:16605510
SCALE Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations
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
Calculation of Diffusion Coefficients from Bounce Resonance with Magnetosonic Waves
NASA Astrophysics Data System (ADS)
Tao, X.; Li, X.; Lu, Q.; Dai, L.
2015-12-01
Theoretical bounce resonance diffusion coefficients for interactions between electrons and magnetosonic waves are calculated and validated using guiding-center test particle simulations. First, we compare the theoretical diffusion coefficients of Roberts and Schulz with test particle simulations and find perfect agreement. However, the theoretical diffusion coefficients of Roberts and Schulz assume waves to be present on the whole trajectories of particles; therefore, they are not directly applicable to magnetosonic waves, which are found to be confined to equatorial regions from observations. Second, we derive a new set of bounce-resonance diffusion coefficients, taking into consideration the equatorial confinement of magnetosonic waves. These new diffusion coefficients are also validated by test particle simulations. Using a previously published magnetosonic wave model, our results demonstrate that bounce-resonance diffusion mainly results in strong pitch angle scattering of energetic electrons even with a moderate wave amplitude of 50 pT. We conclude that bounce-resonance diffusion plays an important role in relativistic electron dynamics and should be incorporated into global radiation belt modeling.
New calculations of neutron kerma coefficients and dose equivalent.
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
Transport coefficients in diamond from ab-initio calculations
NASA Astrophysics Data System (ADS)
Löfâs, Henrik; Grigoriev, Anton; Isberg, Jan; Ahuja, Rajeev
2013-03-01
By combining the Boltzmann transport equation with ab-initio electronic structure calculations, we obtain transport coefficients for boron-doped diamond. We find the temperature dependence of the resistivity and the hall coefficients in good agreement with experimental measurements. Doping in the samples is treated via the rigid band approximation and scattering is treated in the relaxation time approximation. In contrast to previous results, the acoustic phonon scattering is the dominating scattering mechanism for the considered doping range. At room temperature, we find the thermopower, S, in the range 1-1.6 mV/K and the power factor, S2σ, in the range 0.004-0.16 μW /cm K2.
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.)
Program for calculating SU(4) Clebsch Gordan coefficients
NASA Astrophysics Data System (ADS)
Kuhn, Markus; Walliser, Hans
2008-11-01
The SU(4) Clebsch-Gordan coefficients of the decomposition {N}⊗{N}→{N} are calculated for arbitrary irreducible representations {N}, {N} and {N}. They are efficiently computed for the group chain SU(4) ⊃ SU(3)×U(1) ⊃ SU(2)×U(1) ⊃ U(1) using the eigenfunction method along with recurrence relations. Program summaryProgram title: CGSU4 Catalogue identifier: AEBL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBL_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.: 2847 No. of bytes in distributed program, including test data, etc.: 23 794 Distribution format: tar.gz Programming language: Fortran 95 Computer: Personal computer Operating system: Linux, Windows RAM: 2 MB Classification: 4.2 Subprograms used: ACRM_v1_0; Title: SU(3) [1] Nature of problem: The SU(4) Clebsch-Gordan coefficients according to the group chain SU(4) ⊃ SU(3) × U(1) ⊃ SU(2) × U(1) ⊃ U(1) are calculated for arbitrary couplings. Solution method: The eigenfunctions method in combination with recurrence relations is used to generate tables of the SU(4) ⊃ SU(3) × U(1) isoscalar factors for the decomposition {N}⊗{N}→{ with the multiplicity label γ. The SU(4) Clebsch-Gordan coefficients are then composed by these isoscalar factors and SU(3) Clebsch-Gordan coefficients according to the Racah factorization lemma. Restrictions: The dimensions of the involved representations are limited by the size of the arrays defined in the program. Additional comments: If many Clebsch-Gordan coefficients are needed for the same decomposition {N}⊗{N}→{, the running time is significantly reduced if the table of isoscalar factors is calculated only once. The SU(3) code [1] and the code for eigen, a matrix diagonalization program (IBM scientific subroutine package) are included in the
Calculations of effective recombination coefficients for nebular astrophysics
NASA Astrophysics Data System (ADS)
Fang, Xuan; Liu, Xiaowei; Storey, Pete J.
2015-08-01
In the seemingly well established field of nebular astrophysics, there has been a long-standing dichotomy in plasma diagnostics and heavy elemental abundance determinations using the traditional method based on collisionally excited lines on the one hand, and optical recombination lines/continua, on the other. Several mechanisms have been proposed to explain this fundamental problem. Deep spectroscopy and recombination line analysis of emission line nebulae (planetary nebulae and H II regions) in the past decade have pointed to the existence of another previously unknown component of cold, H-deficient material as the culprit. Better constraints are needed on the physical conditions (electron temperature and density), chemical composition, mass, and spatial distribution of the postulated H-deficient inclusions in order to unravel their astrophysical origins. This requires knowledge of the relevant atomic parameters, most importantly the effective recombination coefficients of abundant heavy element ions, such as C II, O II, N II, and Ne II, appropriate for the physical conditions prevailing in those cold inclusions (e.g., electron temperature Te < 1000 K).In this contribution, I will introduce the creation of new effective recombination coefficients for the heavy element optical recombination lines, and review the recent progress in nebular astrophysics since the availability of new and high-quality atomic data. I will also present our new calculations of the effective recombination coefficients for the Ne II recombination line spectrum.
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.
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.
Fuel temperature reactivity coefficient calculation by Monte Carlo perturbation techniques
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)
Calculation of distribution coefficients for radionuclides in soils and sediments
Puigdomenech, I.; Bergstroem, U.
1995-01-01
The turnover of radionuclides in parts of the biosphere is usually modeled by use of a sorption distribution coefficient, K{sub d}. Its value has a large influence on calculated concentrations of long-lived radionuclides found in reservoirs, which are important for doses to humans. Sorption is due to several processes and a variety of physical and chemical interactions. In the commonly used K{sub d}-methodology. however, these processes were usually not considered explicitly. Additionally, many K{sub d} values were obtained from laboratory experiments from the geosphere, the conditions of which differ from those prevailing in the biosphere. The main objective of this work was to extend the knowledge about the theoretical background for calculation of K{sub d} values. To achieve this objective, theoretical models for ion exchange and surface complexation were adapted to simulation under biospheric conditions. Elements studied were Cs, Ra, Np, U, and Pu. The results show that a triple-layer surface complexation model may be used to estimate K{sub d} values for actinides as functions of some chemical parameters, such as pH and the redox potential (E{sub H}). An area of application is performance assessment of radioactive waste repositories. 59 refs., 7 figs., 3 tabs.
Calculation of distribution coefficients for Radionuclides in soils and sediments
Puigdomenech, I.; Bergstrom, U.
1995-10-01
The turnover of radionuclides in parts of the biosphere is usually modeled by use of a sorption distribution coefficient, K{sub a}. Its value has a large influence on calculated concentrations of long-lived radionuclides found in reservoirs, which are important for doses to humans. Sorption is due to several processes and a variety of physical and chemical interactions (e.g., surface complexation and ion exchange). In the commonly used K{sub d}-methodology, however, these processes were usually not considered explicitly. Additionally, many K{sub d} values were obtained from laboratory experiments or from the geosphere, the conditions of which differ from those prevailing in the biosphere. The main objective of this work was to extend the knowledge about the theoretical background for calculation of K{sub d} values. To achieve this objective, theoretical models for ion exchange and surface complexation were adapted to simulation under biospheric conditions. Elements studied were Cs, Ra, Np, U and Pu. The results show that a triple-layer surface complexation model may be used to estimate K{sub d} values for actinides as functions of some chemical parameters, such as pH and the redox potential (E{sub H}). An area of application is performance assessment of radioactive waste repositories.
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
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
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.
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.
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.
Activity coefficient of aqueous sodium bicarbonate
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 CO_{2} above such solutions. With the development of reliable equations for the thermodynamic properties of mixed electrolytes, it is possible to determine the parameters for NaHCO_{3} from cell measurements or NaCl-NaHCO_{3} 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 KHCO_{3}.
Calculation of coupling coefficients for equations of multipoint kinetics
NASA Astrophysics Data System (ADS)
Ioannisian, M. V.
2013-12-01
The multipoint kinetics equations for fission reaction rate are developed. The algorithm for computation of coupling coefficients is implemented within the MCU-5 code. Results from approbation of the method using the model problem and experimental data are presented.
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.
Calculations of radar backscattering coefficient of vegetation-covered soils
NASA Technical Reports Server (NTRS)
Mo, T.; Schmugge, T. J.; Jackson, T. J. (Principal Investigator)
1983-01-01
A model for simulating the measured backscattering coefficient of vegetation-covered soil surfaces includes both coherent and incoherent components of the backscattered radar pulses from a rough sil surface. The effect of vegetation canopy scattering is also incorporated into the model by making the radar pulse subject to two-way attenuation and volume scattering when it passes through the vegetation layer. Model results agree well with the measured angular distributions of the radar backscattering coefficient for HH polarization at the 1.6 GHz and 4.75 GHz frequencies over grass-covered fields. It was found that the coherent scattering component is very important at angles near nadir, while the vegetation volume scattering is dominant at incident angles 30 degrees.
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
Continuous-energy eigenvalue sensitivity coefficient calculations in TSUNAMI-3D
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)
Development of a SCALE Tool for Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations
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.
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.
Activities: More Calculator Capers.
ERIC Educational Resources Information Center
Schmalz, Rosemary
1983-01-01
Provided is an activity designed to give grades 7-12 students opportunities to discover numerical patterns and to derive general conclusions from observing data. The activity focuses attention on patterns in products such as 33x34, 333x334, and 3333x3334. Three worksheets and answers are included. (JN)
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.
NASA Astrophysics Data System (ADS)
Ebru Ermis, Elif; Celiktas, Cuneyt
2015-07-01
Calculations of gamma-ray mass attenuation coefficients of various detector materials (crystals) were carried out by means of FLUKA Monte Carlo (MC) method at different gamma-ray energies. NaI, PVT, GSO, GaAs and CdWO4 detector materials were chosen in the calculations. Calculated coefficients were also compared with the National Institute of Standards and Technology (NIST) values. Obtained results through this method were highly in accordance with those of the NIST values. It was concluded from the study that FLUKA MC method can be an alternative way to calculate the gamma-ray mass attenuation coefficients of the detector materials.
Calculation of combined diffusion coefficients in SF{sub 6}-Cu mixtures
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.
Calculation of stiffness and damping coefficients for elastically supported gas foil bearings
NASA Technical Reports Server (NTRS)
Peng, J.-P.; Carpino, M.
1993-01-01
The stiffness and damping coefficients of an elastically supported gas foil bearing are calculated. A perfect gas is used as the lubricant, and its behavior is described by the Reynolds equation. The structural model consists only of an elastic foundation. The fluid equations and the structural equations are coupled. A perturbation method is used to obtain the linearized dynamic coefficient equations. A finite difference formulation has been developed to solve for the four stiffness and the four damping coefficients. The effect of the bearing compliance on the dynamic coefficients is discussed in this paper.
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)
NASA Astrophysics Data System (ADS)
Prel, P.
1991-12-01
A three dimensional method for calculating the concentration coefficients of water droplets, its general principles, as well as the details of the calculating computer programs that were used, are described. The applications are presented for locating probes on the Airbus 340 and ATR 72 airplanes, mainly showing the effect of the drop diameter on the measured concentration.
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.
Taguchi, M. )
1992-11-01
A method for calculating the neoclassical transport coefficients in a nonaxisymmetric multispecies plasma is developed by employing a momentum conserving collision operator. In this method, the parallel current, and the radial particle and heat fluxes are expressed in terms of the transport coefficients which can be obtained by solving the drift kinetic equations with the pitch-angle scattering collision operator. These expressions can be easily incorporated into the existing numerical codes including the pitch-angle scattering collisions only.
Improved method for calculating neoclassical transport coefficients in the banana regime
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%.
Comparison of ICRF-Induced Ion Diffusion Coefficients Calculated with the DC and AORSA Codes
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.
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.
Calculation of the coefficient and dynamics of water diffusion in graphite joints
NASA Astrophysics Data System (ADS)
Wang, Jun; Liu, Wen-Bin
2006-06-01
The coefficient and dynamics of water diffusion in adhesive-graphite joints were calculated insitu with energy dispersive X-ray (EDX) analysis, a method that is significantly simpler than elemental analysis. Water diffusion coefficient and dynamics of adhesive-graphite joints treated by different surface treatment menthods were also investigated. Calculation results indicated that the water diffusion rate in adhesive-graphite joints treated by sandpaper was higher than that treated by chemical oxidation or by silane couple agent. Also the durability of graphite joints treated by coupling agent is superior to that treated by chemical oxidation or sandpaper burnishing.
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.
A 3-dimensional finite-difference method for calculating the dynamic coefficients of seals
NASA Technical Reports Server (NTRS)
Dietzen, F. J.; Nordmann, R.
1989-01-01
A method to calculate the dynamic coefficients of seals with arbitrary geometry is presented. The Navier-Stokes equations are used in conjunction with the k-e turbulence model to describe the turbulent flow. These equations are solved by a full 3-dimensional finite-difference procedure instead of the normally used perturbation analysis. The time dependence of the equations is introduced by working with a coordinate system rotating with the precession frequency of the shaft. The results of this theory are compared with coefficients calculated by a perturbation analysis and with experimental results.
The analytical Scheme calculator for angular momentum coupling and recoupling coefficients
NASA Astrophysics Data System (ADS)
Deveikis, A.; Kuznecovas, A.
2005-10-01
We describe a Scheme implementation of the interactive environment to calculate analytically the Clebsch-Gordan coefficients, Wigner 6 j and 9 j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The orthogonality conditions for considered coefficients are implemented. The program provides a fast and exact calculation of the coefficients for large values of quantum angular momenta. Program summaryTitle of program:Scheme2Clebsch Catalogue number:ADWC Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWC Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:none Computer for which the program is designed:Any Scheme-capable platform Operating systems under which the program has been tested: Windows 2000 Programming language used:Scheme Memory required to execute with typical data:50 MB (≈ size of DrScheme, version 204) No. of lines in distributed program, including test data, etc.: 2872 No. of bytes in distributed program, including test data, etc.: 109 396 Distribution format:tar.gz Nature of physical problem:The accurate and fast calculation of the angular momentum coupling and recoupling coefficients is required in various branches of quantum many-particle physics. The presented code provides a fast and exact calculation of the angular momentum coupling and recoupling coefficients for large values of quantum angular momenta and is based on the GNU Library General Public License PLT software http://www.plt-scheme.org/. Method of solution:A direct evaluation of sum formulas. A general angular momentum recoupling coefficient for an arbitrary number of (integer or half-integer) angular momenta is expressed as a sum over products of the Clebsch-Gordan coefficients. Restrictions on the complexity of the problem:Limited only by the DrScheme implementation used to run the program. No limitation inherent in the code. Typical running time:The Clebsch
Iman, R.L.; Shortencarier, M.J.; Johnson, J.D.
1985-06-01
This document is for users of a computer program developed by the authors at Sandia National Laboratories. The computer program is designed to be used in conjunction with sensitivity analyses of complex computer models. In particular, this program is most useful in analyzing input-output relationships when the input has been selected using the Latin hypercube sampling program developed at Sandia (Iman and Shortencarier, 1984). The present computer program calculates the partial correlation coefficients and/or the standardized regression coefficients from the multivariate input to, and output from, a computer model. These coefficients can be calculated on either the original observations or on the ranks of the original observations. The coefficients provide alternative measures of the relative contribution (importance) of each of the various inputs to the observed output variations. Relationships between the coefficients and differences in their interpretations are identified. If the computer model output has an associated time or spatial history then the computer program will generate a graph of the coefficients over time or space for each input-variable, output-variable combination of interest, thus indicating the importance of each input over time or space. The computer program is user-friendly and written in FORTRAN 77 to facilitate portability.
Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water.
Bannan, Caitlin C; Calabró, Gaetano; Kyu, Daisy Y; Mobley, David L
2016-08-01
Partition coefficients describe how a solute is distributed between two immiscible solvents. They are used in drug design as a measure of a solute's hydrophobicity and a proxy for its membrane permeability. We calculate partition coefficients from transfer free energies using molecular dynamics simulations in explicit solvent. Setup is done by our new Solvation Toolkit which automates the process of creating input files for any combination of solutes and solvents for many popular molecular dynamics software packages. We calculate partition coefficients between octanol/water and cyclohexane/water with the Generalized AMBER Force Field (GAFF) and the Dielectric Corrected GAFF (GAFF-DC). With similar methods in the past we found a root-mean-squared error (RMSE) of 6.3 kJ/mol in hydration free energies which would correspond to an error of around 1.6 log units in partition coefficients if solvation free energies in both solvents were estimated with comparable accuracy. Here we find an overall RMSE of about 1.2 log units with both force fields. Results from GAFF and GAFF-DC seem to exhibit systematic biases in opposite directions for calculated cyclohexane/water partition coefficients. PMID:27434695
Improved First-Principles Calculation of the Third Virial Coefficient of Helium
Garberoglio, Giovanni; Moldover, Michael R.; Harvey, Allan H.
2011-01-01
We employ state-of-the-art pair and three-body potentials with path-integral Monte Carlo (PIMC) methods to calculate the third density virial coefficient C(T) for helium. The uncertainties are much smaller than those of the best experimental results, and approximately one-fourth the uncertainty of our previous work. We have extended our results in temperature down to 2.6 K, incorporating the effect of spin statistics that become important below approximately 7 K. Results are given for both the 3He and 4He isotopes. We have also performed PIMC calculations of the third acoustic virial coefficient γa; our calculated values compare well with the limited experimental data available. A correlating equation for C(T) of 4He is presented; differentiation of this equation provides a reliable and simpler way of calculating γa. PMID:26989595
On the Calculation of Anisotropic Extinction Coefficients for Rigid Fibrous Ceramic Insulations
NASA Technical Reports Server (NTRS)
Marshall, Jochen; Milos, Frank
1995-01-01
The specific anisotropic extinction coefficient e* couples the effective Radiative properties of a fibrous insulation into the radiation diffusion equation. This coefficient can be calculated using Mie scattering theory if fiber diameters, refractive indices and fiber orientation distributions are known. In general, fiber orientation distributions are not readily accessible and past calculations have considered fibers as either randomly distributed or normal to the heat flow direction. In certain rigid fibrous ceramic insulations neither of these cases apply well and a simple procedure is described for approximating e* from values calculated for the random and normal orientation cases. The intrinsic error associated with this scaling procedure is investigated. Numerical computations for several test structures and fiber materials show the average error to be less than 5% for net heat flux and radiation conductivity calculations.
NASA Technical Reports Server (NTRS)
Diederich, Franklin W; Zlotnick, Martin
1955-01-01
Spanwise lift distributions have been calculated for nineteen unswept wings with various aspect ratios and taper ratios and with a variety of angle-of-attack or twist distributions, including flap and aileron deflections, by means of the Weissinger method with eight control points on the semispan. Also calculated were aerodynamic influence coefficients which pertain to a certain definite set of stations along the span, and several methods are presented for calculating aerodynamic influence functions and coefficients for stations other than those stipulated. The information presented in this report can be used in the analysis of untwisted wings or wings with known twist distributions, as well as in aeroelastic calculations involving initially unknown twist distributions.
NASA Technical Reports Server (NTRS)
Miller, R. D.; Anderson, L. R.
1979-01-01
The LOADS program L218, a digital computer program that calculates dynamic load coefficient matrices utilizing the force summation method, is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: translational and rotational accelerations, velocities, and displacements; panel aerodynamic forces; net panel forces; shears and moments. Program usage and a brief description of the analysis used are presented. A description of the design and structure of the program to aid those who will maintain and/or modify the program in the future is included.
A New Model to Calculate Friction Coefficients and Shear Stresses in Thermal Drilling
Qu, Jun; Blau, Peter Julian
2008-01-01
A new analytical model for thermal drilling (also known as friction drilling) has been developed. The model distinguishes itself from recent work of other investigators by improving on two aspects: (1) the new model defines material plastic flow in terms of the yield in shear rather than the yield in compression, and (2) it uses a single, variable friction coefficient instead of assuming two unrelated friction coefficients in fixed values. The time dependence of the shear stress and friction coefficient at the hole walls, which cannot be measured directly in thermal drilling, can be calculated using this model from experimentally-measured values of the instantaneous thrust force and torque. Good matches between the calculated shear strengths and the handbook values for thermally drilling low carbon steel confirm the model's validity.
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.
Calculation of conversion coefficients for clinical photon spectra using the MCNP code.
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
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.
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…
Invariant-theoretic method for calculating Clebsch-Gordan coefficients for space groups
Aizenberg, A.Ya.; Gufan, Yu.M.
1995-03-01
A new invariant-theoretic method to directly calculate Clebsch-Gordan coefficients for space and point groups representations is proposed. The method is exemplified with the space groups O{sub h}{sup 5} and D{sub 6h}{sup 1}. 34 refs.
Calculation of the mass transfer coefficient for the combustion of a carbon particle
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)
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 (
Calculation of heat transfer coefficients at the ingot surface during DC casting
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.
New features of the IC(4) code and comparison of internal conversion coefficient calculations.
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
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.
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.
Path-integral calculation of the third virial coefficient of quantum gases at low temperatures
Garberoglio, Giovanni; Harvey, Allan H.
2011-04-07
We derive path-integral expressions for the second and third virial coefficients of monatomic quantum gases. Unlike previous work that considered only Boltzmann statistics, we include exchange effects (Bose-Einstein or Fermi-Dirac statistics). We use state-of-the-art pair and three-body potentials to calculate the third virial coefficient of {sup 3}He and {sup 4}He in the temperature range 2.6-24.5561 K. We obtain uncertainties smaller than those of the limited experimental data. Inclusion of exchange effects is necessary to obtain accurate results below about 7 K.
First-Principles Calculation of the Third Virial Coefficient of Helium
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.
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.
Protein partition coefficients can be estimated efficiently by hybrid shortcut calculations.
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
Calculation of high-order virial coefficients for the square-well potential.
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
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.
NASA Astrophysics Data System (ADS)
Taguchi, Masayoshi
1982-05-01
The neoclassical transport coefficients from the plateau regime to the Pfirsch-Schlüter regime are calculated by using the linearized full Fokker-Planck collision operator. The inverse aspect ratio is assumed to be small and the mass ratio of the electron to the ion is much less than unity. The lowest-order terms of these ratios are retained in this calculation. The results obtained give correction to those of Rawls et al. who employed a model collision operator. In the Pfirsch-Schlüter regime, the results of this paper agree fairly well with those given by Hazeltine and Hinton.
Calculation of a plasma HgDyI{sub 3} transport coefficients
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.
NASA Astrophysics Data System (ADS)
Rouabah, Z.; Bouzid, A.; Champion, C.; Bouarissa, N.
2011-06-01
Backscattering coefficients for electrons normally impinging on Si, Ge, GaN, GaAs and InSb targets have been calculated by using the Vicanek and Urbassek theory [M. Vicanek, H.M. Urbassek, Phys. Rev. B 44 (1991) 7234] for incident energies ≤5 keV. Electron range has been calculated from various semi-empirical analytical expressions. The cross-sections used to describe the electron transport are determined via the appropriate analytical expression given by Jablonski [A. Jablonski, Phys. Rev. B 58 (1998) 16470] whose new improved version has been recently reported by Rouabah et al. [Z. Rouabah, N. Bouarissa, C. Champion, N. Bouaouadja, Appl. Surf. Sci. 255 (2009) 6217]. The results may be seen as the first predictions for low-energy electron backscattering coefficients impinging on GaN, GaAs and InSb semiconductors. The models used in the calculation of the electron range affect both the accuracy and behaviour of the electron backscattering coefficients.
Use of SCALE Continuous-Energy Monte Carlo Tools for Eigenvalue Sensitivity Coefficient Calculations
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.
Activity coefficients of chlorophenols in water at infinite dilution
Tabai, S.; Rogalski, M.; Solimando, R.; Malanowski, S.K.
1997-11-01
The total pressure of aqueous solutions of chlorophenols was determined by a ebulliometric total pressure method for the aqueous solutions of phenol, 2-chlorophenol, 3-chlorophenol, 4-chlorophenol, and 2,4-dichlorophenol in the temperature range from 40 to 90 C. The activity coefficients at infinite dilution and the Henry constants were derived.
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
'Bottleneck' calculation of ion-electron recombination coefficients for lithium-like ions
NASA Technical Reports Server (NTRS)
Kastner, S. O.
1980-01-01
The ion-electron recombination coefficients for the lithium-like ions C IV, O VI, Ne VIII, Si XII and Ar XVI are computed by the bottleneck method of Byron et al. (1962). In this method, the minimum rate of transitions down the ladder of energy level is taken as the limiting recombination rate, and the particular energy level corresponding to the minimum transition rate is found. The partial collisional radiative recombination coefficient is obtained in terms of the equilibrium population, the rate of collisional de-excitation, the mean radiative transition probability from the bottleneck level and the total transition probability from a level above the bottleneck level to all levels below it. The full collisional-radiative recombination is then obtained by the addition of the values of the radiative recombination coefficient and the three-body recombination coefficient to the ground level. Results of the calculation are shown to be in good agreement with those of Drawin and Emard (1975) for the case of hydrogen. It is also noted that the process of dielectronic recombination, which is not accounted for here, may be significant at lower densities.
Analysis of ONEDANT code package for the calculation of the Doppler coefficient of reactivity
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.
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. PMID:21500763
Dobos, A. P.
2012-05-01
This paper describes an improved algorithm for calculating the six parameters required by the California Energy Commission (CEC) photovoltaic (PV) Calculator module model. Rebate applications in California require results from the CEC PV model, and thus depend on an up-to-date database of module characteristics. Currently, adding new modules to the database requires calculating operational coefficients using a general purpose equation solver - a cumbersome process for the 300+ modules added on average every month. The combination of empirical regressions and heuristic methods presented herein achieve automated convergence for 99.87% of the 5487 modules in the CEC database and greatly enhance the accuracy and efficiency by which new modules can be characterized and approved for use. The added robustness also permits general purpose use of the CEC/6 parameter module model by modelers and system analysts when standard module specifications are known, even if the module does not exist in a preprocessed database.
A finite-volume numerical method to calculate fluid forces and rotordynamic coefficients in seals
NASA Technical Reports Server (NTRS)
Athavale, M. M.; Przekwas, A. J.; Hendricks, R. C.
1992-01-01
A numerical method to calculate rotordynamic coefficients of seals is presented. The flow in a seal is solved by using a finite-volume formulation of the full Navier-Stokes equations with appropriate turbulence models. The seal rotor is perturbed along a diameter such that the position of the rotor is a sinusoidal function of time. The resulting flow domain changes with time, and the time-dependent flow in the seal is solved using a space conserving moving grid formulation. The time-varying fluid pressure reaction forces are then linked with the rotor center displacement, velocity and acceleration to yield the rotordynamic coefficients. Results for an annular seal are presented, and compared with experimental data and other more simplified numerical methods.
Electron swarm transport coefficients in H2O - He mixtures: Experiment and calculations
NASA Astrophysics Data System (ADS)
de Urquijo, J.; Juárez, A. M.; Hernández-Ávila, J. L.; Basurto, E. E.; Ness, K. F.; Robson, R. E.; White, Ron; Brunger, M. J.
2013-09-01
In this presentation we report recent measurements of electron swarm transport coefficients using the pulsed-Townsend technique for mixtures of water and helium over the range of applied fields E/N from 0-200Td. Comparison is made with transport coefficients calculated using a multi-term Boltzmann equation solution and recently proposed electron-water cross-section sets. This represents a new and more discriminative test on the accuracy and consistency of such sets. Negative differential conductivity is observed for a small window of mixture ratios, even though the pure gases themselves do not demonstrate NDC. Similar interesting effects are observed in the ionization rates as a function of the mixture ratios. The origin of these behaviours will be discussed. Work supported by the Australian Research Council (DP and COE schemes) and by PAPIIT-UNAM IN 116111.
NASA Astrophysics Data System (ADS)
Barbouchi Ramchani, A.; Jacquemart, D.; Dhib, M.; Aroui, H.
2014-11-01
Infrared spectroscopic study on methyl chloride is the first step for its accurate detection in the atmosphere. In our previous work [Barbouchi Ramchani et al. J Quant Spectrosc Radiat Transfer 2013;120:1-15], line positions, intensities and self-broadening coefficients of both 12CH335Cl and 12CH337Cl isotopologues have been studied in the 6.9 μm spectral region. The present work is focused on measurements of N2-broadening coefficients for transitions of 12CH335Cl and 12CH337Cl around 6.9 μm. For that, high-resolution Fourier transform spectra of CH3Cl-N2 mixtures have been recorded at room temperature using a rapid scan Bruker IFS 120 HR interferometer at LADIR. The N2-broadening coefficients have been retrieved using a Voigt profile and a multispectrum fitting procedure. The average accuracy of the N2-broadening obtained in this work has been estimated to be between 5% and 10% depending on the transitions. The rotational J- and K-dependences of the N2-broadening coefficients have been clearly observed and modeled using empirical polynomial expansions. The 12CH335Cl-N2 line-widths of the ν5 band have also been computed using a semi-classical approach for the PR, RR and QR sub-branches. A global comparison with the experimental data from this work but also existing in the literature was then performed. Similar J- and K-rotational dependences have been observed while no clear evidence of any vibrational or isotopic dependence has been pointed out. Finally, performing theoretical calculations of the N2-broadening coefficients at various temperatures of atmospheric interest between 200 and 296 K allowed deducing the temperature exponent of the 12CH335Cl-N2 line-widths.
Molecular dynamics calculation of rotational diffusion coefficient of a carbon nanotube in fluid.
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
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).
Molecular dynamics calculation of rotational diffusion coefficient of a carbon nanotube in fluid
NASA Astrophysics Data System (ADS)
Cao, Bing-Yang; Dong, Ruo-Yu
2014-01-01
Rotational diffusion processes are correlated with nanoparticle visualization and manipulation techniques, widely used in nanocomposites, nanofluids, bioscience, and so on. However, a systematical methodology of deriving this diffusivity is still lacking. In the current work, three molecular dynamics (MD) schemes, including equilibrium (Green-Kubo formula and Einstein relation) and nonequilibrium (Einstein-Smoluchowski relation) methods, are developed to calculate the rotational diffusion coefficient, taking a single rigid carbon nanotube in fluid argon as a case. We can conclude that the three methods produce same results on the basis of plenty of data with variation of the calculation parameters (tube length, diameter, fluid temperature, density, and viscosity), indicative of the validity and accuracy of the MD simulations. However, these results have a non-negligible deviation from the theoretical predictions of Tirado et al. [J. Chem. Phys. 81, 2047 (1984)], which may come from several unrevealed factors of the theory. The three MD methods proposed in this paper can also be applied to other situations of calculating rotational diffusion coefficient.
Optimised geometry to calculate dose rate conversion coefficient for external exposure to photons.
Askri, B; Manai, K; Trabelsi, A; Baccari, B
2008-01-01
A single-parameter geometry to describe soil is achieved for Monte Carlo calculation of absorbed dose rate in air for photon emitters from natural radionuclides. This optimised geometry based on physical assumptions consists of the soil part whose emitted radiation has a given minimum probability to reach the detector. This geometry was implemented in Geant4 toolkit and a significant reduction in computation time was achieved. Simulation tests have shown that for soil represented by a cylinder of 40 m radius and 1 m deep, >98% of the calculated dose rate conversion coefficients in air at 1 m above the ground is generated by only 6% of the soil volume in the case of uniform distribution of radioactivity, and >99.2% of the calculated dose rate for an exponential distribution. When the soil is represented by the entire optimised geometry, 99% of the conversion coefficients values are reached for a soil depth of 1 m and 100% for that of approximately 2 m. PMID:17959610
NASA Astrophysics Data System (ADS)
Liu, Wenlong; Tu, Weichao; Li, Xinlin; Sarris, Theodore; Khotyaintsev, Yuri; Fu, Huishan; Zhang, Hui; Shi, Quanqi
2016-02-01
Based on 7 years' observations from Time History of Events and Macroscale Interactions during Substorms (THEMIS), we investigate the statistical distribution of electric field Pc5 ULF wave power under different geomagnetic activities and calculate the radial diffusion coefficient due to electric field, , for outer radiation belt electrons. A simple empirical expression of is also derived. Subsequently, we compare to previous DLL models and find similar Kp dependence with the model, which is also based on in situ electric field measurements. The absolute value of is constantly higher than , probably due to the limited orbital coverage of CRRES. The differences between and the commonly used and models are significant, especially in Kp dependence and energy dependence. Possible reasons for these differences and their implications are discussed. The diffusion coefficient provided in this paper, which also has energy dependence, will be an important contributor to quantify the radial diffusion process of radiation belt electrons.
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations.
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. PMID:25637995
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
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.
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.
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
Pipek, János; Nagy, Szilvia
2013-03-01
The wave function of a many electron system contains inhomogeneously distributed spatial details, which allows to reduce the number of fine detail wavelets in multiresolution analysis approximations. Finding a method for decimating the unnecessary basis functions plays an essential role in avoiding an exponential increase of computational demand in wavelet-based calculations. We describe an effective prediction algorithm for the next resolution level wavelet coefficients, based on the approximate wave function expanded up to a given level. The prediction results in a reasonable approximation of the wave function and allows to sort out the unnecessary wavelets with a great reliability. PMID:23115109
Vadimova, O L; Mukhin, I B; Kuznetsov, I I; Palashov, O V; Perevezentsev, E A; Khazanov, Efim A
2013-03-31
We have calculated the stored energy and gain coefficient in disk gain elements cooled to cryogenic temperatures. The problem has been solved with allowance for intense heat generation, amplified spontaneous emission and parasitic lasing, without averaging over any spatial coordinate. The numerical simulation results agree well with experimental data, in particular at high heat generation rates. Experimental data and theoretical analysis indicate that composite disk gain elements containing an undoped region can store considerably more energy due to suppression of amplified spontaneous emission and parasitic lasing. (extreme light fields and their applications)
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.
Activity coefficients of microquantities of lanthanides and actinides in nitric acid solutions
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.
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
Method for Calculating the Optical Diffuse Reflection Coefficient for the Ocular Fundus
NASA Astrophysics Data System (ADS)
Lisenko, S. A.; Kugeiko, M. M.
2016-07-01
We have developed a method for calculating the optical diffuse reflection coefficient for the ocular fundus, taking into account multiple scattering of light in its layers (retina, epithelium, choroid) and multiple refl ection of light between layers. The method is based on the formulas for optical "combination" of the layers of the medium, in which the optical parameters of the layers (absorption and scattering coefficients) are replaced by some effective values, different for cases of directional and diffuse illumination of the layer. Coefficients relating the effective optical parameters of the layers and the actual values were established based on the results of a Monte Carlo numerical simulation of radiation transport in the medium. We estimate the uncertainties in retrieval of the structural and morphological parameters for the fundus from its diffuse reflectance spectrum using our method. We show that the simulated spectra correspond to the experimental data and that the estimates of the fundus parameters obtained as a result of solving the inverse problem are reasonable.
NASA Astrophysics Data System (ADS)
Ma, A. K.; Altaher, K.; Hussein, M. A.; Amer, M.; Farid, K. Y.; Alghamdi, A. A.
2014-02-01
In this work we will present a new set of photon fluence-to-effective dose conversion coefficients using the Saudi population-based voxel phantom developed recently by our group. The phantom corresponds to an average Saudi male of 173 cm tall weighing 77 kg. There are over 125 million voxels in the phantom each of which is 1.37×1.37×1.00 mm3. Of the 27 organs and tissues of radiological interest specified in the recommendations of ICRP Publication 103, all but the oral mucosa, extrathoracic tissue and the lymph nodes were identified in the current version of the phantom. The bone surface (endosteum) is too thin to be identifiable; it is about 10 μm thick. The dose to the endosteum was therefore approximated by the dose to the bones. Irradiation geometries included anterior-posterior (AP), left (LLAT) and rotational (ROT). The simulations were carried out with the MCNPX code version 2.5.0. The fluence in free air and the energy depositions in each organ were calculated for monoenergetic photon beams from 10 keV to 10 MeV to obtain the conversion coefficients. The radiation and tissue weighting factors were taken from ICRP Publication 60 and 103. The results from this study will also be compared with the conversion coefficients in ICRP Publication 116.
Sugama, H.; Nishimura, S.
2008-04-15
A detailed comparison is made between moment-equation methods presented by H. Sugama and S. Nishimura [Phys. Plasmas 9, 4637 (2002)] and by M. Taguchi [Phys. Fluids B 4, 3638 (1992)] for calculating neoclassical transport coefficients in general toroidal plasmas including nonsymmetric systems. It is shown that these methods can be derived from the drift kinetic equation with the same collision model used for correctly taking account of collisional momentum conservation. In both methods, the Laguerre polynomials of the energy variable are employed to expand the guiding-center distribution function and to obtain the moment equations, by which the radial neoclassical transport fluxes and the parallel flows are related to the thermodynamic forces. The methods are given here in the forms applicable for an arbitrary truncation number of the Laguerre-polynomial expansion so that their accuracies can be improved by increasing the truncation number. Differences between results from the two methods appear when the Laguerre-polynomial expansion is truncated up to a finite order because different weight functions are used in them to derive the moment equations. At each order of the truncation, the neoclassical transport coefficients obtained from the Sugama-Nishimura method show the Onsager symmetry and satisfy the ambipolar-diffusion condition intrinsically for symmetric systems. Also, numerical examples are given to show how the transport coefficients converge with the truncation number increased for the two methods.
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.
First-principles calculation of the second-harmonic-generation coefficients of borate crystals
NASA Astrophysics Data System (ADS)
Duan, Chun-Gang; Li, Jun; Gu, Zong-Quan; Wang, Ding-Sheng
1999-10-01
We report the calculation of the second-harmonic-generation (SHG) coefficients of LiB3O5 (LBO), CsB3O5 (CBO), and BaB2O4 (BBO) using the linearized augmented plane-wave band method in the local-density approximation with a scissors operator that includes the renormalization of the momentum operator. The analysis that is based on the spectral and spatial decomposition of the calculated results reveals that, for the large component of SHG coefficients, the dominant source of the optical nonlinearities for these borate crystals is the nonlinear response of the high-lying 2p electrons of oxygen atoms, while the cations play a minor role even in the heavier Cs and Ba cases, though they dominate the conduction-band minimum. But for the small SHG component, the role of the cation became important, particularly when the isolated anionic group has little contribution due to the restriction of the symmetry. In the case of LBO and CBO, due to the linkage of anionic groups, the contributions of off-ring O atoms are almost the same as those of in-ring O atoms. Yet for BBO where there is no such linkage, the off-ring O atom plays a much more important role than the in-ring O atom does. We also find that the contribution of the virtual-hole process cannot be ignored as is usually done in the semiconductors case.
NASA Astrophysics Data System (ADS)
Alman, D. A.; Ruzic, D. N.; Brooks, J. N.
2001-10-01
Reflection coefficients of carbon and hydrocarbon molecules have been calculated with a molecular dynamics code. The code uses the Brenner hydrocarbon potential, an empirical many-body potential that can model the chemical bonding in small hydrocarbon molecules and graphite surfaces. A variety of incident energies and angles have been studied. Typical results for carbon show reflection coefficients 0.4 at thermal energy, decreasing to a minimum of 0.15 at 10-20 eV, and then increasing again. Distributed computing is used to distribute the work among 10-20 desktop PCs in the laboratory. The system consists of a client application run on all of the PCs and a single server machine that distributes work and compiles the results sent back from the clients. The client-server software is written in Java and requires no commercial software packages. Thus, the MD code benefits from multiprocessor-like speed-up at no additional cost by using the idle CPU cycles that would otherwise be wasted. These calculations represent an important improvement to the WBC code, which has been used to model surface erosion, core plasma contamination, and tritium codeposition in many fusion design studies and experiments.
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 θ_{D} 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.
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
NASA Technical Reports Server (NTRS)
Anderson, L. R.; Miller, R. D.
1979-01-01
The LOADS computer program L218 which calculates dynamic load coefficient matrices utilizing the force summation method is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: (1) translational and rotational accelerations, velocities, and displacements; (2) panel aerodynamic forces; (3) net panel forces; and (4) shears, bending moments, and torsions.
A program for calculating and plotting soft-X-ray optical interaction coefficients for molecules
NASA Astrophysics Data System (ADS)
Thomas, M. M.; Davis, J. C.; Jacobsen, C. J.; Perera, R. C. C.
1990-05-01
Comprehensive tables for atomic scattering factor components f1 and f2 were compiled by Henke et al. for the extended photon region of 350-10000 eV. Accurate calculations of optical interaction coefficients for absorption, reflection and scattering by material systems (e.g. filters, multi-layers, etc.), which have widespread application, can be based simply upon the atomic scattering factors for the elements comprising the material, except near the absorption threshold energies. These calculations based upon the weighted sum of f1 and f2 for each atomic species present can be very tedious if done by hand. This led us to develop Optical Constants Grapher (OCG), a user-friendly program to perform these calculations on an IBM PC or compatible computer. By entering the chemical formula, density and thickness of up to six molecules, values of f1, f2, mass absorption, transmission efficiencies, attenuation lengths, mirror reflectivities and complex indices of refraction can be calculated and plotted as a function of energy or wavelength. This program and its user's manual are available from the authors.
Potential energy surface and second virial coefficient of methane-water from ab initio calculations
NASA Astrophysics Data System (ADS)
Akin-Ojo, Omololu; Szalewicz, Krzysztof
2005-10-01
Six-dimensional intermolecular potential energy surfaces (PESs) for the interaction of CH4 with H2O are presented, obtained from ab initio calculations using symmetry-adapted perturbation theory (SAPT) at two different levels of intramonomer correlation and the supermolecular approach at three different levels of electron correlation. Both CH4 and H2O are assumed to be rigid molecules with interatomic distances and angles fixed at the average values in the ground-state vibration. A physically motivated analytical expression for each PES has been developed as a sum of site-site functions. The PES of the CH4-H2O dimer has only two symmetry-distinct minima. From the SAPT calculations, the global minimum has an energy of -1.03kcal /mol at a geometry where H2O is the proton donor, HO -H⋯CH4, with the O-H-C angle of 165°, while the secondary minimum, with an energy of -0.72kcal/mol, has CH4 in the role of the proton donor (H3C -H⋯OH2). We estimated the complete basis set limit of the SAPT interaction energy at the global minimum to be -1.06kcal/mol. The classical cross second virial coefficient B12(T) has been calculated for the temperature range 298-653K. Our best results agree well with some experiments, allowing an evaluation of the quality of experimental results.
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.
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.
Huerst, C.; Schulz, A.; Wittig, S.
1995-04-01
The present study compares measured and computed heat transfer coefficients for high-speed boundary layer nozzle flows under engine Reynolds number conditions (U{sub {infinity}} = 230 {divided_by} 880 m/s, Re* = 0.37 {divided_by} 1.07 {times} 10{sup 6}). Experimental data have been obtained by heat transfer measurements in a two-dimensional, nonsymmetric, convergent-divergent nozzle. The nozzle wall is convectively cooled using water passages. The coolant heat transfer data and nozzle surface temperatures are used as boundary conditions for a three-dimensional finite-element code, which is employed to calculate the temperature distribution inside the nozzle wall. Heat transfer coefficients along the hot gas nozzle wall are derived from the temperature gradients normal to the surface. The results are compared with numerical heat transfer predictions using the low-Reynolds-number {kappa}-{epsilon} turbulence model by Lam and Bremhorst. Influence of compressibility in the transport equations for the turbulence properties is taken into account by using the local averaged density. The results confirm that this simplification leads to good results for transonic and low supersonic flows.
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
Mallon, B.J.; Harrison, F.L.
1984-03-01
Benzo(a)pyrene (BaP) is a potent carcinogen produced in significant quantities during pyrolysis of such substances as coal, wood, and cigarettes. Several researchers have shown that the lipophilic storage and soil sediment accumulation of many organic solutes is proportional to the partitioning between octanol-1 and water. The octanol-water partition coefficient (P) is defined as P = C/sub o//C/sub w/, where C/sub o/ and C/sub w/ are the concentration of the solute in n-octanol and water. Considerable data are available demonstrating that P values measured in the laboratory can be used to predict the environmental behavior of organic pollutants. Literature searches reveal that calculated, but not measured, log P values are reported for BaP. This laboratory study was initiated to define better the log P of BaP.
NASA Astrophysics Data System (ADS)
Németh, Zsolt
1992-02-01
A large set of accurately measured E3, M3, E4 and M4 internal conversion coefficients (ICCs) has been compared with various theoretical values. ICCs calculated by considering Dirac-Fock wave functions are found in best agreement with the experimental values, although dependence of their discrepancies on transition energy, multipolarity and parity, as well as on nuclear charge and shell, has been revealed. The ICCs of Rösel et al., after the adjustment of Németh and Veres, proved to be the most successful in reproducing the experimental values. The adjusted ICCs of Rösel et al. are recommended and revision of the ICCs and γ-emission probabilities of isomeric transitions in evaluated data compilations such as Nuclear Data Sheets is suggested. Selection from the contradicting K and total ICCs of the 661.66 keV transition of 137Ba is proposed.
Pressure-induced absorption coefficients for radiative transfer calculations in Titan's atmosphere
NASA Technical Reports Server (NTRS)
Courtin, Regis
1988-01-01
The semiempirical theory of Birnbaum and Cohen (1976) is used to calculate the FIR pressure-induced absorption (PIA) spectra of N2, CH4, N2 + Ar, N2 + CH4, and N2 + H2 under conditions like those in the Titan troposphere. The results are presented graphically and compared with published data from laboratory measurements of PIA in the same gases and mixtures (Dagg et al., 1986; Dore et al., 1986). Good agreement is obtained, with only a slight underestimation of PIA at 300-400/cm in the case of CH4. The absorption coefficients are presented in tables, and it is suggested that the present findings are of value for evaluating the effects of tropospheric clouds on the Titan FIR spectrum and studying the greenhouse effect near the Titan surface.
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
Theoretical calculations of nonlinear refraction and absorption coefficients of doped graphene
NASA Astrophysics Data System (ADS)
Margulis, Vl A.; Muryumin, E. E.; Gaiduk, E. A.
2014-12-01
In this study, we present the first theoretical predictions concerning the nonlinear refractive and absorptive properties of the doped graphene in which the Fermi energy {{E}F} of charge carriers (noninteracting massless Dirac fermions) is controlled by an external gate voltage. We base our study on the original perturbation theory technique developed by Genkin and Mednis (1968 Sov. Phys. JETP 27 609) for calculating the nonlinear-optical (NLO) response coefficients of bulk crystalline semiconductors with partially filled bands. Using a simple tight-binding model for the π-electron energy bands of graphene, we obtain analytic expressions for the nonlinear refractive index {{n}2}(ω ) and the nonlinear absorption coefficient {{α }2}(ω ) of the doped graphene at photon energies above twice the value of the Fermi energy (\\hbar ω \\gt 2{{E}F}). We show that in this spectral region, both the nonlinear refraction ant the nonlinear absorption are determined predominantly by the combined processes which simultaneously involve intraband and interband motion of π-electrons. Our calculations indicate that extremely large negative values of n2 (of the order of -{{10}-6} cm2 W-1) can be achieved in the graphene at a relatively low doping level (of about 1012 cm-2) provided that the excitation frequency slightly exceeds the threshold frequency corresponding to the onset of interband transitions. With a further increase of the radiation frequency, the {{n}2}(ω ) becomes positive and begins to decrease in its absolute magnitude. The peculiar frequency dispersion of n2 and a negative sign of the {{α }2} (absorption bleaching), as predicted by our theory, suggest that the doped graphene is a prospective NLO material to be used in practical optical switching applications.
Energy Science and Technology Software Center (ESTSC)
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.
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…
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.
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
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.
NASA Astrophysics Data System (ADS)
Ossandón, Sebastián; Reyes, Camilo
2016-02-01
A new numerical method is presented with the purpose to calculate the Lamé coefficients, associated with an elastic material, through eigenvalues of the elasticity operator. The finite element method is used to solve repeatedly, using different Lamé coefficients values, the direct problem by training a direct radial basis neural network. A map of eigenvalues, as a function of the Lamé constants, is then obtained. This relationship is later inverted and refined by training an inverse radial basis neural network, allowing calculation of mentioned coefficients. A numerical example is presented to prove the effectiveness of this novel method.
Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim
2016-01-01
The average topological overlap of two graphs of two consecutive time steps measures the amount of changes in the edge configuration between the two snapshots. This value has to be zero if the edge configuration changes completely and one if the two consecutive graphs are identical. Current methods depend on the number of nodes in the network or on the maximal number of connected nodes in the consecutive time steps. In the first case, this methodology breaks down if there are nodes with no edges. In the second case, it fails if the maximal number of active nodes is larger than the maximal number of connected nodes. In the following, an adaption of the calculation of the temporal correlation coefficient and of the topological overlap of the graph between two consecutive time steps is presented, which shows the expected behaviour mentioned above. The newly proposed adaption uses the maximal number of active nodes, i.e. the number of nodes with at least one edge, for the calculation of the topological overlap. The three methods were compared with the help of vivid example networks to reveal the differences between the proposed notations. Furthermore, these three calculation methods were applied to a real-world network of animal movements in order to detect influences of the network structure on the outcome of the different methods. PMID:27026862
Calculation of Modulated Transport Coefficients for Recovery of ECH Deposition Profiles
NASA Astrophysics Data System (ADS)
Brookman, M. W.; Austin, M. E.; Horton, C. W.; Petty, C. C.
2015-11-01
Ray tracing of ECRF power through fixed plasma profiles may significantly underestimate the ECH and ECCD deposition profile width. Density fluctuations present in tokamak plasmas modify the path of radiation on a fluctuation timescale, spreading the heating power over a wide area. Deposition is hard to measure as transport quickly spreads power, and transport effects are difficult to separate from a truly broadened profile. While the total power deposited should be unchanged in an ITER-like scenario, tearing mode suppression is sensitive to the alignment and width of the ECCD profile. A novel integral method for calculating thermal transport coefficients based on ECE measurements of Te is presented and applied to DIII-D data. These are compared with computational predictions of broadening from the ray tracing code C3PO and distribution code LUKE. This work will provide the analytical framework for measuring fluctuation broadening in a future DIII-D experiment. Supported by the US DOE under DE-FG03-97ER54415 & DE-FG02-04ER54761.
Neutron and deuteron activation calculations for IFMIF
NASA Astrophysics Data System (ADS)
Forrest, R. A.; Loughlin, M. J.
2007-08-01
The materials for future fusion devices such as DEMO require testing to high neutron fluence. Such testing is planned to be carried out in IFMIF, an accelerator based facility where the neutrons will have maximum energy of about 55 MeV, but with a broad peak near 14 MeV. In order that activation calculations for IFMIF can be carried out, the nuclear data must contain cross sections covering a similar energy range. A description of the EASY-2005 system is given and it is noted that a new library has been added to EASY to cover another significant source of activation from deuteron-induced reactions. Calculations of the neutron activation of materials in many regions of IFMIF have been carried out. These calculations are reported, and the contribution of neutrons above 20 MeV to the activation is discussed. Preliminary calculations using the deuteron library have been made and the activation from deuterons is discussed.
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients
NASA Astrophysics Data System (ADS)
Zuend, A.; Marcolli, C.; Luo, B. P.; Peter, T.
2008-08-01
Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) that is able to calculate activity coefficients covering inorganic, organic, and organic-inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999) that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H+, Li+, Na+, K+, NH+4, Mg2+, Ca2+, Cl-, Br-, NO-3, HSO-4, and SO2-4 as cations and anions and a wide range of alcohols/polyols composed of the functional groups CHn and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. Most notably, a semi-empirical middle-range parametrisation of direct organic-inorganic interactions in alcohol+water+salt solutions strongly improves the agreement between experimental and modelled activity coefficients. At room temperature, this novel thermodynamic model offers the possibility to compute equilibrium relative humidities, gas/particle partitioning and liquid-liquid phase separations with high accuracy. In further studies, other organic functional groups will be introduced. The model framework is not restricted to specific ions or organic compounds and is therefore also applicable for other research topics.
A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients
NASA Astrophysics Data System (ADS)
Zuend, A.; Marcolli, C.; Luo, B. P.; Peter, Th.
2008-03-01
Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) that is able to calculate activity coefficients covering inorganic, organic, and organic-inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999) that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H+, Li+, Na+, K+, NH4+, Mg2+, Ca2+, Cl-, Br-, NO3-, HSO4-, and SO42- as cations and anions and a wide range of alcohols/polyols composed of the functional groups CHn and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. Most notably, a semi-empirical middle-range parametrisation of direct organic-inorganic interactions in alcohol + water + salt solutions strongly improves the agreement between experimental and modelled activity coefficients. At room temperature, this novel thermodynamic model offers the possibility to compute equilibrium relative humidities, gas/particle partitioning and liquid-liquid phase separations with high accuracy. In further studies, other organic functional groups will be introduced. The model framework is not restricted to specific ions or organic compounds and is therefore also applicable for other research topics.
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.
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.
A numerical algorithm for the explicit calculation of SU(N) and SL(N,C) Clebsch-Gordan coefficients
Alex, Arne; Delft, Jan von; Kalus, Matthias; Huckleberry, Alan
2011-02-15
We present an algorithm for the explicit numerical calculation of SU(N) and SL(N,C) Clebsch-Gordan coefficients, based on the Gelfand-Tsetlin pattern calculus. Our algorithm is well suited for numerical implementation; we include a computer code in an appendix. Our exposition presumes only familiarity with the representation theory of SU(2).
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.
CALCULATION OF SOIL-WATER AND BENTHIC SEDIMENT PARTITION COEFFICIENTS FOR MERCURY
To accurately model mercury transport to water bodies, an assessment of this pollutant's behavior in the watershed is critical. Partition coefficients, defined as an estimate of the ratio of the pollutant concentration sorbed onto soil/sediment particles to the pollutant concentr...
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…
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.
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.
A Computationally Efficient Model for Multicomponent Activity Coefficients in Aqueous Solutions
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.
A Novel Multi-objective Genetic Algorithms-Based Calculation of Hill's Coefficients
NASA Astrophysics Data System (ADS)
Hariharan, Krishnaswamy; Chakraborti, Nirupam; Barlat, Frédéric; Lee, Myoung-Gyu
2014-06-01
The anisotropic coefficients of Hill's yield criterion are determined through a novel genetic algorithms-based multi-objective optimization approach. The classical method of determining anisotropic coefficients is sensitive to the effective plastic strain. In the present procedure, that limitation is overcome using a genetically evolved meta-model of the entire stress strain curve, obtained from uniaxial tension tests conducted in the rolling direction and transverse directions, and biaxial tension. Then, an effective strain that causes the least error in terms of two theoretically derived objective functions is chosen. The anisotropic constants evolved through genetic algorithms correlate very well with the classical results. This approach is expected to be successful for more complex constitutive equations as well.
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.
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.
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.
The case for using the repeatability coefficient when calculating test-retest reliability.
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
Calculations of the time-averaged local heat transfer coefficients in circulating fluidized bed
Dai, T.H.; Qian, R.Z.; Ai, Y.F.
1999-04-01
The great potential to burn a wide variety of fuels and the reduced emission of pollutant gases mainly SO{sub x} and NO{sub x} have inspired the investigators to conduct research at a brisk pace all around the world on circulating fluidized bed (CFB) technology. An accurate understanding of heat transfer to bed walls is required for proper design of CFB boilers. To develop an optimum economic design of the boiler, it is also necessary to know how the heat transfer coefficient depends on different design and operating parameters. It is impossible to do the experiments under all operating conditions. Thus, the mathematical model prediction is a valuable method instead. Based on the cluster renewal theory of heat transfer in circulating fluidized beds, a mathematical model for predicting the time-averaged local bed-to-wall heat transfer coefficients is developed. The effects of the axial distribution of the bed density on the time-average local heat transfer coefficients are taken into account via dividing the bed into a series of sections along its height. The assumptions are made about the formation and falling process of clusters on the wall. The model predictions are in an acceptable agreement with the published data.
Properties And Coefficient Program For The Calculation Of Thermodynamic Data (PAC2)
NASA Technical Reports Server (NTRS)
Mcbride, B. J.
1989-01-01
Program calculates ideal gas thermodynamic properties for any species for which molecular constant data available, and offers user choice of methodologies for performing thermodynamic calculations. PAC2 updated to PAC4. Improvements include increased user friendliness and ability to extrapolate thermodynamic properties for gases to higher temperatures using Wilhoit's formulas.
NASA Astrophysics Data System (ADS)
Trukhanov, A. V.; Grabchikov, S. S.; Sharko, S. A.; Trukhanov, S. V.; Trukhanova, K. L.; Volkova, O. S.; Shakin, A.
2016-06-01
The article describes a method for producing ferromagnetic/diamagnetic quasi-one-dimensional multilayer structures (CoNi/Cu nanowires within the pores of anodic aluminum oxide (AAO) matrices) and the results of the investigation of their magnetotransport properties. Dependences of the magnetoresistive factor were determined as a function of the thickness of diamagnetic layers, the geometrical ratio «length/thickness» of nanowires, the temperature and the external magnetic field. The principal possibility of the application of these systems as the active elements of magnetic field sensors is shown. The article also describes the proposed method of calculating the stability of giant magnetoresistance (GMR) coefficients in multilayer metal structures. This method is based on the calculation and analysis of time-temperature dependences of the interdiffusion coefficient. It determined the state of the ferromagnetic/diamagnetic interfaces where the spin-dependent scattering of charge carriers takes place.
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.
NASA Astrophysics Data System (ADS)
Nordmann, R.; Weiser, P.
To describe the compressible, turbulent flow in a labyrinth seal, a three volume bulk flow model is presented. The conservation equations for mass, momentum and energy are established in every control volume. A perturbation analysis is performed, yielding zeroth order equations for centric rotor position and first order equations describing the flow field for small rotor motions around the seal center. The equations are integrated numerically. From perturbation pressure, the forces on the shaft and the dynamic coefficients are calculated.
Choosing the averaging interval when calculating primary reflection coefficients from well logs
Walden, A.T.; Hosken, J.W.J.
1988-11-01
Most seismic data is processed using a sample interval of 4 ms two-way time (twt). The study of the statistical properties of primary reflection coefficients showed that the power spectrum of primaries can change noticeably when the logs are averaged over blocks of 0.5, 1 and 2 ms twt (block-averaging). What is a suitable block-averaging interval for producing broadband synthetics, and in particular how should the power spectrum of primaries be constructed when it is to be used to correct 4 ms sampled deconvolved seismic data for the effects of coloured primary reflectivity. In this paper the authors show that for a typical sonic log, a block-averaging interval of 1 ms twt should satisfy some important requirements. Firstly, it is demonstrated that if the reflection coefficients in an interval are not too large the effect of all the reflection impulses can be represented by another much sparser set at intervals of ..delta..t twt. The coefficient amplitudes are given by the differences in the logarithmic acoustic impedances, thus justifying block-averaging. However, a condition for this to hold up to the aliasing (Nyquist) frequency is that ..delta..t takes a maximum value of about 1 ms twt. Secondly, an event on a log should be represented in the seismic data. For this the acoustic impedance contrast must have sufficient lateral extent or continuity. By making some tentative suggestions on the relation between continuity and bed-thickness, a bed-thickness requirement of 0.15 m or more is obtained. Combining this requirement with the maximum number of beds allowable in an interval in order that multiple reflections do not contribute significantly to the reflections in the interval, again suggests a value of about 1 ms for the block-averaging interval.
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.
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.
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.
NASA Technical Reports Server (NTRS)
Townsend, Lawrence W.; Wilson, John W.
1986-01-01
An energy-dependent, perturbation expansion solution for heavy ion transport in one dimension is used to perform depth-dose calculations for 670/MeV nucleon Ne-20 beams incident upon a thick water target. Comparisons of predictions obtained by using typical energy-independent approximations and those obtained with fully energy-dependent input parameters are made. It is found that the calculated doses are underestimated when the energy-independent input approximations are used. The major source of error, however, is the lack of charge and mass conservation in the Silberberg-Tsao fragmentation parameters.
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.
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.
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.
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.
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.
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
Convergence of Chapman-Enskog calculation of transport coefficients of magnetized argon plasma
Bruno, D.; Catalfamo, C.; Laricchiuta, A.; Giordano, D.; Capitelli, M.
2006-07-15
Convergence properties of the Chapman-Enskog method in the presence of a magnetic field for the calculation of the transport properties of nonequilibrium partially ionized argon have been studied emphasizing the role of the different collision integrals. In particular, the Ramsauer minimum of electron-argon cross sections affects the convergence of the Chapman-Enskog method at low temperature, while Coulomb collisions affect the results at higher temperatures. The presence of an applied magnetic field mitigates the slow convergence for the components affected by the field.
Calcul des coefficients aerodynamiques d'un avion complet par la methode rans
NASA Astrophysics Data System (ADS)
Lux, Quentin
The evaluation of stability derivatives within the entire flight domain through the use of Computational Fluids Dynamics is one of the next challenges of numerical external aerodynamics. To remain competitive, aircraft manufacturers are increasingly turning to CFD to provide aerodynamic data in an effort to increase the quality of their products while reducing the development turnaround time and costs. However, the numerical analysis need to evolve to insure a higher fidelity and meets the need of the aircraft manufacturers and decrease wind-tunnel experiments. The present study aims to estimate the potential of a high-fidelity 3D CFD analysis in the determination of the aerodynamic behavior of an airplane in incidence and yaw. The complete methodology to obtain the static stability coefficients will be developed and the results compared with the experimental data. All the phases of the methodology will be presented including: the treatment of the geometry, the meshing process and the flow solving by a commercial CFD software. Important points to obtain a high-fidelity will also be developed as well as the verification and validation phase. The results will be presented as raw as well as with an error metric in order to estimate the accuracy of the current method. First, it will be applied on a validation case from the literature: the Drag Prediction Workshop II with the study of the DLR-F6. The test cases including a study at fixed CL as well as an incidence sweeping will be recreated. Then, the methodology will be applied to a Bombardier Research Aircraft. The various associations of components on the fuselage including the wing, the nacelle and the tail will be studied in incidence and yaw sweepings. The study concludes on the potential of such study with regard to its development costs in the cases presented here.
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. PMID:25307963
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.
NASA Astrophysics Data System (ADS)
Awe, O. E.; Oshakuade, O. M.
2016-04-01
A new method for calculating Infinite Dilute Activity Coefficients (γ∞s) of binary liquid alloys has been developed. This method is basically computing γ∞s from experimental thermodynamic integral free energy of mixing data using Complex formation model. The new method was first used to theoretically compute the γ∞s of 10 binary alloys whose γ∞s have been determined by experiments. The significant agreement between the computed values and the available experimental values served as impetus for applying the new method to 22 selected binary liquid alloys whose γ∞s are either nonexistent or incomplete. In order to verify the reliability of the computed γ∞s of the 22 selected alloys, we recomputed the γ∞s using three other existing methods of computing or estimating γ∞s and then used the γ∞s obtained from each of the four methods (the new method inclusive) to compute thermodynamic activities of components of each of the binary systems. The computed activities were compared with available experimental activities. It is observed that the results from the method being proposed, in most of the selected alloys, showed better agreement with experimental activity data. Thus, the new method is an alternative and in certain instances, more reliable approach of computing γ∞s of binary liquid alloys.
NASA Astrophysics Data System (ADS)
Medhat, M. E.; Demir, Nilgun; Akar Tarim, Urkiye; Gurler, Orhan
2014-08-01
Monte Carlo simulations, FLUKA and Geant4, were performed to study mass attenuation for various types of soil at 59.5, 356.5, 661.6, 1173.2 and 1332.5 keV photon energies. Appreciable variations are noted for all parameters by changing the photon energy and the chemical composition of the sample. The simulations parameters were compared with experimental data and the XCOM program. The simulations show that the calculated mass attenuation coefficient values were closer to experimental values better than those obtained theoretically using the XCOM database for the same soil samples. The results indicate that Geant4 and FLUKA can be applied to estimate mass attenuation for various biological materials at different energies. The Monte Carlo method may be employed to make additional calculations on the photon attenuation characteristics of different soil samples collected from other places.
Trohalaki, S.; Pachter, R.
1996-10-01
In our continuing efforts to design new anti-icing compounds for jet fuel, aircraft wings, and runways, we report values of the water-hexadecane partition coefficient calculated using AMSOL and COSMO and compare with experimental results whenever possible. In addition, we present phase-behavior results as predicted from the so-called mean-field lattice-gas Flory-Huggins (FH) theory. The FH interaction parameter, related to the cohesive energy density and the Hildebrand solubility parameter, was obtained from equilibrium molecular dynamics (NM) trajectories of mixed and de-mixed systems. Radial distribution functions for intermolecular oxygen-oxygen separations for hydrogen-bond donors and acceptors were also calculated from the MD trajectories. Integration over the peak indicative of hydrogen bonding yields the average number of nearest-neighbor water molecules, which correlates with the anti-icing performance.
NASA Technical Reports Server (NTRS)
Stallcop, J. R.
1974-01-01
The theory for calculating the absorption of laser radiation by hydrogen is outlined for the temperatures and pressures of common laboratory plasmas. Nonhydrogenic corrections for determining the absorption by helium are also included. The coefficients for the absorption of He-Ne laser radiation at the wavelengths of 0.633, 1.15, and 3.39 microns in a H plasma is presented for temperatures in the range from 10,000 to 40,000 K and electron number densities in the range from 10 to the 15th power to 10 to the 18th power per cu cm. The total absorption of a H-He plasma calculated from this theory is compared with the measured absorption. The theoretical composition of the H-He absorption is analyzed with respect to the significant absorption processes, inverse bremsstrahlung, photoionization, resonance excitation, and photodetachment.
Payne, Walter A.; Harding, Lawrence B.; Stief, Louis J.; Parker, James F. , 1925-; Klippenstein, Stephen J.; Nesbitt, Fred L.; Cody, Regina J.
2004-10-01
The rate coefficient has been measured under pseudo-first-order conditions for the Cl + CH{sub 3} association reaction at T = 202, 250, and 298 K and P = 0.3-2.0 Torr helium using the technique of discharge-flow mass spectrometry with low-energy (12-eV) electron-impact ionization and collision-free sampling. Cl and CH{sub 3} were generated rapidly and simultaneously by reaction of F with HCl and CH{sub 4}, respectively. Fluorine atoms were produced by microwave discharge in an approximately 1% mixture of F{sub 2} in He. The decay of CH{sub 3} was monitored under pseudo-first-order conditions with the Cl-atom concentration in large excess over the CH{sub 3} concentration ([Cl]{sub 0}/[CH{sub 3}]{sub 0} = 9-67). Small corrections were made for both axial and radial diffusion and minor secondary chemistry. The rate coefficient was found to be in the falloff regime over the range of pressures studied. For example, at T = 202 K, the rate coefficient increases from 8.4 x 10{sup -12} at P = 0.30 Torr He to 1.8 x 10{sup -11} at P = 2.00 Torr He, both in units of cm{sup 3} molecule{sup -1} s{sup -1}. A combination of ab initio quantum chemistry, variational transition-state theory, and master-equation simulations was employed in developing a theoretical model for the temperature and pressure dependence of the rate coefficient. Reasonable empirical representations of energy transfer and of the effect of spin-orbit interactions yield a temperature- and pressure-dependent rate coefficient that is in excellent agreement with the present experimental results. The high-pressure limiting rate coefficient from the RRKM calculations is k{sub 2} = 6.0 x 10{sup -11} cm{sup 3} molecule{sup -1} s{sup -1}, independent of temperature in the range from 200 to 300 K.
Limiting activity coefficients of some aromatic and aliphatic nitro compounds in water
Benes, M.; Dohnal, V.
1999-09-01
Limiting activity coefficients of nine nitroaromatic compounds and four nitroalkanes in water were determined in the range of environmentally related temperatures by measuring suitable phase equilibria. For liquid and solid nitroaromatics (nitrobenzene, 2-nitrotoluene, 3-nitrotoluene, 4-nitrotoluene, 2-nitrophenol, 3-nitrophenol, 4-nitrophenol, 1-chloro-2-nitrobenzene, and 1-chloro-4-nitrobenzene) the aqueous solubilities were measured by a conventional batch contacting method with UV spectrophotometric analysis, while for nitroalkanes (nitromethane, nitroethane, 1-nitropropane, and 2-nitropropane) the air-water partitioning (Henry`s law constant H{sub 12} or air-water partition coefficient K{sub aw}) was determined by the inert gas stripping method employing gas chromatography. Whenever possible, results were compared to literature values. Calculation of H{sub 12} or K{sub aw} for nitroaromatics from the measured solubilities is hindered by the lack of reliable vapor pressure data. On the basis of the temperature dependences of the solubilities measured, the enthalpies of solution at infinite dilution for the nitroaromatics in water were evaluated.
Oderji, Hassan Yousefi; Ding, Hongbin; Behnejad, Hassan
2011-06-01
The second self-diffusion and viscosity virial coefficients of the Lennard-Jones (LJ) fluid were calculated by a detailed evaluation of the velocity and shear-stress autocorrelation functions using equilibrium molecular dynamics simulations at low and moderate densities. Accurate calculation of these coefficients requires corresponding transport coefficient values with low degrees of uncertainty. These were obtained via very long simulations by increasing the number of particles and by using the knowledge of correlation functions in the Green-Kubo method in conjunction with their corresponding generalized Einstein relations. The values of the self-diffusion and shear viscosity coefficients have been evaluated for systems with reduced densities between 0.0005 and 0.05 and reduced temperatures from 0.7 to 30.0. This provides a new insight into the transport coefficients beyond what can be offered by the Rainwater-Friend theory, which has not been developed for the self-diffusion coefficient. PMID:21797351
Grate, J W; Kaganove, S N; Bhethanabotla, V R
1998-01-01
Apparent partition coefficients, K, for the sorption of toluene by four different polymer thin films on thickness shear mode (TSM) and surface acoustic wave (SAW) devices are compared. The polymers examined were poly(isobutylene) (PIB), poly(epichlorohydrin) (PECH), poly(butadiene) (PBD), and poly(dimethylsiloxane) (PDMS). Independent data on partition coefficients for toluene in these polymers were compiled for comparison, and TSM sensor measurements were made using both oscillator and impedance analysis methods. K values from SAW sensor measurements were about twice those calculated from TSM sensor measurements when the polymers were PIB and PECH, and they were also at least twice the values of the independent partition coefficient data, which is interpreted as indicating that the SAW sensor responds to polymer modulus changes as well as to mass changes. K values from SAW and TSM measurements were in agreement with each other and with independent data when the polymer was PBD. Similarly, K values from the PDMS-coated SAW sensor were not much larger than values from independent measurements. These results indicate that modulus effects were not contributing to the SAW sensor responses in the cases of PBD and PDMS. However, K values from the PDMS-coated TSM device were larger than the values from the SAW device or independent measurements, and the impedance analyzer results indicated that this sensor using our sample of PDMS at the applied thickness did not behave as a simple mass sensor. Differences in behavior among the test polymers on SAW devices are interpreted in terms of their differing viscoelastic properties. PMID:21644612
Sharma, Poonam; MacNeil, Jennifer A; Bowles, Justine; Leaist, Derek G
2011-12-28
Freezing-point and vapor-pressure osmometry data are reported for aqueous sodium decanoate (NaD) solutions and aqueous NaD + NaCl solutions. The derived osmotic coefficients are analyzed with a mass-action model based on the micelle formation reaction qNa(+) + nD(-) = (Na(q)D(n))(q-n) and Guggenheim equations for the micelle and ionic activity coefficients. Stoichiometric activity coefficients of the NaD and NaCl components and the equilibrium constant for micelle formation are evaluated. Illustrating the remarkable but not widely appreciated nonideal behavior of ionic surfactant solutions, the micelle activity coefficient drops to astonishingly low values, below 10(-7) (relative to unity for ideal solutions). The activity coefficients of the Na(+) and D(-) ions, raised to large powers of q and n, reduce calculated extents of micelle formation by up to 15 orders of magnitude. Activity coefficients, frequently omitted from the Gibbs equation, are found to increase the calculated surface excess concentration of NaD by up to an order of magnitude. Inflection points in the extent of micelle formation, used to calculate critical micelle concentration (cmc) lowering caused by added salt, provide unexpected thermodynamic evidence for the elusive second cmc. PMID:22037556
ACTIVE: a program to calculate and plot reaction rates from ANISN calculated fluxes
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.
A Programmable Calculator Activity, x = 1/x + 1.
ERIC Educational Resources Information Center
Snover, Stephen L.; Spikell, Mark A.
An activity for secondary schools is presented and discussed which may be explored with a programmable calculator. The activity is non-standard and could not be easily explored without the use of a programmable calculator. Related activities are also discussed. Flow charts and programs for different programmable calculators are presented. (MP)
Langenback, E.G.; Foster, W.M.; Bergofsky, E.H.
1989-01-01
We determined the overall external counting efficiency of radiolabeled particles deposited in the sheep lung. This efficiency permits the noninvasive calculation of the number of particles and microcuries from gamma-scintillation lung images of the live sheep. Additionally, we have calculated the attenuation of gamma radiation (120 keV) by the posterior chest wall and the gamma-scintillation camera collection efficiency of radiation emitted from the lung. Four methods were employed in our experiments: (1) by light microscopic counting of discrete carbonized polystyrene particles with a count median diameter (CMD) of 2.85 microns and tagged with cobalt-57, we delineated a linear relationship between the number of particles and the emitted counts per minute (cpm) detected by well scintillation counting; (2) from this conversion relationship we determined the number of particles inhaled and deposited in the lungs by scintillation counting fragments of dissected lung at autopsy; (3) we defined a linear association between the number of particles or microcuries contained in the lung and the emitted radiation as cpm detected by a gamma scintillation camera in the live sheep prior to autopsy; and (4) we compared the emitted radiation from the lungs of the live sheep to that of whole excised lungs in order to calculate the attenuation coefficient (ac) of the chest wall. The mean external counting efficiency was 4.00 X 10(4) particles/cpm (5.1 X 10(-3) microCi/cpm), the camera collection efficiency was 1 cpm/10(4) disintegrations per minute (dpm), and the ac had a mean of 0.178/cm. The external counting efficiency remained relatively constant over a range of particles and microcuries, permitting a more general use of this ratio to estimate number of particles or microcuries depositing after inhalation in a large mammalian lung if a similarly collimated gamma camera system is used.
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.
Kjeller, L.O.; Rappe, C.; Jones, K.C.
1995-12-31
Air concentrations of vapor and particulate phase polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) are predicted by use of calculated plant-air partition coefficients. The plant-air interaction is reduced to an octanol-air distribution at equilibrium. Partition coefficients are deduced from the fugacity approach and calculated from congener group average data of solubility, vapor pressure and octanol-water partition coefficient. Calculated partition coefficients were used for prediction of the PCDD/F levels and congener profile in air from archived herbage collected pre- and post-1940. Before 1940 the air had a fly ash or combustion derived PCDD/F composition. After 1940 Hp and OCDD/F are superimposed on the combustion pattern, reflection of their release from the extensive use of polychlorinated compounds, notably penta chlorophenol, but also related compounds.
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…
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...
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...
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...
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...
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
Groundwater activation calculations for E872
Freeman, W.S.; E872 Collaboration
1995-08-01
The E872 beam dump geometry has been modeled in CASIM and calculations have been done to determine the annual limits for protons n target. Results are presented using both the single resident well model (SRWM) and the newly-approved concentration model (CM). The conclusion is that the target/dump design is adequate for the maximum number of protons on target requested by the experiment, which is >1 {times} 10{sup 18} protons per year at 800 GeV.
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
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.
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.
Sandroni, Martina; Kayanuma, Megumi; Rebarz, Mateusz; Akdas-Kilig, Huriye; Pellegrin, Yann; Blart, Errol; Le Bozec, Hubert; Daniel, Chantal; Odobel, Fabrice
2013-10-28
Using the HETPHEN approach, five new heteroleptic copper(I) complexes composed of a push-pull 4,4'-styryl-6,6'-dimethyl-2,2'-bipyridine ligand and a bulky bis[(2-diphenylphosphino)phenyl]-ether (DPEphos) or a bis2,9-mesityl phenanthroline (Mes2Phen) were prepared and characterized by electronic absorption spectroscopy, electrochemistry, and TD-DFT calculations. These complexes exhibit very intense absorption bands in the visible region with extinction coefficient in the range of 5-7 × 10(4) M(-1) cm(-1). The analysis of the position, intensity and band shape indicates a strong contribution from an intra-ligand charge-transfer transition centered on the styrylbipyridine ligand along with MLCT transitions. These new complexes experimentally demonstrate that good light harvesting properties with bis-diimine copper(I) complexes are a reality if one chooses suitable ligands in the coordination sphere. This constitutes a milestone towards using bis-diimine copper(I) complexes for solar energy conversion (artificial photosynthesis and solar cells). PMID:23986261
NASA Astrophysics Data System (ADS)
Kaminsky, W.; Fitzmaurice, A. J.; Glazer, A. M.
1998-04-01
The measurement of d coefficients from second-harmonic efficiencies in crystal spheres is studied. 0022-3727/31/7/003/img2 is used as a reference for measurements in spheres and with the Maker-fringes technique. As an example, unknown d coefficients in an orthorhombic mannitol, 0022-3727/31/7/003/img3, in which large coefficients of optical rotation have recently been measured, are determined as 0022-3727/31/7/003/img4 and compared with a calculation performed with a dipole-dipole interaction model in which the effect of the electric field of a light wave on the crystal structure is applied. Modelling of the basic parameters in the calculation gives good agreement with the experimentally derived values. The accuracy in determining the d coefficients, achievable with spheres is limited to 20%.
Mester, Zoltan; Panagiotopoulos, Athanassios Z
2015-07-28
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
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
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.
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...
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)
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
NASA Astrophysics Data System (ADS)
Li, Zhijin; Carton, Ann-Katherine; Muller, Serge; Iordache, Rǎzvan; Desolneux, Agnès.
2015-03-01
In breast X-ray imaging, breast texture has been characterized by a radial noise power spectrum (NPS) that has an inverse power-law shape with exponent β. The technique to estimate the radial power-law coefficient β is typically based on averaging 2-dimensional noise power spectra (NPS), calculated from partly overlapping image regions each weighted by a suitable window function. The linear regression applied over a selected frequency range to the logarithm of the 1- dimensional NPS as a function of the logarithm of the radial frequencies, gives β. For each step in this process, several alternative techniques have been proposed. This paper investigates the effect of image region of interest (ROI) size, image data windowing and alternative ways to determine radial frequency in terms of bias, variance and root mean square error (RMSE) in the estimated β. The effects of these three factors were analytically derived and evaluated using synthetic images with known β varying from 1 to 4 to cover the range of textures encountered in 2D and 3D breast X-ray imaging. Our results indicate that the RMSE in estimated β is smallest when the ROIs are multiplied with an appropriate window function and either no radial averaging or radial averaging with small frequency bins is applied. The ROI size yielding the smallest RMSE depends on several factors and needs to be validated with numerical simulations. In clinical practice however, there might be a need to compromise in the choice of the ROI size to balance between the RMSE magnitudes inherent to the applied β estimation technique and encompass the breast texture range so as to obtain an accurate shape of the NPS. When using 2.56 cm x 2.56 cm ROI sizes, applying a 2D Hann window and no radial frequency averaging, the RMSE in the estimated β ranges from 0.04 to 0.1 for true β values equal to 1 and 4. While many subtleties in real images were not modeled to simplify the mathematics in deriving our results, this work is
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.
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.
Shanahan, J; Eckerman, K; Arndt, A; Gold, C; Patton, P; Rudin, M; Brey, R; Gesell, T; Rusetski, V; Pagava, S
2006-01-01
Based on a mercury spallation neutron source target, the UNLV Transmutation Research Program has identified 72 radionuclides with a half-life greater than or equal to a minute as lacking an appropriate reference for a published dose coefficient according to existing radiation safety dose coefficient databases. A method was developed to compare the nuclear data presented in the ENSDF and NUBASE databases for these 72 radionuclides. Due to conflicting or lacking nuclear data in one or more of the databases, internal and external dose coefficient values have been calculated for only 14 radionuclides, which are not currently presented in Federal Guidance Reports Nos. 11, 12, and 13 or Publications 68 and 72 of the International Commission on Radiological Protection. Internal dose coefficient values are reported for inhalation and ingestion of 1 microm and 5 microm AMAD particulates along with the f1 values and absorption types for the adult worker. Internal dose coefficient values are also reported for inhalation and ingestion of 1 microm AMAD particulates as well as the f1 values and absorption types for members of the public. Additionally, external dose coefficient values for air submersion, exposure to contaminated ground surface, and exposure to soil contaminated to an infinite depth are also presented. PMID:16340608
Chazel, V; Houpert, P; Paquet, F; Ansoborlo, E
2001-01-01
In the Human Respiratory Tract Model (HRTM) described in ICRP Publication 66, time-dependent dissolution is described by three parameters: the fraction dissolved rapidly, fr, and the rapid and slow dissolution rates sr and ss. The effect of these parameters on the dose coefficient has been studied. A theoretical analysis was carried out to determine the sensitivity of the dose coefficient to variations in the values of these absorption parameters. Experimental values of the absorption parameters and the doses per unit intake (DPUI) were obtained from in vitro dissolution tests, or from in vivo experiments with rats, for five industrial uranium compounds UO2, U3O8, UO4, UF4 and a mixture of uranium oxides. These compounds were classified in terms of absorption types (F, M or S) according to ICRP. The overall result was that the factor which has the greatest influence on the dose coefficient was the slow dissolution rate ss. This was verified experimentally, with a variation of 20% to 55% for the DPUI according to the absorption type of the compound. In contrast, the rapid dissolution rate sr had little effect on the dose coefficient, excepted for Type F compounds. PMID:11487809
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...
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.
Banerjee, S.; Howard, P.H.
1988-07-01
Octanol-water partition coefficients (K/sub ow/) of 75 compounds ranging over 9 orders of magnitude are correlated by log K/sub ow/ = -0.40 + 0.73 log (..gamma../sub W/)/sub U/ -0.39 log (..gamma../sub 0/)/sub U/ (r = 0.98), where (..gamma..//sub W/)/sub U/ and (..gamma../sub 0/)/sub U/ are UNIFAC-derived activity coefficients in water and octanol, respectively. The constants 0.73 and -0.39 are obtained empirically and are intended to compensate for group nonadditivity. Correction factors of similar magnitude are obtained in independent correlations of water solubility with (..gamma../sub W/)/sub U/ and of octanol solubility with (..gamma../sub 0/)/sub U/, thereby confirming the validity of the approach.
Sun, Wei; Chou, Chih-Ping; Stacy, Alan W; Ma, Huiyan; Unger, Jennifer; Gallaher, Peggy
2007-02-01
Cronbach's a is widely used in social science research to estimate the internal consistency of reliability of a measurement scale. However, when items are not strictly parallel, the Cronbach's a coefficient provides a lower-bound estimate of true reliability, and this estimate may be further biased downward when items are dichotomous. The estimation of standardized Cronbach's a for a scale with dichotomous items can be improved by using the upper bound of coefficient phi. SAS and SPSS macros have been developed in this article to obtain standardized Cronbach's a via this method. The simulation analysis showed that Cronbach's a from upper-bound phi might be appropriate for estimating the real reliability when standardized Cronbach's a is problematic. PMID:17552473
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)
NASA Astrophysics Data System (ADS)
Bakhshan, Younes; Omidvar, Alireza
2015-12-01
Micro scale gas flows have attracted significant research interest in the last two decades. In this research, the fluid flow of gases in a stepped micro-channel has been conducted. Wide range of Knudsen number has been implemented using the Lattice Boltzmann (MRT) method in this study. A modified second-order slip boundary condition and a Bosanquet-type effective viscosity are used to consider the velocity slip at the boundaries and to cover the slip and transition regimes of flow to obtain an accurate simulation of rarefied gases. The flow specifications such as pressure loss, velocity profile, stream lines and friction coefficient at different conditions have been presented. The results show, good agreement with available experimental data. The calculation shows, that the friction coefficient decreases with increasing the Knudsen number and stepping the micro-channel has an inverse effect on the friction coefficient value. Furthermore, a new correlation is suggested for calculation of the friction coefficient in the stepped micro-channel flows as below;
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)
Grant, Sharon; Schacht, Veronika J; Escher, Beate I; Hawker, Darryl W; Gaus, Caroline
2016-03-15
Freely dissolved aqueous concentration and chemical activity are important determinants of contaminant transport, fate, and toxic potential. Both parameters are commonly quantified using Solid Phase Micro-Extraction (SPME) based on a sorptive polymer such as polydimethylsiloxane (PDMS). This method requires the PDMS-water partition constants, KPDMSw, or activity coefficient to be known. For superhydrophobic contaminants (log KOW >6), application of existing methods to measure these parameters is challenging, and independent measures to validate KPDMSw values would be beneficial. We developed a simple, rapid method to directly measure PDMS solubilities of solid contaminants, SPDMS(S), which together with literature thermodynamic properties was then used to estimate KPDMSw and activity coefficients in PDMS. PDMS solubility for the test compounds (log KOW 7.2-8.3) ranged over 3 orders of magnitude (4.1-5700 μM), and was dependent on compound class. For polychlorinated biphenyls (PCBs) and polychlorinated dibenzo-p-dioxins (PCDDs), solubility-derived KPDMSw increased linearly with hydrophobicity, consistent with trends previously reported for less chlorinated congeners. In contrast, subcooled liquid PDMS solubilities, SPDMS(L), were approximately constant within a compound class. SPDMS(S) and KPDMSw can therefore be predicted for a compound class with reasonable robustness based solely on the class-specific SPDMS(L) and a particular congener's entropy of fusion, melting point, and aqueous solubility. PMID:26881312
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. PMID:24832575
Borissova, R; Kirova, E
1996-12-01
It has been proposed that the parameter of relative effectiveness coefficient (REC) be used for the qualitative assessment of toothpastes containing active ingredients. REC is the ratio between the concentration of the active component in water eluates obtained after three minutes and adequately prolonged (up to the reaching of equilibrium state) dispersion of the toothpaste in distilled water at a 1:4 ratio (condition simulating the use of toothpaste in the oral cavity). The change in REC after storage following its production, as well as testing the toothpaste stability at high and low temperatures, provides an evidence for deviations in its quality. REC was applied for the assessment of toothpastes containing 0.5% zinc citrate as an active ingredient. PMID:8996867
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.
Parker, James K; Payne, Walter A; Cody, Regina J; Nesbitt, Fred L; Stief, Louis J; Klippenstein, Stephen J; Harding, Lawrence B
2007-02-15
The rate coefficient has been measured under pseudo-first-order conditions for the Cl+CH3 association reaction at T=202, 250, and 298 K and P=0.3-2.0 Torr helium using the technique of discharge-flow mass spectrometry with low-energy (12-eV) electron-impact ionization and collision-free sampling. Cl and CH3 were generated rapidly and simultaneously by reaction of F with HCl and CH4, respectively. Fluorine atoms were produced by microwave discharge in an approximately 1% mixture of F2 in He. The decay of CH3 was monitored under pseudo-first-order conditions with the Cl-atom concentration in large excess over the CH3 concentration ([Cl]0/[CH3]0=9-67). Small corrections were made for both axial and radial diffusion and minor secondary chemistry. The rate coefficient was found to be in the falloff regime over the range of pressures studied. For example, at T=202 K, the rate coefficient increases from 8.4x10(-12) at P=0.30 Torr He to 1.8x10(-11) at P=2.00 Torr He, both in units of cm3 molecule-1 s-1. A combination of ab initio quantum chemistry, variational transition-state theory, and master-equation simulations was employed in developing a theoretical model for the temperature and pressure dependence of the rate coefficient. Reasonable empirical representations of energy transfer and of the effect of spin-orbit interactions yield a temperature- and pressure-dependent rate coefficient that is in excellent agreement with the present experimental results. The high-pressure limiting rate coefficient from the RRKM calculations is k2=6.0x10(-11) cm3 molecule-1 s-1, independent of temperature in the range from 200 to 300 K. PMID:17253663
NASA Technical Reports Server (NTRS)
Predoi-Cross, A.; Hambrook, Kyle; Brawley-Tremblay, Marco; Bouanich, J. P.; Smith, Mary Ann H.
2006-01-01
In this paper, we report measured Lorentz N2-broadening and N2-induced pressure-shift coefficients of CH3D in the v2 fundamental band using a multispectrum fitting technique. These measurements were made by analyzing 11 laboratory absorption spectra recorded at 0.0056 cm(exp -1) resolution using the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory on Kitt Peak, Arizona. The spectra were obtained using two absorption cells with path lengths of 10.2 and 25 cm. The total sample pressures ranged from 0.98 to 402.25 Torr with CH3D volume mixing ratios of 0.01 in nitrogen. We have been able to determine the N2 pressure- broadening coefficients of 368 v2 transitions with quantum numbers as high as J"= 20 and K = 16, where K" = K' equivalent to K (for a parallel band). The measured N2-broadening coefficients range from 0.0248 to 0.0742 cm(exp -1) atm(exp -1) at 296 K. All the measured pressure-shifts are negative. The reported N2-induced pressure-shift coefficients vary from about 0.0003 to 0.0094 cm(exp -1) atm(exp -1). We have examined the dependence of the measured broadening and shift parameters on the J", and K quantum numbers and also developed empirical expressions to describe the broadening coefficients in terms of m (m = -J", J", and J" + 1 in the (sup Q)P-, (sup Q)Q-, and (sup Q)R-branch, respectively) and K. On average, the empirical expressions reproduce the measured broadening coefficients to within 4.7%. The N2-broadening and pressureshift coefficients were calculated on the basis of a semiclassical model of interacting linear molecules performed by considering in addition to the electrostatic contributions the atom atom Lennard-Jones potential. The theoretical results of the broadening coefficients are in good overall agreement with the experimental data (8.7%). The N2-pressure shifts whose vibrational contribution is derived from parameters fitted in the (sup Q)Q-branch of self-induced shifts of CH3D, are also in
NASA Astrophysics Data System (ADS)
Adineh, V. R.; Coufal, O.; Bartlova, M.
2015-10-01
This work reports theoretical calculations of electrical discharge machining (EDM) radiative properties for mixture systems of N2-C, N2-Cu and N2-W arc plasmas, in the temperature range of 3000-10 000 K, and at 1 and 10 bar pressures. Radiative properties are computed for various plasma sizes as well as vapour proportions. Calculations consider line overlapping with spectrum coverage from 30 to 10 000 nm. Doppler, Natural, Van-der-Waals, Resonance and Stark broadening are taken into account as the line broadening mechanisms. Besides, continuum calculations consider bound-free and free-free emissions along with molecular bands radiation for selected molecular systems. Results show that contamination vapours of EDM electrode have strong influence on the amount of EDM plasma radiation to the surrounding environment. However, comparison of impurities from workpiece with electrode one indicates that Fe vapour has stronger impact on modifying the EDM arc plasma radiative properties, compared to the C, Cu and W species studied in this research.
NASA Astrophysics Data System (ADS)
Kirillov, A. S.
2014-01-01
The removal rates of Herzberg states of molecular oxygen O2(cΣu-, v = 0-16), O2(AΔu, v = 0-11), O2(AΣu+, v = 0-10) in the collisions with ground-state CO2, CO, N2, O2 molecules are calculated according to analytical expressions. The study includes a consideration of intramolecular electron energy transfers without and with vibrational excitation of target molecules and intermolecular processes. The preliminary calculations show important role of electronic-vibrational energy transfer processes in the quenching O2(AΣu+, v) + CO2; O2(cΣu-, v) + CO2, CO, N2; O2(AΔu, v) + O2. Reasonable agreement of the calculated rate coefficients with data of laser experimental measurements is obtained.
Calculation of Nonlinear Thermoelectric Coefficients of InAs1- x Sb x Using Monte Carlo Method
NASA Astrophysics Data System (ADS)
Banan Sadeghian, Ramin; Bahk, Je-Hyeong; Bian, Zhixi; Shakouri, Ali
2012-06-01
It was found that the nonlinear Peltier effect could take place and increase the cooling power density when a lightly doped thermoelectric material is under a large electrical field. This effect is due to the Seebeck coefficient enhancement from an electron distribution far from equilibrium. In the nonequilibrium transport regime, the solution of the Boltzmann transport equation in the relaxation-time approximation ceases to apply. The Monte Carlo method, on the other hand, proves to be a capable tool for simulation of semiconductor devices at small scales as well as thermoelectric effects with local nonequilibrium charge distribution. InAs1- x Sb x is a favorable thermoelectric material for nonlinear operation owing to its high mobility inherited from the binary compounds InSb and InAs. In this work we report simulation results on the nonlinear Peltier power of InAs1- x Sb x at low doping levels, at room temperature and at low temperatures. The thermoelectric power factor in nonlinear operation is compared with the maximum value that can be achieved with optimal doping in the linear transport regime.
Calculation of Nonlinear Thermoelectric Coefficients of InAs1-xSbx Using Monte Carlo Method
Sadeghian, RB; Bahk, JH; Bian, ZX; Shakouri, A
2011-12-28
It was found that the nonlinear Peltier effect could take place and increase the cooling power density when a lightly doped thermoelectric material is under a large electrical field. This effect is due to the Seebeck coefficient enhancement from an electron distribution far from equilibrium. In the nonequilibrium transport regime, the solution of the Boltzmann transport equation in the relaxation-time approximation ceases to apply. The Monte Carlo method, on the other hand, proves to be a capable tool for simulation of semiconductor devices at small scales as well as thermoelectric effects with local nonequilibrium charge distribution. InAs1-xSb is a favorable thermoelectric material for nonlinear operation owing to its high mobility inherited from the binary compounds InSb and InAs. In this work we report simulation results on the nonlinear Peltier power of InAs1-xSb at low doping levels, at room temperature and at low temperatures. The thermoelectric power factor in nonlinear operation is compared with the maximum value that can be achieved with optimal doping in the linear transport regime.
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
Hasnain, Sabeeha; McClendon, Christopher L; Hsu, Monica T; Jacobson, Matthew P; Bandyopadhyay, Pradipta
2014-01-01
A new coarse-grained model of the E. coli cytoplasm is developed by describing the proteins of the cytoplasm as flexible units consisting of one or more spheres that follow Brownian dynamics (BD), with hydrodynamic interactions (HI) accounted for by a mean-field approach. Extensive BD simulations were performed to calculate the diffusion coefficients of three different proteins in the cellular environment. The results are in close agreement with experimental or previously simulated values, where available. Control simulations without HI showed that use of HI is essential to obtain accurate diffusion coefficients. Anomalous diffusion inside the crowded cellular medium was investigated with Fractional Brownian motion analysis, and found to be present in this model. By running a series of control simulations in which various forces were removed systematically, it was found that repulsive interactions (volume exclusion) are the main cause for anomalous diffusion, with a secondary contribution from HI. PMID:25180859
SNS Sample Activation Calculator Flux Recommendations and Validation
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.
NASA Astrophysics Data System (ADS)
de Urquijo, Jaime; Basurto, E.; Juarez, A. M.; Ness, Kevin; Robson, Robert; Brunger, Michael; White, Ron
2014-10-01
The drift velocity of electrons in mixtures of gaseous water with helium and argon are measured over the range of reduced electric fields from 0--300 Td using a pulsed-Townsend technique. Small admixtures of water to both helium and argon are found to produce negative differential conductivity (NDC), despite NDC being absent from the pure gases. Comparison of the measured drift velocities with those calculated from a multi-term solution of Boltzmann's equation provides a further discriminative assessment on the accuracy and completeness of electron water vapour cross-sections. Funding acknowledgements: ARC, Mexican govt (PAPIIT IN 111014).
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.
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.
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. PMID:11606240
Polynomial coefficients for calculating O2 Schumann-Runge cross sections at 0.5/cm resolution
NASA Technical Reports Server (NTRS)
Minschwaner, K.; Anderson, G. P.; Hall, L. A.; Yoshino, K.
1992-01-01
O2 cross sections from 49,000 to 57,000/cm have been fitted with temperature dependent polynomial expressions, providing an accurate and efficient means of determining Schumann-Runge band cross sections for temperatures between 130 and 500 K. The least squares fits were carried out on a 0.5/cm spectral grid, using cross sections obtained from a Schumann-Runge line-by-line model that incorporates the most recent spectroscopic data. The O2 cross sections do not include the underlying Herzberg continuum, but they do contain contributions from the temperature dependent Schumann-Runge continuum. The cross sections are suitable for use in UV transmission calculations at high spectral resolution. They should also prove useful for updating existing parameterizations of ultraviolet transmission and O2 photolysis.
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.
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.
NASA Astrophysics Data System (ADS)
Bernhard, G.; Evans, R. D.; Labow, G. J.; Oltmans, S. J.
2005-05-01
The Dobson spectrophotometer is the primary standard instrument for ground-based measurements of total column ozone. The accuracy of its data depends on the knowledge of ozone absorption coefficients used for data reduction. We document an error in the calculations that led to the set of absorption coefficients currently recommended by the World Meteorological Organisation (WMO). This error has little effect because an empirical adjustment was applied to the original calculations before the coefficients were adopted by WMO. We provide evidence that this adjustment was physically sound. The coefficients recommended by WMO are applied in the Dobson network without correction for the temperature dependence of the ozone absorption cross sections. On the basis of data measured by Dobson numbers 80 and 82, which were operated by the National Oceanic and Atmospheric Administration (NOAA) Climate Monitoring and Diagnostics Laboratory at the South Pole, we find that omission of temperature corrections may lead to systematic errors in Dobson ozone data of up to 4%. The standard Dobson ozone retrieval method further assumes that the ozone layer is located at a fixed height. This approximation leads to errors in air mass calculations, which are particularly relevant at high latitudes where ozone measurements are performed at large solar zenith angles (SZA). At the South Pole, systematic errors caused by this approximation may exceed 2% for SZAs larger than 80°. The bias is largest when the vertical ozone distribution is distorted by the "ozone hole" and may lead to underestimation of total ozone by 4% at SZA = 85° (air mass 9). Dobson measurements at the South Pole were compared with ozone data from a collocated SUV-100 UV spectroradiometer and Version 8 overpass data from NASA's Total Ozone Mapping Spectrometer (TOMS). Uncorrected Dobson ozone values tend to be lower than data from the two other instruments when total ozone is below 170 Dobson units or SZAs are larger than
Osmotic and Activity Coefficients of the {xZnCl2 + (1 - x)ZnSO4}(aq) System at 298.15 K
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.
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
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...
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.
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
NASA Astrophysics Data System (ADS)
Mäder, A.; Fleischmann, A.; Fang, Ye; Ruck, W.; Krahl, J.
2012-05-01
In this work we analyzed the strength of the intermolecular forces between biodiesel and the entrainer and their influence on the entrainer's ability to interact with biodiesel. Furthermore we investigated the influence of the chemical structure of an entrainer to the interaction with biodiesel. For this purpose the activity coefficients γ∞ at infinite dilution of acids, aldehydes, ketones and alcohols in biodiesel were measured with the method of headspace gas chromatography (HSGC). Short-chained acids showed the highest interaction of the analyzed entrainers caused by their ability to build hydrogen bonds with biodiesel. Increased chain length of the acids cause reduced interaction with biodiesel, which is mainly due to the higher obstruction of the acid molecule and therefore the reduced ability to build hydrogen bonds with biodiesel. Aldehydes, ketones and alcohols showed lower interaction with biodiesel compared to the acids. Longer-chained alcohols showed increased interaction with biodiesel due to the raised London Forces and an inductive +I effect of the molecule chain.
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.
Active neutron multiplicity analysis and Monte Carlo calculations
NASA Astrophysics Data System (ADS)
Krick, M. S.; Ensslin, N.; Langner, D. G.; Miller, M. C.; Siebelist, R.; Stewart, J. E.; Ceo, R. N.; May, P. K.; Collins, L. L., Jr.
Active neutron multiplicity measurements of high-enrichment uranium metal and oxide samples have been made at Los Alamos and Y-12. The data from the measurements of standards at Los Alamos were analyzed to obtain values for neutron multiplication and source-sample coupling. These results are compared to equivalent results obtained from Monte Carlo calculations. An approximate relationship between coupling and multiplication is derived and used to correct doubles rates for multiplication and coupling. The utility of singles counting for uranium samples is also examined.
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.
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.
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…