Comparison of activity coefficient models for electrolyte systems
Lin, Yi; ten Kate, Antoon; Mooijer, Miranda;
2010-01-01
Three activity coefficient models for electrolyte solutions were evaluated and compared. The activity coefficient models are: The electrolyte NRTL model (ElecNRTL) by Aspentech, the mixed solvent electrolyte model (MSE) by OLI Systems Inc., and the Extended UNIQUAC model from the Technical Univer...
Distributing Correlation Coefficients of Linear Structure-Activity/Property Models
Sorana D. BOLBOACA
2011-12-01
Full Text Available Quantitative structure-activity/property relationships are mathematical relationships linking chemical structure and activity/property in a quantitative manner. These in silico approaches are frequently used to reduce animal testing and risk-assessment, as well as to increase time- and cost-effectiveness in characterization and identification of active compounds. The aim of our study was to investigate the pattern of correlation coefficients distribution associated to simple linear relationships linking the compounds structure with their activities. A set of the most common ordnance compounds found at naval facilities with a limited data set with a range of toxicities on aquatic ecosystem and a set of seven properties was studied. Statistically significant models were selected and investigated. The probability density function of the correlation coefficients was investigated using a series of possible continuous distribution laws. Almost 48% of the correlation coefficients proved fit Beta distribution, 40% fit Generalized Pareto distribution, and 12% fit Pert distribution.
Activity coefficients in nearly athermal model polymer/solvent systems
Sheng, Y.J.; Panagiotopoulos, A.Z. [Cornell Univ., Ithaca, NY (United States). School of Chemical Engineering; Tassios, D.P. [National Technical Univ. of Athens, Zographos (Greece). Dept. of Chemical Engineering
1995-10-01
Phase equilibria play a crucial role in the design of polymer manufacturing processes. Knowledge of the phase behavior of polymer/solvent solutions is especially important for polymer production and purification operations. Constant pressure Monte Carlo simulations were performed to study the activity coefficients of bead-spring polymers dissolved in a monomeric solvent. Activity coefficients were obtained for binary mixtures of monomer and 20-mer for compositions ranging from pure 20-mer to pure solvent, using the chain increment method to obtain the chemical potentials of long-chain solute and monomeric solvent. Infinite dilution activity coefficients were also calculated for polymeric solutes in monomeric solvents and monomeric solutes in polymeric solvents solutions with chain length up to 60. Such detailed information on activity coefficients in polymer/solvent systems with large size differences had not been available previously from simulation or experiment. Several engineering models were tested for their ability to predict the activity coefficients in these nearly a thermal systems. Results indicate that simple free-volume models can provide qualitatively accurate predictions for both short-chain solvent and long-chain solutes, provided that the functional form of the free-volume dependence is chosen appropriately.
Infinite dilution activity coefficients of solvents in fatty oil derivatives
Ferreira, Olga; Foco, Gloria
2003-01-01
http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=8&SID=V21Di6PajaHLPoM3@AJ&page=1&doc=1&colname=WOS Inverse gas-liquid chromatography has been applied to measure infinite dilution activity coefficients (γ∞) of different solutes in low and high molecular weight triacylglycerides (TAGs) and in mixtures of carboxylic acids with TAGs. The γ∞ data obtained were used to determine binary interaction and size related parameters for the GCA-EOS group contribut...
A molecular simulation-based method for the estimation of activity coefficients for alkane solutions
Kontogeorgis, Georgios; Epaminondas, Voutsas; Dimitrios, Tassios
1996-01-01
In a recent study Sheng et al. (1995, A.I. Ch.E. J. 41 (10) 2306-2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (gamma(1)(infinity)) and of the polymer...... compared with classical and recently proposed free-volume (FV) activity coefficient models in order to conclude on the suitability of the models for phase equilibrium calculations for asymmetric systems. On the basis of the work by Sheng et al., extrapolation methods for estimating the activity coefficient...... of a solvent and that of a polymer in real solvent-polymer systems are developed here. The so-obtained MS-based activity coefficients are compared with experimental data (in the case of solvent activities) and with the predictions of various activity coefficients models (in the case of polymer activities...
Measurement of activity coefficient at infinite dilution using the dilutor technique
Qureshi, Muhammad
2013-01-01
The goal of this Master’s thesis was to design and validate inert gas stripping equipment which would be able to measure activity coefficient at infinite dilution for chemical ompounds specially those present in bio-oil. Activity Coefficient at infinite dilution is an important parameter which is considered when designing rigorous thermal separation processes. The motivation of this research is derived by the absence of infinite dilution activity coefficient values for various chemical c...
The effect of activity coefficient on growth control of ZnO nanoparticles
Kazemi, AsiehSadat [Engineering Department, Islamic Azad University, Bojnourd Branch, Bojnourd (Iran, Islamic Republic of); Ketabi, Seyed Ahmad; Bagheri-Mohagheghi, Mohamad Mehdi [School of Physics and Center for Solid State Research, Damghan University, Damghan (Iran, Islamic Republic of); Abadyan, Mohamadreza, E-mail: abadyan@yahoo.com [Mechanical Engineering Group, Islamic Azad University, Ramsar branch, Ramsar (Iran, Islamic Republic of)
2011-01-15
In this paper, the relative importance of effective parameters such as the activity coefficient, thermal decomposition and pH of chemical additives is investigated on the control procedure of ZnO nanoparticle growth. It is found that the activity coefficient is of greater importance compared with other parameters and should not be neglected in nanosynthesis any longer. This effect of activity coefficient of additives may also improve the fabrication and properties of other applicable nanostructures.
Experimental determination of diffusion invariant coefficients in a four-component Fe-Cr-Ni-Co system is conducted for alloys with 16 mas.% of Cr, 13 mas.% of Ni, 2-14 mas.% of Co. Activation energies, corresponding to diffusion invariant coefficients are calculated by the least squares technique. The analysis of concentrational dependences of these coefficients has shown that under a low cobalt content the system can be characterized by the unique activation energy value
A molecular simulation-based method for the estimation of activity coefficients for alkane solutions
Kontogeorgis, Georgios; Epaminondas, Voutsas; Dimitrios, Tassios
1996-01-01
In a recent study Sheng et al. (1995, A.I. Ch.E. J. 41 (10) 2306-2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (gamma(1)(infinity)) and of the polymer in ...
UNIQUAC activity coefficient model for the systems of 1-propanol + water and 2-propanol + water
Numuang, C.; Kaewsichan, L.
2005-01-01
Predictions of vapor liquid equilibria and azeotrope conditions of binary systems of 1-propanol+ water and 2-propanol+water at 30, 60, and 100 kPa were conducted in this work. UNIQUAC activity coefficient and ideal gas models represented behavior of the systems in liquid phase and vapor phase respectively. Experimental data collected from the literature (Gobaldon et al., 1996 and Marzal et al., 1996) were used to calculate energy interaction parameters of the UNIQUAC activity coefficient mode...
Miller, D G
2007-05-16
Activity coefficient derivatives with respect to molality are presented for the Scatchard Neutral Electrolyte description of a ternary common-ion electrolyte system. These quantities are needed for the calculation of 'diffusion Onsager coefficients' and in turn for tests of the Onsager Reciprocal Relations in diffusion. The usually-omitted b{sub 23} term is included. The direct SNE binary approximations and a further approximation are discussed. Binary evaluation strategies other than constant ionic strength are considered.
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
Mester, Zoltan; Panagiotopoulos, Athanassios Z., E-mail: azp@princeton.edu [Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States)
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.
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
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
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
Yi Lin CAO; Huan Ying LI
2003-01-01
In this paper, we calculated 37 structural descriptors of 174 organic compounds. The154 molecules were used to derive quantitative structure-infinite dilution activity coefficientrelationship by genetic programming, the other 20 compounds were used to test the model. Theresult showed that molecular partition property and three-dimensional structural descriptors havesignificant influence on the infinite dilution activity coefficients.
Nurak Grisdanurak; Katawut Keowkrai; Lupong Kaewsichan
2004-01-01
The UNIQUAC activity coefficient model and fugacity coefficient model of modified Redlich-Kwong predicted vapor-liquid equilibrium between carbon dioxide and water efficiently. The activity coefficient model needed the energy interaction parameters between molecules of carbon dioxide and water. Those parameters can be obtained by non-linear regression method of the experimental data of the vapor-liquid equilibria of carbon dioxide and water (Lide, 1992). The fugacity coefficient model of modi...
Livestock Sector Submodel, The: A Description of Coefficient and Activity Development
Stanley Schraufnagel; English, Burton C.; K. Eswaramoorthy
1982-01-01
The purpose of this paper is to provide an insight into the methodology used in calculating coefficients for the livestock sector of the Center for Agricultural and Rural Development's (CARD) linear programming models. The livestock sector consists of four basic livestock activitiesâ€”feeder cattle producing, feeder cattle finishing, dairy producing, and pork producing. These activities produce agricultural livestock commodities and nitrogen waste while requiring feed, water, energy, and capi...
Molecular radiotherapy: The NUKFIT software for calculating the time-integrated activity coefficient
Kletting, P.; Schimmel, S.; Luster, M. [Klinik für Nuklearmedizin, Universität Ulm, Ulm 89081 (Germany); Kestler, H. A. [Research Group Bioinformatics and Systems Biology, Institut für Neuroinformatik, Universität Ulm, Ulm 89081 (Germany); Hänscheid, H.; Fernández, M.; Lassmann, M. [Klinik für Nuklearmedizin, Universität Würzburg, Würzburg 97080 (Germany); Bröer, J. H.; Nosske, D. [Bundesamt für Strahlenschutz, Fachbereich Strahlenschutz und Gesundheit, Oberschleißheim 85764 (Germany); Glatting, G. [Medical Radiation Physics/Radiation Protection, Medical Faculty Mannheim, Heidelberg University, Mannheim 68167 (Germany)
2013-10-15
Purpose: Calculation of the time-integrated activity coefficient (residence time) is a crucial step in dosimetry for molecular radiotherapy. However, available software is deficient in that it is either not tailored for the use in molecular radiotherapy and/or does not include all required estimation methods. The aim of this work was therefore the development and programming of an algorithm which allows for an objective and reproducible determination of the time-integrated activity coefficient and its standard error.Methods: The algorithm includes the selection of a set of fitting functions from predefined sums of exponentials and the choice of an error model for the used data. To estimate the values of the adjustable parameters an objective function, depending on the data, the parameters of the error model, the fitting function and (if required and available) Bayesian information, is minimized. To increase reproducibility and user-friendliness the starting values are automatically determined using a combination of curve stripping and random search. Visual inspection, the coefficient of determination, the standard error of the fitted parameters, and the correlation matrix are provided to evaluate the quality of the fit. The functions which are most supported by the data are determined using the corrected Akaike information criterion. The time-integrated activity coefficient is estimated by analytically integrating the fitted functions. Its standard error is determined assuming Gaussian error propagation. The software was implemented using MATLAB.Results: To validate the proper implementation of the objective function and the fit functions, the results of NUKFIT and SAAM numerical, a commercially available software tool, were compared. The automatic search for starting values was successfully tested for reproducibility. The quality criteria applied in conjunction with the Akaike information criterion allowed the selection of suitable functions. Function fit
Zilbergleyt, B
2002-01-01
The article compares traditional coefficients of thermodynamic activity as a parameter related to individual chemical species to newly introduced reduced chaotic temperatures as system characteristics, both regarding their usage in thermodynamic simulation of open chemical systems. Logical and mathematical backgrounds of both approaches are discussed. It is shown that usage of reduced chaotic temperatures and the Method of Chemical Dynamics to calculate chemical and phase composition in open chemical systems is much less costly, easier to perform and potentially leads to better precision.
无
2000-01-01
@@1 INTRODUCTION Due to its short experimental time, little sample needed, suitable for broad temperature range, inverse gas chromatography (IGC) has been widely used to measure variety of properties of polymer systems, such as the intinite diluted activity coefficients of solvent in polymer, the glass transition temperature of polymer and the surface properties of polymer[1-5], etc. Those data have been used to develop the group contribution method for the prediction of thermodynamic proper-ties of polymer solution[6].
Activity coefficients of ferrocenium iodide in aqueous-organic salt solutions
Values of electrode potentials were obtained by the method of potentiometric titration at 298.2 K, the standard values of emf and unified activity coefficients of ferrocenium iodide in water-acetone and water-ethanol solvents of different salt composition being calculated. It is shown that interaction of ferrocenium (Fc+) with iodide can occur with formation of two forms of complexes, i.e. [Fc+I-] and [Fc+I2]-
Variation in the Activity Coefficient of Zinc Sulfate in the Presence of Sulfuric Acid
Begar, A.; Djeghlal, M. A.; Saada, A.
2012-01-01
The present study concerns the dissolution process of sphalerite in synthetic aqueous solution of sulfuric acid in the absence of oxygen, which allows zinc sulfate to be obtained from a sphalerite. The reaction product of the reaction solution in the absence of oxygen is determined using the Pitzer model used to calculate the various activity coefficients. As the leaching experiments of the present study covered the temperature range from 25° C to 200° C, it is necessa...
UNIQUAC activity coefficient model for the systems of 1-propanol + water and 2-propanol + water
Numuang, C.
2005-12-01
Full Text Available Predictions of vapor liquid equilibria and azeotrope conditions of binary systems of 1-propanol+ water and 2-propanol+water at 30, 60, and 100 kPa were conducted in this work. UNIQUAC activity coefficient and ideal gas models represented behavior of the systems in liquid phase and vapor phase respectively. Experimental data collected from the literature (Gobaldon et al., 1996 and Marzal et al., 1996 were used to calculate energy interaction parameters of the UNIQUAC activity coefficient model by non-linear regression method. The obtained parameters were not dependent on temperature and mole fraction; however, those parameters were dependent on pressure of the system. The mean absolute error of vapor mole fraction of alcohol and water were in the range 3.86-4.65% and 2.33-3.28% respectively for the binary system of 1-propanol +water. The mean absolute error of vapor mole fraction of alcohol and water were in the range 1.93-2.06% and 1.47-1.94% respectively for the binary system of 2-propanol+water. The thermodynamics consistency test proved that the UNIQUAC activity coefficient model was satisfied very well with Gibbs- Duhem equation.
Objective: The goal of this study was to evaluate whether the values of ADC in spondylarthritis axial active inflammatory lesions are different from ADC values in type 1 Modic changes. Subjects and methods: 95 patients with recent lumbar pain, including 46 patients with diagnosed or suspected spondylarthritis and 49 patients with purely degenerative history, underwent spine MRI. T1w, STIR, and diffusion-weighted images (DWI) were obtained. Two musculoskeletal radiologists interpreted the images. Axial active inflammatory lesions from the SpA group and type 1 Modic changes from the degenerative group were identified on T1w and STIR sequences. ADC values from these lesions and from healthy subchondral bone were compared. Results: All axial active inflammatory lesions (n = 27) and type 1 Modic changes (n = 22) identified in T1w and STIR images were visible on DWI. ADC values were significantly higher (p < 0.05) for axial active inflammatory lesions (median = 0.788 × 10−3 mm2/s, IQR 25–75 [0.7 × 10−3 mm2/s; 0.9 × 10−3 mm2/s]) than for type 1 Modic changes (median = 0.585 × 10−3 mm2/s, IQR 25–75 [0.55 × 10−3 mm2/s; 0.60 × 10−3 mm2/s]) and normal subchondral bone (median = 0.443 × 10−3 mm2/s, IQR 25–75 [0.40 × 10−3 mm2/s; 0.50 × 10−3 mm2/s]). Intra-class correlation coefficients for intra- and inter-reader ADC values comparison were excellent (0.89 and 0.98 respectively). Conclusion: DWI is a sensitive and fast sequence that offer the possibility of quantifying diffusion coefficients of the lesions, which could help to discriminate between spondylarthritis axial active inflammatory and type 1 Modic changes
Dagmar Sigmundová
2012-01-01
Full Text Available BACKGROUND: An adequate statistical analysis of obtained data is a necessary condition for the right interpretation of results followed by correct formulation of conclusions. The use of appropriate statistical procedures is repeatedly a subject of justified criticism and recommendations in our and other international publications. For example, during the interpretation of results we often "blindly" rely on the statistical significance, and the practical significance of the research is ignored. OBJECTIVE: The main aim of this study is to highlight the formulation of the practical significance of the results and its correct interpretation. We used an analysis of the international studies and own findings from physical activity monitoring. Another aim is to introduce an applicable eﬀect size coefficient as a guide for assessing the practical significance. METHODS: Materials for formulating rules to assess the practical significance and introduction of eﬀect size coefficients was comprised of the 29 international and Czech studies about the level of week and short time (PE lesson, training, exercise lesson physical activity of Czech children and adolescents (1,129 girls and 938 boys, and adults (5,727 females and 5,426 males with use of accelerometers, pedometers and IPAQ questionnaires during 2000-2010. RESULTS: Rules for assessing the practical significance consider measurement error, data variability and the size of position from the beginning on the measurement scale. The formulation of the practical significance should include - a a determination of the minimal values of certain measurement unit that will be limiting for assessing the significancy of the diﬀerence; b the determination of a minimal size of mutual relationship between the expected results and findings. The presentation of the "eﬀect size" coefficients (d, r, r2, K2, ω2 comprises of their definition, the conditions for use as well as the calculation and interpretation of
T. Raatikainen
2005-01-01
Full Text Available In this work, existing and modified activity coefficient models are examined in order to assess their capabilities to describe the properties of aqueous solution droplets relevant in the atmosphere. Five different water-organic-electrolyte activity coefficient models were first selected from the literature. Only one of these models included organics and electrolytes which are common in atmospheric aerosol particles. In the other models, organic species were solvents such as alcohols, and important atmospheric ions like NH4+ could be missing. The predictions of these models were compared to experimental activity and solubility data in aqueous single electrolyte solutions with 31 different electrolytes. Based on the deviations from experimental data and on the capabilities of the models, four predictive models were selected for fitting of new parameters for binary and ternary solutions of common atmospheric electrolytes and organics. New electrolytes (H+, NH4+, Na+, Cl-, NO3- and SO42- and organics (dicarboxylic and some hydroxy acids were added and some modifications were made to the models if it was found useful. All new and most of the existing parameters were fitted to experimental single electrolyte data as well as data for aqueous organics and aqueous organic-electrolyte solutions. Unfortunately, there are very few data available for organic activities in binary solutions and for organic and electrolyte activities in aqueous organic-electrolyte solutions. This reduces model capabilities in predicting solubilities. After the parameters were fitted, deviations from measurement data were calculated for all fitted models, and for different data types. These deviations and the calculated property values were compared with those from other non-electrolyte and organic-electrolyte models found in the literature. Finally, hygroscopic growth factors were calculated for four 100 nm organic-electrolyte particles and these predictions were compared to
Agreement of electrolyte models with activity coefficient data of sulfuric acid in water
Highlights: • A 3-parameter Pitzer equation for γ±vs. m is used in analyzing aqueous H2SO4. • The equation fits better for aqueous H2SO4 as 1–3, than 1–2 or 1–1/1–2 electrolyte. • The 1–2 analysis is the worst, obtained with negative values of the β(1) parameter. • Pitzer model cannot distinguish between electrolyte families, ionization modes. • The DH–SiS model analyzes aqueous H2SO4 as 1–3 electrolyte better than Pitzer model. - Abstract: The calculation of thermodynamic properties of many strong electrolytes in solution, including aqueous sulfuric acid, has been performed over the past four decades using so-called thermodynamic models, such as the well-known Pitzer model. I have recently pointed out (Fraenkel, 2012) [15,16] that H2SO4 in water appears to follow the mean ionic activity pattern of a strong 1–3 electrolyte, and postulated that this H3A acid may be H4SO5 fully ionizing to 3H+ (3H3O+) and HSO53-. This contrasts with the traditional view of the aqueous acid – claimed to be supported by thermodynamic models – according to which H2SO4 retains its molecular structure in water and dissociates primarily to H+ and HSO4-, and at <0.1 M, HSO4- dissociates further to H+ and SO42-. I now show that a good fit of Pitzer model with the activity coefficients reported by Hamer and Harned can be obtained for the “1–3 H2SO4” even by using the simple 3-parameter equation of the model; the best-fit Pitzer parameters are β(0) = 0.240, β(1) = 4.30 and CMX = −0.0134, and the standard deviation, σ is 0.0152. With the corrected activity coefficients as proposed in the first reference above, the best-fit parameters are β(0) = 0.230, β(1) = 3.60 and CMX = −0.0120, and σ = 0.0081. σ of the analysis of the “1–3 acid” is in both cases considerably lower than that of the “1–2 acid” (σ = 0.049) that provides a best-fit β(1) value of −3.000; a negative β(1) is inappropriate since it is parallel to a negative ion
Limiting activity coefficients of some aromatic and aliphatic nitro compounds in water
Benes, M.; Dohnal, V. [Inst. of Chemical Technology, Prague (Czech Republic). Dept. of Physical Chemistry
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.
Nurak Grisdanurak
2004-11-01
Full Text Available The UNIQUAC activity coefficient model and fugacity coefficient model of modified Redlich-Kwong predicted vapor-liquid equilibrium between carbon dioxide and water efficiently. The activity coefficient model needed the energy interaction parameters between molecules of carbon dioxide and water. Those parameters can be obtained by non-linear regression method of the experimental data of the vapor-liquid equilibria of carbon dioxide and water (Lide, 1992. The fugacity coefficient model of modified Redlich- Kwong needed only some physical properties of carbon dioxide and water without any interaction parameters. The experimental data had ranges of temperature and partial pressure of carbon dioxide between 10 to 100ºC and 5 to 1,200 kPa, respectively. The parameters for the activity coefficient model are temperature dependent but are not concentration dependent. The regression results gave good agreements with the experimental data in which the mean absolute error (MAE between experiment and calculated partial pressure of carbon dioxide was 2.72% and the mean absolute standard deviation (MAD of that error was 1.35%. Comparing the effects of activity coefficients and fugacity coefficients, we found that the non-ideality in vapor phase was more influential than the non-ideality in liquid phase.
Experimental Identification of Dynamic Coefficients of Tilting-Pad Bearings with Active Lubrication
Salazar, Jorge Andrés González; Cerda Varela, Alejandro Javier; Santos, Ilmar
supply unit, b) servovalves, c) radial injection nozzles, d) displacement sensors and e) well-tuned digital controllers which turn the bearing static and dynamic properties controllable. A scaled-down industrial rotor, composed by a flexible rotor supported by a four rocker LBP tilting-pad journal......This article presents the experimental identification of the equivalent dynamic coefficients of an activelylubricated bearing under different lubrication regimes, namely: passive (no injection flow), hybrid (constant injection flow) and feedback-controlled (variable injection flow) lubrication. The...... bearing featuring active lubrication under light load conditions, is used for such a goal. The experimental identification is performed in the frequency domain by means of the measured FRFs and a finite element model of the rotor. The comparison between results under the different lubrication regimes...
Full text: One of the major problems encountered during the irradiation of large inhomogeneous samples in performing activation analysis using neutron is the perturbation of the neutron field due to absorption and scattering of neutron within the sample as well as along the neutron guide in the case of prompt gamma activation analysis. The magnitude of this perturbation shown by self-shielding coefficient and flux depression depend on several factors including the average neutron energy, the size and shape of the sample, as well as the macroscopic absorption cross section of the sample. In this study, we use Monte Carlo N-Particle codes to simulate the variation of neutron self-shielding coefficient and thermal flux depression factor as a function of the macroscopic thermal absorption cross section. The simulation works was carried out using the high performance computing facility available at UTM while the experimental work was performed at the tangential beam port of Reactor TRIGA PUSPATI, Malaysia Nuclear Agency. The neutron flux measured along the beam port is found to be in good agreement with the simulated data. Our simulation results also reveal that total flux perturbation factor decreases as the value of absorption increases. This factor is close to unity for low absorbing sample and tends towards zero for strong absorber. In addition, sample with long mean chord length produces smaller flux perturbation than the shorter mean chord length. When comparing both the graphs of self-shielding factor and total disturbance, we can conclude that the total disturbance of the thermal neutron flux on the large samples is dominated by the self-shielding effect. (Author)
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 μ (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 IC50 value on the basis of μ 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 qm=41.17mg/(gMLVSSh), Ks=1.104mg/L, and Ki=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
Prediction of Infinite Dilution Activity Coefficients of Halogenated Hydrocarbons in Water
XU Hui-Ying; MIN Jian-Qing
2008-01-01
Geometrical optimization and electrostatic potential calculations have been performed for a series of halogenated hydrocarbons at the HF/Gen-6d level. A number of electrostatic potentials and the statistically based structural descriptors derived from these electrostatic potentials have been obtained. Multiple linear regression analysis and artificial neural network are employed simultaneously in this paper. The result shows that the parameters derived from electrostatic potentials σ2tot, Vs and ΣVs+, together with the molecular volume (Vmc) can be used to express the quantitative structure-infinite dilution activity coefficients (γ∞) relationship of halogenated hydrocarbons in water. The result also demonstrates that the model obtained by using BFGS quasi-Newton neural network method has much better predictive capability than that from multiple linear regression. The goodness of the model has been validated through exploring the predictive power for the external test set. The model obtained via neural network may be applied to predict γ∞ of other halogenated hydrocarbons not present in the data set.
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.
Highlights: → Problem of ionic activity coefficients, determined by potentiometry, is reconsidered. → They are found to be functions of mean activity coefficients and transport numbers of ions. → The finding is verified by calculations and comparing the results with reported data. → Calculations are performed for systems with single electrolytes and binary mixtures. - Abstract: Potentiometric measurements on cells with liquid junctions are sometimes used for calculations of single-ion activity coefficients in electrolyte solutions, the incidence of this being increased recently. As surmised by Guggenheim in the 1930s, such coefficients (of ions i), γi, are actually complicated functions of mean ionic activity coefficients, γ±, and transport numbers of ions, ti. In the present paper specific functions γi(γ±, ti) are derived for a number of cell types with an arbitrary mixture of strong electrolytes in a one-component solvent in the liquid-junction system. The cell types include cells with (i) identical electrodes, (ii) dissimilar electrodes reversible to the same ions, (iii) dissimilar electrodes reversible to ions of opposite charge signs, (iv) dissimilar electrodes reversible to different ions of the same charge sign, and (v) identical reference electrodes and an ion-selective membrane permeable to ions of only one type. Pairs of functions for oppositely charged ions are found to be consistent with the mean ionic activity coefficients as would be expected for pairs of the proper γi quantities by definition of γ±. The functions are tested numerically on some of the reported γi datasets that are the more tractable. A generally good agreement is found with data reported for cells with single electrolytes HCl and KCl in solutions, and with binary mixtures in the liquid-junction systems of KCl from the reference solutions and NaCl and HCl from the test solutions. It is found that values of γi(γ±, ti) functions, in general, do depend on the
Sloth, Peter
1993-01-01
The grand canonical ensemble has been used to study the evaluation of single ion activity coefficients in homogeneous ionic fluids. In this work, the Coulombic interactions are truncated according to the minimum image approximation, and the ions are assumed to be placed in a structureless......, homogeneous dielectric continuum. Grand canonical ensemble Monte Carlo calculation results for two primitive model electrolyte solutions are presented. Also, a formula involving the second moments of the total correlation functions is derived from fluctuation theory, which applies for the derivatives of the...... individual ionic activity coefficients with respect to the total ionic concentration. This formula has previously been proposed on the basis of somewhat different considerations....
Raventos-Duran, T.; M. Camredon; R. Valorso; B. Aumont
2010-01-01
The Henry's law coefficient is a key property needed to address the multiphase behaviour of organics in the atmosphere. Methods that can reliably predict the values for the vast number of organic compounds of atmospheric interest are therefore required. The effective Henry's law coefficient H* in air-water systems at 298 K was compiled from literature for 488 organic compounds bearing functional groups of atmospheric relevance. This data set was used to assess the reliabili...
Application of MultiScale Hidden Markov Modeling Wavelet Coefficients to fMRI Activation Detection
Fangyuan Nan
2008-01-01
Full Text Available Problem Statement: The problem of detection of functional magnetic resonance images (fMRIs, that is, to decide active and nonactive regions of human brain from fMRIs is studied in this paper. fMRI research is finding and will find more and more applications in diagnosing and treating brain diseases like depression and schizophrenia. At its initial stage fMRI detection are pixel-wise methods, which do not take advantage of mutual information among neighboring pixels. Ignoring such spatial information can reduce detection accuracy. During past decade, many efforts have been focusing on taking advantage of spatial correlation inherent in fMRI data. Most well known is smoothing using a fixed Gaussian filter and the compensation for multiple testing using Gaussian random field theory as used by Statistical Parametric Mapping (SPM. Other methods including wavelets had also been proposed by the community. Approach: In this study a novel two-step approach was put forward that incorporates spatial correlation information and is amenable to analysis and optimization. First, a new multi scale image segmentation algorithm was proposed to decompose the correlation image into several different regions, each of which is of homogeneous statistical behavior. Second, each region will be classified independently as active or inactive using existing pixel-wise test methods. The image segmentation consists of two procedures: Edge detection followed by label estimation. To deduce the presence or absence of an edge from continuous data, two fundamental assumption of our algorithm are 1 each wavelet coefficient was described by a 2-state Gaussian Mixture Model (GMM; 2 across scale, each state is caused by its parent state, hence the Multiscale Hidden Markov Model (MHMM. The states of Markov chain are unknown ("hidden" and represent the presence (state 1 or absence (state 0 of edges. Using this interpretation, the edge detection problem boils down to the posterior state
Abildskov, Jens; Constantinou, Leonidas; Gani, Rafiqul
1996-01-01
A simple modification of group contribution based models for estimation of liquid phase activity coefficients is proposed. The main feature of this modification is that contributions estimated from the present first-order groups in many instances are found insufficient since the first-order groups...... correlation/prediction capabilities, distinction between isomers and ability to overcome proximity effects....
ZHU Jiqin; YU Yanmei; CHEN Jian; FEI Weiyang
2007-01-01
The separations of olefin/paraffin,aromatic/aliphatic hydrocarbons or olefin isomers using ionic liquids instead of volatile solvents have interested many researchers.Activity coefficients γ∞ at infinite dilution of a solute in ionic liquid are generally used in the selection of solvents for extraction or extractive distillation.In fact,the measurement of γ∞ by gas-liquid chromatography is a speedy and costsaving method.Activity coefficients at infinite dilution of hydrocarbon solutes,such as alkanes,hexenes,alkylbenzenes,styrene,in 1-allyl-3-methylimidazolium tetrafluoroborate ([AMIM][BF4]) and 1-butyl-3-methyl imidazolium hexafluorophosphate ([BMIM][PF6]), 1-isobutenyl-3-methylimidazolium tetrafluoroborate ([MPMIM][BF4]) and [MPMIM][BF4]-AgBF4 have been determined by gas-liquid chromatography using ionic liquids as stationary phase.The measurements were carried out at different temperatures from 298 to 318 K.The separating effects of these ionic liquids for alkanes/hexane,aliphatic hydrocarbons/benzene and hexene isomers have been discussed.The hydrophobic parameter,dipole element,frontier molecular orbital energy gap and hydration energy of these hydrocarbons were calculated with the PM3 semi-empirical quantum chemistry method.The quantitative relations among the computed structure parameters and activity coefficients at infinite dilution were also developed.The experimental activity coefficient data are consistent with the correlated and predicted results using QSPR models.
Moučka, F.; Nezbeda, Ivo; Smith, W.R.
Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.), s. 207 ISBN N. [European Symposium on Applied Thermodynamics ESAT 2015 /28./. Athens (GR), 11.06.2015-14.06.2015] Institutional support: RVO:67985858 Keywords : solubility * electrolyte * activity coefficients Subject RIV: CF - Physical ; Theoretical Chemistry
Lorentz JÄNTSCHI
2006-01-01
Full Text Available Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r2 = 0.9168. The prediction ability of the model was studied through leave-one-out analysis (r2cv(loo = 0.9093 and in training and test sets analysis. Modeling the octanol-water partition coefficient of polychlorinated biphenyls by integration of complex structural information provide a stable and performing four-varied model, allowing us to make remarks about relationship between structure of polychlorinated biphenyls and associated octanol-water partition coefficients.
To our knowledge, this work illustrates for the first time the ability of artificial neural network (ANN) to predict activity coefficients at infinite dilution for organic solutes in ionic liquids (ILs). Activity coefficient at infinite dilution (γ∞) is a useful parameter which can be used for the selection of effective solvent in the separation processes. Using a multi-layer feed-forward network with Levenberg-Marquardt optimization algorithm, the resulting ANN model generated activity coefficient at infinite dilution data over a temperature range of 298 to 363 K. The unavailable input data concerning softness (S) of organic compounds (solutes) and dipole moment (μ) of ionic liquids were calculated using GAMESS suites of quantum chemistry programs. The resulting ANN model and its validation are based on the investigation of up to 24 structurally different organic compounds (alkanes, alkenes, alkynes, cycloalkanes, aromatics, and alcohols) in 16 common imidazolium-based ionic liquids, at different temperatures within the range of 298 to 363 K (i.e. a total number of 914 γSolute∞ for each IL data point). The results show a satisfactory agreement between the predicted ANN and experimental data, where, the root mean square error (RMSE) and the determination coefficient (R2) of the designed neural network were found to be 0.103, 0.996 for training data and 0.128, 0.994 for testing data, respectively.
Topping, David; Alibay, Irfan; Ruske, Simon; Hindriksen, Vincent; Noisternig, Michael
2016-04-01
To predict the evolving concentration, chemical composition and ability of aerosol particles to act as cloud droplets, we rely on numerical modeling. Mechanistic models attempt to account for the movement of compounds between the gaseous and condensed phases at a molecular level. This 'bottom up' approach is designed to increase our fundamental understanding. However, such models rely on predicting the properties of molecules and subsequent mixtures. For partitioning between the gaseous and condensed phases this includes: saturation vapour pressures; Henrys law coefficients; activity coefficients; diffusion coefficients and reaction rates. Current gas phase chemical mechanisms predict the existence of potentially millions of individual species. Within a dynamic ensemble model, this can often be used as justification for neglecting computationally expensive process descriptions. Indeed, on whether we can quantify the true sensitivity to uncertainties in molecular properties, even at the single aerosol particle level it has been impossible to embed fully coupled representations of process level knowledge with all possible compounds, typically relying on heavily parameterised descriptions. Relying on emerging numerical frameworks, and designed for the changing landscape of high-performance computing (HPC), in this study we show that comprehensive microphysical models from single particle to larger scales can be developed to encompass a complete state-of-the-art knowledge of aerosol chemical and process diversity. We focus specifically on the ability to capture activity coefficients in liquid solutions using the UNIFAC method, profiling traditional coding strategies and those that exploit emerging hardware.
Activity coefficients of CaCl2 in (maltose + water) and (lactose + water) mixtures at 298.15 K
Activity coefficients of CaCl2 in disaccharide {(maltose, lactose) + water} mixtures at 298.15 K were determined by cell potentials. The molalities of CaCl2 ranged from about 0.01 mol . kg-1 to 0.20 mol . kg-1, the mass fractions of maltose from 0.05 to 0.25, and those of lactose from 0.025 to 0.125. The cell potentials were analyzed by using the Debye-Hueckel extended equation and the Pitzer equation. The activity coefficients obtained from the two theoretical models are in good agreement with each other. Gibbs free energy interaction parameters (gES) and salting constants (kS) were also obtained. These were discussed in terms of the stereo-chemistry of saccharide molecules and the structural interaction model
Activity coefficients in electrolyte mixtures. HCl + ThCl4 + H2O for 5-55 degree C
The emf of the cell without liquid junction (A) was used to study the HCl + ThCl4 + H2O mixed electrolyte system, where (A) is Pt, H2(g,1 atm)|Hcl(mB)|AgCl,Ag. The emf was measured for solutions at constant total ionic strengths of 0.006, 0.008, 0.01, 0.25, 0.5, 1.0, 2.0, and 3.0 mol.kg-1 and at temperatures ranging from 5 to 55 degree C. The mean activity coefficients of HCl in the mixtures were calculated using the Nernst equation. Two detailed treatments are given of the data for 25 degree C. In the first, the Harned equations were fitted to the activity coefficient data using least-squares regression techniques. Results show that the quadratic equation is adequate for the full range of YB to 0.9 for I ≤ 2.0 mol.kg-1 but only for smaller YB at I = 3.0. Second, an ion-interaction (Pitzer) equation treatment is given in which experimental isopiestic measurements, solubility, and the activity coefficient data are analyzed and the necessary parameters developed for the H+-Th4+-Cl--H2O system. 26 refs., 2 figs., 6 tabs
Activity coefficients of NaF in (glucose+water) and (sucrose+water) mixtures at 298.15 K
The activity coefficients of NaF in (glucose+water) and (sucrose+water) mixtures were experimentally determined at 298.15 K from electromotive force measurements of the following electrochemical cell containing two ion selective electrodes (ISEs):Na-ISE|NaF(m),sugar(Y),H2O(100-Y)|F-ISEThe molality (m) varied between ca. 0.01 mol.kg-1 and saturation, while the mass fractions of sugar in the mixture (Y) were 0, 0.10, 0.20, 0.30 and 0.40. The values for electromotive force were analyzed using different models for describing the variations of the activity coefficients with concentration, including an extended Debye-Huckel, the Pitzer and the Scatchard equations. Results obtained with the different models were in good agreement. Once E-bar was determined, the mean coefficients of ionic activity for NaF, the free energy of transference from the water to the (sugar+water) mixture, and the primary NaF hydration number were calculated. The variation of these magnitudes with the composition of the mixture is comparative discussed in terms of the ion-solvent and ion-ion interactions with results from the literature for NaCl in (glucose+water) and (sucrose+water) systems
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
Diffusion Coefficients and Activation Energies for Ag Transport through SiC
One of the desired functions of TRISO coating is to prevent the release of fission products from inside the particle into the coolant. Among these layers, the retention of fission products is accomplished primarily by the SiC layer of the coating. These processes include oxide fuel kernel migration (via the transport of carbon from the cool to hot side); intra-layer crack formation, noble gas (Kr, Xe), Ba, Ag, Sr, Cs diffusion out of the kernel; pressure build-up due to noble gas release from the kernel and CO from released oxygen in ungettered oxide kernel; a Pd attack on SiC and noble gas, Pd, Ba, Sr, Cs, Ag, transport via bulk diffusion, grain boundaries, and cracks through the coating layers. In this paper, the measured and estimated diffusion coefficients of Ag in and/or through SiC are compared based on the following experimental methods: 1) measuring Ag diffusion through ion-implanted cubic (3C) SiC and 6H-SiC samples and annealing, 2) measuring Ag diffusion through a diffusion couple and annealing, and 3) fitting the overall integrated/fractional Ag release from a batch of TRISO fuel particle during heating after irradiation and irradiation testing. The causes of uprising Ag transport through SiC, the coating layer of TRISO fuel are complex depending on the temperature during operation or irradiation testing. Although Ag transport depends on the microstructure of SiC (such as grain boundary stoichiometry, SiC grain size and shape, the presence of free silicon, nano-cracks, etc.), neutron irradiation, irradiation temperature, Pd attack, thermal decomposition, transmutation products, layer thinning and coated particle shape, etc., Ag diffusion along the grain boundary of SiC plays a major role. Considering that the current Ag diffusion coefficient is summarized and compared from previous studies, it might also be possible that, considering the irradiation effects of SiC, the Ag retention ability of a TRISO particle somehow improves during the TRISO
Cerda Varela, Alejandro Javier; Santos, Ilmar
2015-01-01
This paper deals with the validation of the mathematical model for predicting the equivalent stiffness and damping of an active tilting-pad bearing. The active bearing design includes an injection nozzle in the pad and a hydraulic supply system featuring a servovalve, which enables to modify...
Measurement of the activity coefficient of carbon in steels in liquid sodium
In sodium cooled fast reactors carbon is both a carbon impurity and element of structural materials. Carbon transfert through liquid sodium can produce carburization or decarburization of structural materials. Carbon content in sodium is determined with thin foils of austenitic alloys, when equilibrium is reached thermodynamic activity of carbon in sodium is deduced from carbon activity in alloys. Studied alloys are FeMn 20%, FeNi 30%, Z2CN 18-10 and Z3CND17-13. Carbon activity of alloys in sodium was between 5.10-3 and 10-1 at 600 and 6500C. Calibration was obtained with the alloys FeNi 30% in gaseous mixtures He-CO-CO2 of known activity
Activity coefficients in (hydrogen chloride+holmium chloride) (aq) from T=(278.15 to 328.15) K
Activity coefficients of HCl in (hydrogen chloride+holmium chloride) (aq) have been calculated from the observed e.m.f.s using the Nernst equation. The temperatures ranged from (278.15 to 328.15) K at 5 K intervals and at constant total ionic strengths of (0.01, 0.025, 0.05, 0.1, 0.25, 0.5, 1.0, and 1.5) mol.kg-1. Electromotive-force measurements were made on the cell without liquid junction of the type:Pt vertical bar H2(g,p=101.325kPa) vertical bar HCl(mA),HoCl3(mB) vertical bar AgCl(s), vertical bar Ag(s) The results of the activity coefficients of HCl for this mixed electrolyte mixture have been interpreted in terms of the simpler Harned's equations and the ion-interaction model of Pitzer. Results show that the quadratic term is sufficient for the full range of YB (the ionic strength fraction of the salt) to 0.9 at all the ionic strengths studied. The Pitzer's mixing parameters SθH,Ho and ΨH,Ho,Cl (including higher order electrostatic effects) and θH,Ho and ΨH,Ho,Cl (excluding higher order electrostatic effects) have been determined. These values at T=298.15 K are: SθH,Ho=0.115, ΨH,Ho,Cl=-.071; and θH,Ho=-.663, ΨH,Ho,Cl=0.165. The parameters obtained in this study reproduce the activity coefficients of HCl in the mixtures within 0.015 over the entire range of ionic strengths and within 0.009 for I>=0.05 mol.kg-1 over the entire temperature range
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
Zin, Rohani Mohd; Coquelet, Christophe; Valtz, Alain; Mutalib, Mohamed I. Abdul; sabil, khalik Mohamad
2016-01-01
2 Mercaptan in Methyldiethanolamine (1) + Water (2) with w 1 = 3 0.25 and 0.50 at temperature of 298 to 348K using Inert Gas dilution in a mass fraction of 25%, and 50% of methyldiethanolamine (MDEA) aqueous 19 solution within the temperature range of 298-348 K at atmospheric pressure, were measured. 20 An inert gas stripping method was used to perform all the measurements. The new values of 21 Henry's Law Constant and the activity coefficients in infinite dilution correlation with solute 22 ...
Lemaire, Ph.; Georges, M.
1992-07-01
The propagation of light in linearly birefringent and optically active media, such as Bi 12SiO 20 crystals (BSO), has been widely studied by several workers. Various measurement methods of the electro-optic coefficient r41 have been described. One family of those methods consisting in measurement of the light polarization ellipticity after through the crystal has been analysed. Due to the high reflectivity of such crystals, we show that the effect of the secondary reflections can not be neglected. We present the theoretical description and analysis of this effect for one of these methods and we propose a corrective algorithm.
On Implicit Active Constraints in Linear Semi-Infinite Programs with Unbounded Coefficients
Goberna, M. A., E-mail: mgoberna@ua.es [Alicante University, Dep. of Statistics and Operations Research (Spain); Lancho, G. A., E-mail: lanchoga@mixteco.utm.mx [Universidad Tecnologica de Mixteca, Instituto de Fisica y Matematicas (Mexico); Todorov, M. I., E-mail: maxim.todorov@udlap.mx [UDLA, Dep. of Physics and Mathematics (Mexico); Vera de Serio, V. N., E-mail: vvera@uncu.edu.ar [Universidad Nacional de Cuyo, Facultad de Ciencias Economicas, Instituto de Ciencias Basicas (Argentina)
2011-04-15
The concept of implicit active constraints at a given point provides useful local information about the solution set of linear semi-infinite systems and about the optimal set in linear semi-infinite programming provided the set of gradient vectors of the constraints is bounded, commonly under the additional assumption that there exists some strong Slater point. This paper shows that the mentioned global boundedness condition can be replaced by a weaker local condition (LUB) based on locally active constraints (active in a ball of small radius whose center is some nominal point), providing geometric information about the solution set and Karush-Kuhn-Tucker type conditions for the optimal solution to be strongly unique. The maintaining of the latter property under sufficiently small perturbations of all the data is also analyzed, giving a characterization of its stability with respect to these perturbations in terms of the strong Slater condition, the so-called Extended-Nuernberger condition, and the LUB condition.
On Implicit Active Constraints in Linear Semi-Infinite Programs with Unbounded Coefficients
The concept of implicit active constraints at a given point provides useful local information about the solution set of linear semi-infinite systems and about the optimal set in linear semi-infinite programming provided the set of gradient vectors of the constraints is bounded, commonly under the additional assumption that there exists some strong Slater point. This paper shows that the mentioned global boundedness condition can be replaced by a weaker local condition (LUB) based on locally active constraints (active in a ball of small radius whose center is some nominal point), providing geometric information about the solution set and Karush-Kuhn-Tucker type conditions for the optimal solution to be strongly unique. The maintaining of the latter property under sufficiently small perturbations of all the data is also analyzed, giving a characterization of its stability with respect to these perturbations in terms of the strong Slater condition, the so-called Extended-Nürnberger condition, and the LUB condition.
Precise vapor pressure data for pure acetonitrile and (LiBr + acetonitrile) are given for temperatures ranging from T=(298.15 to 343.15) K. The molality range is from m=(0.0579 to 0.8298) mol · kg-1. The osmotic coefficients are calculated by taking into account the second virial coefficient of acetonitrile. The parameters of the extended Pitzer ion interaction model of Archer and the mole fraction-based thermodynamic model of Clegg-Pitzer are evaluated. These models accurately reproduce the available osmotic coefficients. The parameters of the extended Pitzer ion interaction model of Archer are used to calculate the mean molal activity coefficients
Noort, van P.C.M.
2013-01-01
Abraham solvation equations find widespread use in environmental chemistry and pharmaco-chemistry. The coefficients in these equations, which are solvent (system) descriptors, are usually determined by fitting experimental data. To simplify the determination of these coefficients in Abraham solvatio
Somayeh Tourani; Alireza Behvandi; Farhad Khorasheh
2015-01-01
In this paper, the polymer chain of rotator (PCOR) equation of state (EOS) was used together with an EOS/GE mixing rule (MHV1) and the Wilson's equation as an excess-Gibbs-energy model in the proposed approach to extend the capability and improve the accuracy of the PCOR EOS for predicting the Henry's constant of solutions containing polymers. The results of the proposed method compared with two equation of state (van der Waals and GC-Flory) and three activity coefficient models (UNIFAC, UNIFAC-FV and Entropic-FV) indicated that the PCOR EOS/Wilson's equation provided more accurate results. The interaction parameters of Wilson's equation were fitted with Henry's constant experimental data and the property parameters of PCOR, a and b, were fitted with experimental volume data (Tait equation). As a result, the present work provided a simple and useful model for prediction of Henry's constant for polymer solutions.
A new theory of electrolyte solutions is discussed which, as opposed to the Debye-Huckel method valid for relatively small concentrations only, enables one to describe the thermodynamic properties of electrolyte solutions over a wide range of state parameters. The novelty of the proposed theory is that it takes into account the dependence of hydration numbers upon concentration, the fact that failed to attract much attention before. The applicability of the theory to the calculation of activity coefficients of some electrolytes (LiCl, NaCl, KCl, RbCl, and CsCl) is demonstrated. A method is proposed for the determination of the thermodynamic parameters of solvation of separate ions
Osmotic and activity coefficients of aqueous NaTcO4 and NaReO4 solutions at 250C
Isopiestic vapor-pressure comparison experiments were performed with aqueous binary sodium perchlorate, pertechnetate, and perrhenate solutions to concentrations of approximately 8.5 m. Osmotic coefficients for these solutions and mean molal ionic activity coefficients for NaTcO4 and NaReO4 were derived from the isotonic molalities. Pitzer's treatment was applied to describe the concentration dependence of the osmotic coefficients of NaClO4, NaTcO4, and NaReO4, and the implications of the parameters derived from a least-squares fit are discussed in terms of solvent structure and interionic forces. 4 tables, 1 figure
Osmotic coefficients of binary mixtures containing several primary and secondary alcohols (1-propanol, 2-propanol, 1-butanol, 2-butanol, and 1-pentanol) and the pyridinium-based ionic liquid 1-ethylpyridinium ethylsulfate were determined at T = 323.15 K using the vapour pressure osmometry technique. From the experimental results, vapour pressure and activity coefficients can be determined. For the correlation of osmotic coefficients, the extended Pitzer model modified by Archer, and the modified NRTL (MNRTL) model were used, obtaining deviations lower than 0.017 and 0.047, respectively. The mean molal activity coefficients and the excess Gibbs free energy for the binary mixtures studied were determined from the parameters obtained with the extended Pitzer model modified by Archer.
Revelli, Anne-Laure [Laboratoire de Thermodynamique des Milieux Polyphases, Nancy-Universite, Nancy, France; Sprunger, Laura [University of North Texas; Gibbs, Jennifer [University of North Texas; Acree, William [University of North Texas; Baker, Gary A [ORNL; Mutelet, Fabrice [Laboratoire de Thermodynamique des Milieux Polyphases, Nancy-Universite, Nancy, France
2009-01-01
Activity coefficients at infinite dilution of organic compounds in the ionic liquid (IL) trihexyl(tetradecyl) phosphonium bis(trifluoromethylsulfonyl)imide were determined using inverse gas chromatography at three temperatures, T ) (302.45, 322.35, and 342.45) K. Linear free energy relationship (LFER) correlations have been obtained for describing the gas-to-IL and water-to-IL partition coefficients.
Highlights: • γ13∞ values reported for 25 organic solutes in the solvents DEG and TEG. • Measurements undertaken using the glc technique at T = (333.2, 348.2, and 363.2) K. • Measurements at elevated temperature possible by pre-saturation of carrier gas. • Comparison of DEG and TEG performance with a number of solvents. -- Abstract: The infinite dilution activity coefficients for 25 hydrocarbon solutes in diethylene glycol (DEG) and triethylene glycol (TEG) were measured using the gas–liquid chromatography technique with pre-saturation of the carrier gas. The hydrocarbon solutes included n-alkanes, alk-1-enes, alk-1-ynes, cycloalkanes, alkylbenzenes and alkanols. At the temperatures at which measurements were conducted, the solvents were volatile, and pre-saturation was considered necessary. The measurements were made at T = (333.2, 348.2 and 363.2) K. Values of the selectivity and capacity relating to DEG and TEG, for two sets of mixtures, which are usually difficult to separate by distillation or solvent extraction, were calculated from the experimental results. The two sets of mixtures were: cyclohexane and benzene; and benzene and methanol. The results obtained in this work were then compared to values for other solvents, at similar temperatures, which were obtained or calculated from literature data
Highlights: • Activity coefficients at infinite dilution of organic solutes in [HMIM][TFA] were determined. • The contribution of interfacial adsorption to the retention mechanism was estimated. • The partial molar excess enthalpies and the solubility parameters of [HMIM][TFA] were calculated. -- Abstract: Activity coefficients at infinite dilution for a series of organic solutes in the ionic liquid 1-hexyl-3-methylimidazolium trifluoroacetate ([HMIM][TFA]) have been determined by gas–liquid chromatography at the temperature range from (303.15 to 363.15) K. The contribution of interfacial adsorption to the retention mechanism was estimated by changing the loading of ionic liquid in stationary phase. The partial molar excess enthalpies at infinite dilution and the solubility parameters of ionic liquid were also calculated from the experimental values of activity coefficients at infinite dilution
Highlights: • This work reports new equations for thermodynamic activity quantities in aqueous MgCl2 solutions. • The new equations are functionally the same as those obtained previously solutions of CaCl2 and uni-univalent electrolytes. • The new activity and osmotic coefficients are fully traceable and transparent. • These new values were tested thoroughly with existing literature data. -- Abstract: The Hückel equation used in this study for the thermodynamic activity quantities in dilute MgCl2 solutions up to an ionic strength (=Im) of 1.5 mol · kg−1 contains two parameters being dependent on the electrolyte, i.e., those of B and b1. The former is linearly related to the ion-size parameter in the Debye–Hückel equation and the latter is the coefficient of the linear correction term with respect to the molality. For more concentrated solutions up to Im of 9.0 mol · kg−1, an extended Hückel equation was used. For it, the Hückel equation was extended with a quadratic term in molality, and the coefficient of this term is the third parameter b2. Parameters B and b1 for dilute MgCl2 solutions were obtained from the isopiestic data of Robinson and Stokes for solutions of this salt and KCl [Trans. Faraday Soc. 36 (1940) 733] by using the previous Hückel parameters for dilute KCl solutions [J. Chem. Eng. Data 54 (2009) 208]. The resulting parameters for MgCl2 solutions were successfully tested with all isopiestic data available in the literature for dilute solutions of this salt. For less dilute solutions, new values for parameters b1 and b2 were determined for the extended version of the Hückel equation of MgCl2 solutions from the isopiestic data of Rard and Miller [J. Chem. Eng. Data 26 (1981) 38] for NaCl and MgCl2 solutions but the dilute-solution value for parameter B was used. The previous extended Hückel equation for concentrated NaCl solutions was used in this estimation (see the KCl citation above). In the tests of the new parameter values
Afzal, Waheed; Breil, Martin Peter; Théveneau, Pascal;
2009-01-01
In this work, we report the infinite dilution activity coefficients for four n-alkanes (n-pentane, n-hexane, n-heptane, and n-octane) in monoethylene glycol in the temperature range from 298 to 334 K and at atmospheric pressure. Experimental data were measured using a previously described inert gas...
Genich, A.P.; Evtyukhin, N.V.; Kulikov, S.V.; Manelis, G.B.; Solov' eva, M.E.
1979-01-01
A study is made of the alpha amplification coefficients of complex multicomponent working media of CO/sub 2/ combustion product gas dynamic lasers that use fuel with the primary composition of C, H, O, and N. Kinetic constants are selected on the basis of a thorough analysis of large sampling of literature data which allows for an adequate description of a variety of experiments for measuring the amplification coefficients in a broad range of gas laser parameters. The computational results are presented in triangular diagrams of C, H, and O with fixed proportion of N in the form of equal lines of amplification coefficients. An analysis is made of the influence that the nozzle, composition, and stopping pressure have on the form of alpha isolines. 26 references, 5 figures, 2 tables.
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.
Highlights: ► A new apparatus for the determination of VLE is presented. ► The first vapor pressures for binary mixtures containing aprotic solvents in IL are reported. ► Calculated activity coefficients and osmotic coefficients reveal a strong non-ideal behavior. ► A more detailed study of the highly diluted IL concentration range is necessary to test the Debye–Hückel law. - Abstract: A new apparatus for the determination of VLE has been constructed which works for absolute pressure measurements as well as for measuring differential pressures. The first results obtained are (vapor + liquid) equilibria (VLE) of binary mixtures containing acetonitrile or tetrahydrofuran and the ionic liquid (IL) 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [EMIm][NTf2] by using the absolute pressures method. VLE measurements were carried out over the whole concentration range at four different temperatures between 293.15 K and 313.15 K. Activity coefficients (γ1) of the solvents in [EMIm][NTf2] and their osmotic coefficients (φ1) have been determined from the VLE data.
The potential of the polar solvent, furfuryl alcohol, as a solvent in the separation of aromatics from aliphatics and other hydrocarbons, has been investigated by measuring activity coefficients at infinite dilution. The activity coefficients at infinite dilution for some alkanes, cycloalkanes, alkenes, alkynes and benzene in furfuryl alcohol have been determined by g.l.c. at T=(278.15 and 298.15) K. The method used is we believe, a more controlled and reliable method than the alternative pre-saturation method. The results have been used to calculate the selectivity factor and hence predict the potential for furfuryl alcohol as a solvent in separating aromatic compounds from aliphatic compounds and other hydrocarbons using extractive distillation. The results have been compared to the recently published work on a related polar solvent - furfural. The excess enthalpies of mixing at infinite dilution have also been calculated
Investigations on systematics of thermodynamic data were performed for enhancement of thermodynamic database for performance assessment of geological disposal of high-level radioactive and part of TRU wastes. Correlation between standard free energy of formation and standard enthalpy of formation was investigated, and it was shown that estimation of the standard enthalpy of formation from the standard free energy of formation was possible using the correlation. Three models on systematics of formation constant of actinides were compared and the best model was proposed. It was shown that estimation of formation constants for unpublished actinide species was possible using the model. Furthermore, two models for estimation of activity coefficient which was required to estimate solubility of elements of interest and the estimated activity coefficient were compared. It was found that the estimated solubility values using the one of the two models were 6 times larger/smaller at a maximum than those using the other. It was expected that the estimation of unreported thermodynamic data would enhance thermodynamic database was useful and use of more elaborate activity coefficient model was required to improve the reliability of the performance assessment of geological disposal. (author)
Yoshiki Matsuda
Full Text Available Onychomycosis is difficult to treat topically due to the deep location of the infection under the densely keratinized nail plate. In order to obtain an in vitro index that is relevant to the clinical efficacy of topical anti-onychomycosis drugs, we profiled five topical drugs: amorolfine, ciclopirox, efinaconazole, luliconazole, and terbinafine, for their nail permeabilities, keratin affinities, and anti-dermatophytic activities in the presence of keratin. Efinaconazole and ciclopirox permeated full-thickness human nails more deeply than luliconazole. Amorolfine and terbinafine did not show any detectable permeation. The free-drug concentration of efinaconazole in a 5% human nail keratin suspension was 24.9%, which was significantly higher than those of the other drugs (1.1-3.9%. Additionally, efinaconazole was released from human nail keratin at a greater proportion than the other drugs. The MICs of the five drugs for Trichophyton rubrum were determined at various concentrations of keratin (0-20% in RPMI 1640 medium. The MICs of ciclopirox were not affected by keratin, whereas those of efinaconazole were slightly increased and those of luliconazole and terbinafine were markedly increased in the presence of 20% keratin. Efficacy coefficients were calculated using the nail permeation flux and MIC in media without or with keratin. Efinaconazole showed the highest efficacy coefficient, which was determined using MIC in media with keratin. The order of efficacy coefficients determined using MIC in keratin-containing media rather than keratin-free media was consistent with that of complete cure rates in previously reported clinical trials. The present study revealed that efficacy coefficients determined using MIC in keratin-containing media are useful for predicting the clinical efficacies of topical drugs. In order to be more effective, topical drugs have to possess higher efficacy coefficients.
Matsuda, Yoshiki; Sugiura, Keita; Hashimoto, Takashi; Ueda, Akane; Konno, Yoshihiro; Tatsumi, Yoshiyuki
2016-01-01
Onychomycosis is difficult to treat topically due to the deep location of the infection under the densely keratinized nail plate. In order to obtain an in vitro index that is relevant to the clinical efficacy of topical anti-onychomycosis drugs, we profiled five topical drugs: amorolfine, ciclopirox, efinaconazole, luliconazole, and terbinafine, for their nail permeabilities, keratin affinities, and anti-dermatophytic activities in the presence of keratin. Efinaconazole and ciclopirox permeated full-thickness human nails more deeply than luliconazole. Amorolfine and terbinafine did not show any detectable permeation. The free-drug concentration of efinaconazole in a 5% human nail keratin suspension was 24.9%, which was significantly higher than those of the other drugs (1.1-3.9%). Additionally, efinaconazole was released from human nail keratin at a greater proportion than the other drugs. The MICs of the five drugs for Trichophyton rubrum were determined at various concentrations of keratin (0-20%) in RPMI 1640 medium. The MICs of ciclopirox were not affected by keratin, whereas those of efinaconazole were slightly increased and those of luliconazole and terbinafine were markedly increased in the presence of 20% keratin. Efficacy coefficients were calculated using the nail permeation flux and MIC in media without or with keratin. Efinaconazole showed the highest efficacy coefficient, which was determined using MIC in media with keratin. The order of efficacy coefficients determined using MIC in keratin-containing media rather than keratin-free media was consistent with that of complete cure rates in previously reported clinical trials. The present study revealed that efficacy coefficients determined using MIC in keratin-containing media are useful for predicting the clinical efficacies of topical drugs. In order to be more effective, topical drugs have to possess higher efficacy coefficients. PMID:27441843
Highlights: → Isopiestic measurements were made for {yKCl + (1 - y)K2HPO4}(aq) at T = 298.15 K. → The resulting osmotic coefficients were represented by three thermodynamic models. → Activity coefficients from Pitzer model with Scatchard mixing terms are recommended. - Abstract: The osmotic coefficients of aqueous mixtures of KCl and K2HPO4 have been measured at T = (298.15 ± 0.01) K by the isopiestic vapor pressure method over the range of ionic strengths from (2.3700 to 11.250) mol . kg-1 using CaCl2(aq) as the reference solution. Our new experimental results were modeled with an extended form of Pitzer's ion-interaction model equations, both with the usual mixing terms and with Scatchard's neutral-electrolyte mixing terms, and with the Clegg-Pitzer-Brimblecombe equations based on the mole-fraction-composition scale. There is a dearth of previously published isopiestic data for mixtures containing salts of HPO42-(aq) and, consequently, no previous measurements are available for comparison with the present results. The present study yields Cl-HPO42- mixing parameters for these three models that are needed for modeling the thermodynamic activities of solute components of natural waters and other complex aqueous electrolyte mixtures.
Highlights: • Measurements of activity coefficients at infinite dilution using GLC. • 62 organic solvents and water in the ionic liquid 1-butyl-1-methylpyrrolidinium tricyanomethanide. • High capacity for thiophene, 1.37 at T = 328.15 K. • Possible entrainer for extraction of sulfur, or nitrogen compounds from fuels. • The excess thermodynamic functions and the gas–liquid partition coefficients were calculated. -- Abstract: The activity coefficients at infinite dilution, γ13∞, for 62 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, water, thiophene, ethers, ketones, acetonitrile, pyridine and 1-nitropropane in the ionic liquid 1-butyl-1-methylpyrrolidinium tricyanomethanide, [BMPYR][TCM] were determined by gas–liquid chromatography at six temperatures over the range of (318.15 to 368.15) K. The partial molar excess Gibbs free energy, ΔG1E∞, enthalpy ΔH1E∞, and entropy term TrefΔS1E,∞ at infinite dilution were calculated from the experimental γ13∞ values obtained over the temperature range. The densities of [BMPYR][TCM] were measured within temperature range from 318.15 K to 368.15 K. The gas–liquid partition coefficients, KL were calculated for all solutes. The values of selectivity for few separation problems as hexane/benzene, cyclohexane/benzene, heptane/thiophene were calculated from γ13∞ and compared to literature values for N-methyl-2-pyrrolidinone (NMP), sulfolane, and other ionic liquids based on [BMPYR]+ cation. In comparison with the former measured ILs, [BMPYR][TCM] present quite high selectivity for the separation of aromatic hydrocarbons and aliphatics hydrocarbons, an average capacity for benzene. The data presented here shows that [BMPYR][TCM] ionic liquid can be used as an alternative solvent for the separation of thiophene from the aliphatic hydrocarbons
Santos, Ilmar; Watanabe, F. Y.
2003-01-01
The main objective of this research project is the investigation of multirecess hydrostatic journal bearings with active hybrid (hydrostatic and hydrodynamic) lubrication. This paper gives a theoretical contribution to the modeling of this kind of bearing, combining computational fluid dynamics a...... significant modifications of active hybrid forces, which can be useful while reducing vibration and stabilizing rotating machines.......The main objective of this research project is the investigation of multirecess hydrostatic journal bearings with active hybrid (hydrostatic and hydrodynamic) lubrication. This paper gives a theoretical contribution to the modeling of this kind of bearing, combining computational fluid dynamics and...
The Henry's constants and the infinite dilution activity coefficients of propane, propene, butane, isobutane, 1-butene, isobutene, trans-2-butene and 1,3-butadiene in isobutanol at T = (250 to 330) K and tert-butanol at T (300 to 330) K are measured by a gas stripping method. The rigorous formula for evaluating the Henry's constants from the gas stripping measurements is used for data reduction of these highly volatile mixtures. The accuracy of the measurements is about 2% for Henry's constants and 3% for the estimated infinite dilution activity coefficients. In the evaluations for the infinite dilution activity coefficients, the nonideality of the solute such as the fugacity coefficient and the Pointing correction is not negligible, especially at higher temperatures, and the estimation uncertainty in the infinite dilution activity coefficients includes 1% for nonideality
Henry's law constants and infinite dilution activity coefficients of propane, propene, butane, isobutane, 1-butene, isobutene, trans-2-butene, and 1,3-butadiene in 1-pentanol, 2-pentanol in the temperature range of (250 to 330) K and 3-pentanol in the temperature range of (260 to 330) K were measured by a gas stripping method. A rigorous formula for evaluating the Henry's law constants from the gas stripping measurements was used for the data reduction of these highly volatile mixtures. The uncertainty is about 2% for the Henry's law constants and 3% for the estimated infinite dilution activity coefficients. In the evaluation of the infinite dilution activity coefficients, the nonideality of the solute such as the fugacity coefficient and Pointing correction factor cannot be neglected, especially at higher temperatures. The estimated uncertainty of the infinite dilution activity coefficients includes 1% for nonideality
Kraft, R. E.
1996-01-01
A computational method to predict modal reflection coefficients in cylindrical ducts has been developed based on the work of Homicz, Lordi, and Rehm, which uses the Wiener-Hopf method to account for the boundary conditions at the termination of a thin cylindrical pipe. The purpose of this study is to develop a computational routine to predict the reflection coefficients of higher order acoustic modes impinging on the unflanged termination of a cylindrical duct. This effort was conducted wider Task Order 5 of the NASA Lewis LET Program, Active Noise Control of aircraft Engines: Feasibility Study, and will be used as part of the development of an integrated source noise, acoustic propagation, ANC actuator coupling, and control system algorithm simulation. The reflection coefficient prediction will be incorporated into an existing cylindrical duct modal analysis to account for the reflection of modes from the duct termination. This will provide a more accurate, rapid computation design tool for evaluating the effect of reflected waves on active noise control systems mounted in the duct, as well as providing a tool for the design of acoustic treatment in inlet ducts. As an active noise control system design tool, the method can be used preliminary to more accurate but more numerically intensive acoustic propagation models such as finite element methods. The resulting computer program has been shown to give reasonable results, some examples of which are presented. Reliable data to use for comparison is scarce, so complete checkout is difficult, and further checkout is needed over a wider range of system parameters. In future efforts the method will be adapted as a subroutine to the GEAE segmented cylindrical duct modal analysis program.
The object of this work is to study techniques of measurement using the gamma ionisation chamber, making it possible either to measure the activities of radioactive sources, or to determine the specific emission coefficient γ (or the coefficient K) of a given radioelement. The ionisation chambers studied belong to two categories: graphites cavity-chambers, and 4 π γ chambers. For the cavity-chamber measurements, the different correction factors of which account must be taken have been calculated, in particular the geometric and hygrometric corrections. The absorption and auto-absorption corrections have led to the introduction of the notion of the 'effective energy γ' of a radioelement. In the case of 4 π γ chambers, it has been shown that appropriately shaped electrodes make it possible to improve their performances. One of the chambers described permits the measurement of β emitters using the associated Bremsstrahlung. In order to measure the K coefficient of some radioelements, it has been found useful a 4 π γ chamber with graphite walls, the measurement being carried out by comparison with a radium standard. The validity of the method was checked with radioelements for whom the K coefficient values are well-known (24Na, 60Co, 131I, 198Au). For other radioelements, the following values were obtained (expressed in r cm3 mc-1 h-1): 51Cr: 0,18; 56Mn: 8,8; 65Zn: 3,05; 124Sb: 9,9; 134Cs: 9,3; 137Cs: 3,35; 141Ce: 0,46; 170Tm: 0,023; 192Ir: 24,9; 203Hg: 1,18; These values have been corrected for the contribution to the dose of the fluorescent radiation which may be emitted by the source, except in the case of Tm170. In the last part of this work, the performances of the different electro-metric devices used were compared. (author)
Bubble point temperatures at 95.23 kPa, over the entire composition range are measured for the binary mixtures formed by p-cresol with 1,2-dichloroethane, 1,1,2,2-tetrachloroethane trichloroethylene, tetrachloroethylene, and o- , m- , and p-xylenes, making use of a Swietoslawski-type ebulliometer. Liquid phase mole fraction (x 1) versus bubble point temperature (T) measurements are found to be well represented by the Wilson model. The optimum Wilson parameters are used to calculate the vapor phase composition, activity coefficients, and excess Gibbs free energy. The results are discussed
Yang, Xue-min; Li, Jin-yan; Chai, Guo-Ming; Duan, Dong-ping; Zhang, Jian
2016-08-01
According to the experimental results of hot metal dephosphorization by CaO-based slags at a commercial-scale hot metal pretreatment station, activity a_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in the CaO-based slags has been determined using the calculated comprehensive mass action concentration N_{{{{Fe}}t {{O}}}}{} of iron oxides by the ion and molecule coexistence theory (IMCT) for representing the reaction ability of Fe t O, i.e., activity of a_{{{{Fe}}t {{O}}}}{} . The collected ten models from the literature for predicting activity coefficient γ_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in CaO-based slags have been evaluated based on the determined activity a_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 by the IMCT as the criterion. The collected ten models of activity coefficient γ_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in CaO-based slags can be described in the form of a linear function as log γ_{{{{P}}_{ 2} {{O}}_{ 5} }} ≡ y = c0 + c1 x , in which independent variable x represents the chemical composition of slags, intercept c0 including the constant term depicts temperature effect and other unmentioned or acquiescent thermodynamic factors, and slope c1 is regressed by the experimental results. Thus, a general approach for obtaining good prediction results of activity a_{{{{P}}_{ 2} {{O}}_{ 5} }} of P2O5 in CaO-based slags is proposed by revising the constant term in intercept c0 for the collected ten models. The better models with an ideal revising possibility or flexibility in the collected ten models have been selected and recommended.
This report describes a method by which potentially inhaled workplace aerosols containing plutonium compounds are classified on the basis of measured transportability in Ringer's solution. It is suggested that the criterion 'transportability' be used in the ICRP respiratory tract model. Transportability is measured as the fraction of plutonium alpha activity, deposited on a collecting filter, that passes through a semi-permeable membrane in Ringer's physiological solution during two days of dialysis. First order kinetic equations are used for explanation of dialysis results. The dissolution characteristics of alpha-active aerosols are important in interpretation of their passage from the lungs after inhalation. (author)
T.V.S.L. Satyavani
2016-03-01
Full Text Available Cathode materials in nano size improve the performance of batteries due to the increased reaction rate and short diffusion lengths. Lithium Iron Phosphate (LiFePO4 is a promising cathode material for Li-ion batteries. However, it has its own limitations such as low conductivity and low diffusion coefficient which lead to high impedance due to which its application is restricted in batteries. In the present work, increase of conductivity with decreasing particle size of LiFePO4/C is studied. Also, the dependence of conductivity and activation energy for hopping of small polaron in LiFePO4/C on variation of particle size is investigated. The micro sized cathode material is ball milled for different durations to reduce the particle size to nano level. The material is characterized for its structure and particle size. The resistivities/dc conductivities of the pellets are measured using four probe technique at different temperatures, up to 150 °C. The activation energies corresponding to different particle sizes are calculated using Arrhenius equation. CR2032 cells are fabricated and electrochemical characteristics, namely, ac impedance and diffusion coefficients, are studied.
Highlights: ► γ13∞ values reported for 25 organic solutes in the solvents NMP and NFM. ► Measurements undertaken using the glc technique at T = (333.2, 348.2, and 363.2) K. ► Measurements at elevated temperature possible by pre-saturation of carrier gas. ► Comparison of NMP and NFM performance with a number of solvents. -- Abstract: The infinite dilution activity coefficients for 25 solutes (n-alkanes, alk-1-enes, alk-1-ynes, cycloalkanes, alkylbenzenes and alcohols) were measured in N-formylmorpholine (NFM) and N-methylpyrrolidone (NMP). This was performed using the gas–liquid chromatography (glc) technique with pre-saturation of the carrier gas. The solvents that were used had significant vapour pressures at the measured temperatures and therefore pre-saturation was necessary to mitigate against solvent loss from the column. Measurements were undertaken at three temperatures, viz. T = (333.2, 348.2, and 363.2) K. The selectivities and capacities for some industrial systems of interest, typically those which are quite difficult to separate via normal distillation, were calculated from the experimental results. The activity coefficients, selectivities and capacities are discussed and compared. The work was conducted to investigate the possibility of using the studied solvents in separating alkanes (such as cyclohexane) from aromatic compounds (such as benzene) and also separating aromatic compounds (such as benzene) from alkanols (such as methanol)
Graphical abstract: - Highlights: • Measurements of activity coefficients at infinite dilution using GLC. • 63 Solvents including water and 6 diols in the ionic liquid choline bis(trifluoromethylsulfonyl)imide. • High selectivity for thiophene/heptane and pyridine/heptane separation. • The excess thermodynamic functions and the (gas + liquid) partition coefficients were calculated. - Abstract: The activity coefficients at infinite dilution, γ13∞, for 63 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, water, thiophene, ethers, ketones, esters, aldehyde, acetonitrile, pyridine and 1-nitropropane and 6 diols in the ionic liquid (IL) choline bis(trifluoromethylsulfonyl)imide, [N1112OH][NTf2] were determined by (gas + liquid) chromatography at six temperatures in range of (318.15 to 368.15) K and at three temperatures for diols in the range of (388.15 to 418.15) K. The thermodynamic functions at infinite dilution as partial molar excess Gibbs free energy, ΔG1E,∞, enthalpy ΔH1E,∞, and entropy term TrefΔS1E,∞ were calculated from the experimental γ13∞ values obtained over the temperature range. The density of [N1112OH][NTf2] was measured within temperature range (313.15 to 353.15) K. The (gas + liquid) partition coefficient KL was calculated for all solutes. The values of selectivity and capacity for a few separation problems as hexane/benzene, cyclohexane/benzene, heptane/thiophene at T = 328.15 K were calculated from γ13∞ and compared to literature values for similar ionic liquids, N-methyl-2-pyrrolidinone (NMP), and sulfolane. In comparison with the former measured ammonium-based ILs and the morpholinium-based ILs, the [N1112OH][NTf2] shows average selectivity for the separation of aromatic hydrocarbons, or sulfur compound from aliphatic hydrocarbons, and very high selectivity for pyridine/heptane separation. New data show that [N1112OH][NTf2] IL may be proposed as an alternative solvent for the
水-DMF-NaCl系统活度系数和粘度测定%Measurement of Activity Coefficient and Viscosity of Water-DMF-NaCl Mixture
秦原; 虞大红; 胡伟; 刘洪来; 胡英
2001-01-01
利用电池电动势法测定了298.15K下NaCl在不同DMF含量的水-DMF混合溶剂中的活度系数。结果表明，随着混合溶剂中DMF含量的增加NaCl的活度系数减小。测定了水-DMF-NaCl混合物在不同温度下的粘度。%Activity coefficients of NaCl in water-N,N-dimethylformamide (DMF) mixed solvents are determined at 298.15K by EMF measurement with sodium ion selective electrode and Ag-AgCl electrode. It is shown that the activity coefficient of NaCl decrease with the increase of concentration of DMF in mixed solvents. The viscosities of water-DMF-NaCl ternary system at different temperature have also been measured. The experimental viscosities have been correlated by using pseudo-binary solute aggregation model presented by Liu et al. The mean deviation between calculated results and experimental data is 2.5%.
Morteza Atabati
2012-01-01
A quantitative structure-property relationship （QSPR） study was suggested for the prediction of infinite dilution activity coefficients of halogenated hydrocarbons, γ∞ , in water at 298.15 K. After optimization of 3D geometry of the halogenated hydrocarbons with semi-empirical quantum chemical calculations at the AM1 level, different descriptors （1514 descriptors） were calculated by the HyperChem and Dragon softwares. A major problem of QSPR is the high dimensionality of the descriptor space; therefore, descriptor selection is the most important step. In this paper, an ant colony optimization （ACO） algorithm was proposed to select the best descriptors. Then the selected descriptors were applied for model development using multiple linear regression. The average absolute relative deviation and correlation coefficient for the training set were obtained as 4.36% and 0.951, respectively, while the corresponding values for the test set were 5.96% and 0.929, respectively. The results showed that the applied procedure is suitable for the prediction of γ∞ of halogenated hydrocarbons in water.
Highlights: ► New solubility data are reported for two ionic liquids. ► Density data are reported. ► Thermo-gravimetric analysis data are obtained. - Abstract: Using a customized capillary gas–liquid chromatography column, Henry’s constants and activity coefficients at infinite dilution are reported for benzene, toluene, ethyl acetate, 1,4-dioxane, 1,2-dimethoxyethane, acetonitrile, nitromethane, tetrahydrofuran, chloroform, methanol, ethanol, and 1-propanol in ionic liquids 1-butyl,3-methylimidazolium hydrogen sulfate [BMIM][HSO4] and 1-methyl,3-trimethylsilylmethylimidazolium [SiMIM][Cl] chloride from 313 to 413 K. These acidic ionic liquids may provide suitable media for acid-catalyzed chemical reactions.
Righter, K.; Pando, K.; Danielson, L. R.; Humayun, M.; Righter, M.; Lapen, T.; Boujibar, A.
2016-01-01
Earth's core contains approximately 10 percent light elements that are likely a combination of S, C, Si, and O, with Si possibly being the most abundant. Si dissolved into Fe liquids can have a large effect on the magnitude of the activity coefficient of siderophile elements (SE) in Fe liquids, and thus the partitioning behavior of those elements between core and mantle. The effect of Si can be small such as for Ni and Co, or large such as for Mo, Ge, Sb, As. The effect of Si on many siderophile elements is unknown yet could be an important, and as yet unquantified, influence on the core-mantle partitioning of SE. Here we report new experiments designed to quantify the effect of Si on the partitioning of P, Au, Pd, and many other SE between metal and silicate melt. The results will be applied to Earth, for which we have excellent constraints on the mantle siderophile element concentrations.
Highlights: → The osmotic coefficients of the solutions of 1-butyl-3-methylimidazolium chloride and bromide in ethanol and methanol have been measured. → Measured osmotic coefficients were correlated using NRTL and Pitzer models. → Vapor pressures were evaluated from the correlated osmotic coefficients. → Model parameters have been interpreted in terms of ion-ion and ion-solvent interactions. - Abstract: Osmotic coefficients of the binary solutions of two room-temperature ionic liquids (1-butyl-3-methylimidazolium chloride and bromide) in methanol and ethanol have been measured at T = 298.15 K by the isopiestic method. The experimental osmotic coefficient data have been correlated using a forth-order polynomial in terms of (molality)0.5, with both, ion interaction model of Pitzer and electrolyte non-random two liquid (e-NRTL) model of Chen. The values of vapor pressures of above-mentioned solutions have been calculated from the osmotic coefficients. The model parameters fitted to the experimental osmotic coefficients have been used for prediction of the mean ionic activity coefficients of those ionic liquids in methanol and ethanol.
Coefficients for Interrater Agreement.
Zegers, Frits E.
1991-01-01
The degree of agreement between two raters rating several objects for a single characteristic can be expressed through an association coefficient, such as the Pearson product-moment correlation. How to select an appropriate association coefficient, and the desirable properties and uses of a class of such coefficients--the Euclidean…
Highlights: ► Two approaches were proposed using SPME on determination of infinite dilution activity coefficients. ► Infinite dilution activity coefficients of nine solutes in solvent furfural at T = (298.15, 308.15, and 318.15) K. ► Fiber–gas partition coefficients of nine solutes on PDMS at T = (298.15, 308.15, and 318.15) K. ► Optical microscopy analysis and statistical tests to measure possible damages on fiber coating. ► Advantages and limitations of methodology proposed were discussed. - Abstract: A new methodology using the headspace solid phase microextraction (HS-SPME) technique has been used to evaluate the infinite dilution activity coefficient (γ12∞) of nine hydrocarbons (alkanes, cycloalkanes, and aromatics) in furfural solvent. The main objective of this study was to validate a faster and lower cost methodology expanding the use of HS-SPME to determine infinite dilution activity of solutes in organic solvents. Two approaches were proposed for the determination of γ12∞ in order to use this technique (HS-SPME). In addition, the fiber–gas partition coefficients (Kfg) for each analyte at each of the studied temperatures were determined. The activity and partition coefficients have been reported at temperatures of (298.15, 308.15, and 318.15) K. The data were compared with the literature infinite dilution data determined by other methods such as liquid–gas chromatography (GLC) and gas stripping. Partial molar excess enthalpies of mixing at infinite dilution for each solute have been determined. The fibers were tested before and after each experiment, using statistical methods to ensure that their properties do not change during the experiments. The fibers were also analyzed by optical microscopy to evaluate possible surface damage by comparing them with new fibers. The activity coefficient values correlated well with the data in the literature and showed average deviations less than 10%.
Graphical abstract: Trend of the deferiprone protonation constant (log K1H) vs. ionic strength (in the molal concentration scale) in NaCl (□), KCl (Δ) and (CH3)4NCl (○), at T = 298.15 K. - Highlights: • Thermodynamics, solubility and distribution of deferiprone in NaCl, KCl and (CH3)4NCl. • Deferiprone total solubility is 0.100 mol · dm−3 in pure water and shows salting out. • The protonation process is entropic for the first step and enthalpic for the second. • Debye–Hückel, SIT and Pitzer approaches used for modelling of protonation constants. • Formation constants of three weak species were determined, Nadef, Kdef and H2defCl. - Abstract: The acid base properties of 1,2-dimethyl-3-hydroxypyridin-4-one (also known as deferiprone, def, figure 1), together with the solubility and the distribution ratio have been studied potentiometrically at different temperatures and ionic strengths in NaCl, KCl and in (CH3)4NCl aqueous solutions. The total solubility of deferiprone is fairly high (0.100 mol · dm−3 in pure water) and decreases with increasing salt concentration (salting out effect); this behaviour is greater in NaCl than in (CH3)4NCl aqueous solutions. From the analysis of the solubility and the distribution measurements it was possible to determine the Setschenow and the activity coefficients of the neutral species. Deferiprone shows two protonation steps, whose protonation constants are logK1H=10.088 and logK2H=3.656 at infinite dilution and T = 298.15 K. The ionic strength dependence of the protonation constants was interpreted both in terms of variation of the activity coefficients, using the Debye–Hückel, the SIT (Specific ion Interaction Theory) and the Pitzer approaches, or considering the formation of weak species with the ions of the supporting electrolyte (e.g. Na+, K+ and Cl−). Moreover, temperature gradients were provided for the two protonation constants. The stepwise protonation enthalpy values are negative in all cases
Highlights: • Activity coefficients at infinite dilution measured in the ionic liquid [3C6C14P][BTI]. • 22 solutes investigated at T = (313.15, 333.15, 353.15, 373.15) K using glc. • Selectivities and capacities for selected separations compared to other IL’s and solvents. -- Abstract: Activity coefficients at infinite dilution for organic solutes, which include n-alkanes, alk-1-enes, alk-1-ynes, cycloalkanes, alkylbenzenes, alcohols and ketones, in the ionic liquid trihexyltetradecylphosphonium bis (trifluoromethylsulfonyl) imide were measured by gas–liquid chromatography using the latter as the stationary phase. This ionic liquid had previously been studied and reported in literature; however due to significant discrepancies in the reported infinite activity coefficient values, there was justification for further study and reporting. The temperature range investigated in this study is significantly wider and at higher temperatures than presented previously in the literature. From the experimental infinite dilution activity coefficient data at the four different temperatures T = (313.15, 333.15, 353.15 and 373.15) K, partial molar excess enthalpies at infinite dilution were calculated. Values of the selectivity for hexane/benzene and methanol/benzene separations were determined from experimental values of the activity coefficients at infinite dilution and these results were compared to literature values for other ionic liquids, as well as for industrial solvents. The capacities were also determined as it gives an indication of the solvent extraction behavior of the ionic liquid
Activity coefficients at infinite dilution γi∞ of alkanes, alkenes, and alkylbenzenes as well as of the linear C1-C6 alcohols in the paramagnetic ionic liquid 1-butyl-3-methyl-imidazolium tetrachloridoferrate(III) have been determined by gas chromatography using the ionic liquids as stationary phase. The measurements were carried out at different temperatures between (305 and 403) K. From the temperature dependence of the limiting activity coefficients partial molar excess enthalpies at infinite dilution HiE,∞ of the solutes in the ionic liquids have been derived. Activity coefficients at infinite dilution γi∞ of ionic liquid with the ionic liquids containing 1-butyl-3-methyl-imidazolium cation and different non-magnetic anions have been compared at 298 K with results for 1-butyl-3-methyl-imidazolium tetrachloridoferrate(III). No significant effects caused by the paramagnetic anion anion have been observed
Myint, P. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hao, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Firoozabadi, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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.
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
Transport Coefficients of Fluids
Eu, Byung Chan
2006-01-01
Until recently the formal statistical mechanical approach offered no practicable method for computing the transport coefficients of liquids, and so most practitioners had to resort to empirical fitting formulas. This has now changed, as demonstrated in this innovative monograph. The author presents and applies new methods based on statistical mechanics for calculating the transport coefficients of simple and complex liquids over wide ranges of density and temperature. These molecular theories enable the transport coefficients to be calculated in terms of equilibrium thermodynamic properties, and the results are shown to account satisfactorily for experimental observations, including even the non-Newtonian behavior of fluids far from equilibrium.
The Randomized Dependence Coefficient
Lopez-Paz, David; Hennig, Philipp; Schölkopf, Bernhard
2013-01-01
We introduce the Randomized Dependence Coefficient (RDC), a measure of non-linear dependence between random variables of arbitrary dimension based on the Hirschfeld-Gebelein-R\\'enyi Maximum Correlation Coefficient. RDC is defined in terms of correlation of random non-linear copula projections; it is invariant with respect to marginal distribution transformations, has low computational cost and is easy to implement: just five lines of R code, included at the end of the paper.
Do Fresnel coefficients exist?
Felbacq, D; Guizal, B.; F Zolla
2001-01-01
The starting point of the article is the puzzling fact that one cannot recover the Fresnel coefficients by letting tend the width of a slab to infinity. Without using the so-called limiting absorption principle, we show by a convenient limit analysis that it is possible to define rigorously the field diffracted by a semi-infinite periodic medium.
Iuga Iulia
2010-01-01
The evolution of human society in all areas, and especially the economic field,required the banking offer to adapt to new requirements, which called for the modernization andthe development of the services provided by the bank to its customers, but also becoming close tothem. The goal we set with this article is to examine in terms of methodology the correlation between thenumber of active cards and the fees level with PEARSON coefficient. It is study the level of feespracticed by Raiffeisen ...
The Truth About Ballistic Coefficients
Courtney, Michael
2007-01-01
The ballistic coefficient of a bullet describes how it slows in flight due to air resistance. This article presents experimental determinations of ballistic coefficients showing that the majority of bullets tested have their previously published ballistic coefficients exaggerated from 5-25% by the bullet manufacturers. These exaggerated ballistic coefficients lead to inaccurate predictions of long range bullet drop, retained energy and wind drift.
Converting Sabine absorption coefficients to random incidence absorption coefficients
Jeong, Cheol-Ho
2013-01-01
Absorption coefficients measured by the chamber method are referred to as Sabine absorption coefficients, which sometimes exceed unity due to the finite size of a sample and non-uniform intensity in the reverberation chambers under test. In this study, conversion methods from Sabine absorption...... coefficients to random incidence absorption coefficients are proposed. The overestimations of the Sabine absorption coefficient are investigated theoretically based on Miki's model for porous absorbers backed by a rigid wall or an air cavity, resulting in conversion factors. Additionally, three optimizations...
On the Kendall Correlation Coefficient
Stepanov, Alexei
2015-01-01
In the present paper, we first discuss the Kendall rank correlation coefficient. In continuous case, we define the Kendall rank correlation coefficient in terms of the concomitants of order statistics, find the expected value of the Kendall rank correlation coefficient and show that the later is free of n. We also prove that in continuous case the Kendall correlation coefficient converges in probability to its expected value. We then propose to consider the expected value of the Kendall rank ...
WEIR COEFFICIENT FOR CYLINDRICAL WEIRS
Senayi DÖNMEZ
2002-01-01
Full Text Available In this study, the weir coefficient for cylindrical weirs was experimentally investigated. Experiments were conducted for both free and submerged overflow conditions. Experimental results have indicated that the weir coefficient is about 3.50-3.80 for the free overflow condition. The weir coefficient for the submerged overflow condition varies with the amount of submergence.
VHTRC temperature coefficient benchmark problem
As an activity of IAEA Coordinated Research Programme, a benchmark problem is proposed for verifications of neutronic calculation codes for a low enriched uranium fuel high temperature gas-cooled reactor. Two problems are given on the base of heating experiments at the VHTRC which is a pin-in-block type core critical assembly loaded mainly with 4% enriched uranium coated particle fuel. One problem, VH1-HP, asks to calculate temperature coefficient of reactivity from the subcritical reactivity values at five temperature steps between an room temperature where the assembly is nearly at critical state and 200degC. The other problem, VH1-HC, asks to calculate the effective multiplication factor of nearly critical loading cores at the room temperature and 200degC. Both problems further ask to calculate cell parameters such as migration area and spectral indices. Experimental results corresponding to main calculation items are also listed for comparison. (author)
Transfer coefficients for terrestrial foodchains
Transfer coefficients to predict the passage of isotopes from the environment to terrestrial foods have been derived for various radionuclides of importance in the nuclear fuel cycle. These data update and extend previously recommended handbook values. We derive transfer coefficients to terrestrial foods and describe the systematics of the derived transfer coefficients. Suggestions are offered for changes in the values of transfer coefficients to terrestrial foods that now appear in federal regulatory guides. Deficiencies in our present knowledge concerning transfer coefficients and limitations in the use of these values to ensure compliance with radiation protection standards are discussed. (orig.) 891 HP/orig. 892 MB
Drag Coefficient of Hexadecane Particles
Nakao, Yoshinobu; Hishida, Makoto; Kajimoto, Sadaaki; Tanaka, Gaku
This paper deals with the drag coefficient of solidified hexadecane particles and their free rising velocity in liquid. The drag coefficient was experimentally investigated in Reynolds number range of about 40-300. The present experimental results are summarized in the following; (1) the drag coefficient of solidified hexadecane particles formed in liquid coolant by direct contact cooling is higher than that of a smooth surface sphere, this high drag coefficient seems to be attributed to the non-smooth surface of the solidified hexadecane particles, (2) experimental correlation for the drag coefficient of the solidified hexadecane particles was proposed, (3 ) the measured rising velocity of the solidified hexadecane particle agrees well with the calculated one, (4) the drag coefficients of hexadecane particles that were made by pouring hexadecane liquid into a solid hollow sphere agreed well with the drag coefficient of smooth surface sphere.
Engelmann, J. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1962-06-15
The object of this work is to study techniques of measurement using the gamma ionisation chamber, making it possible either to measure the activities of radioactive sources, or to determine the specific emission coefficient {gamma} (or the coefficient K) of a given radioelement. The ionisation chambers studied belong to two categories: graphites cavity-chambers, and 4 {pi} {gamma} chambers. For the cavity-chamber measurements, the different correction factors of which account must be taken have been calculated, in particular the geometric and hygrometric corrections. The absorption and auto-absorption corrections have led to the introduction of the notion of the 'effective energy {gamma}' of a radioelement. In the case of 4 {pi} {gamma} chambers, it has been shown that appropriately shaped electrodes make it possible to improve their performances. One of the chambers described permits the measurement of {beta} emitters using the associated Bremsstrahlung. In order to measure the K coefficient of some radioelements, it has been found useful a 4 {pi} {gamma} chamber with graphite walls, the measurement being carried out by comparison with a radium standard. The validity of the method was checked with radioelements for whom the K coefficient values are well-known ({sup 24}Na, {sup 60}Co, {sup 131}I, {sup 198}Au). For other radioelements, the following values were obtained (expressed in r cm{sup 3} mc{sup -1} h{sup -1}): {sup 51}Cr: 0,18; {sup 56}Mn: 8,8; {sup 65}Zn: 3,05; {sup 124}Sb: 9,9; {sup 134}Cs: 9,3; {sup 137}Cs: 3,35; {sup 141}Ce: 0,46; {sup 170}Tm: 0,023; {sup 192}Ir: 24,9; {sup 203}Hg: 1,18; These values have been corrected for the contribution to the dose of the fluorescent radiation which may be emitted by the source, except in the case of Tm{sup 170}. In the last part of this work, the performances of the different electro-metric devices used were compared. (author) [French] Le but de ce travail est d'etudier les techniques de mesure par
Verifying reciprocal relations for experimental diffusion coefficients in multicomponent mixtures
Medvedev, Oleg; Shapiro, Alexander
2003-01-01
coefficients for a three-component mixture consists of four Fickian diffusion coefficients, each being reported separately. However, the Onsager theory predicts the existence of only three independent coefficients, as one of them disappears due to the symmetry requirement. Re-calculation of the Fickian......The goal of the present study is to verify the agreement of the available data on diffusion in ternary mixtures with the theoretical requirement of linear non-equilibrium thermodynamics consisting in symmetry of the matrix of the phenomenological coefficients. A common set of measured diffusion...... diffusion coefficients into Onsager coefficients for a non-ideal mixture involves derivatives of the chemical potentials and, thus, should be based on a certain thermodynamic model (cubic equation of state (EoS), an activity coefficient model, etc.). Transformation of the Fickian diffusion coefficients into...
Rivers are the major pathways for the transport of weathered materials from the land to the oceans. The geochemical studies on river waters provide an insight into the weathering process that control the distribution of elements in dissolved and particulate phases and their fluxes to the estuaries. Concentrations of natural series radionuclide in fresh water bodies are liable to be much more variable than those in the marine environment since they are heavily influenced by the local geochemistry of the watershed. The concentrations of radioactive materials vary from region to region and this variation is found to be significantly high in some areas. Some of the regions are rich with the flow of major rivers and estuaries of these rivers, and investigations of these riverine and estuarine aquatic environments would throw light on the transportation, distribution and enrichment mechanism of radionuclides. In this context, the activity of 210Po and 210Pb were measured in different matrices of aquatic ecosystem of the major rivers namely, Kali, Sharavathi and Netravathi river of Coastal Karnataka
Sabine absorption coefficients to random incidence absorption coefficients
Jeong, Cheol-Ho
2014-01-01
Absorption coefficients measured by the chamber method are referred to as Sabine absorption coefficients, which sometimes exceed unity due to the finite size of a specimen and non-uniform intensity in the test chamber. In this study, several methods that convert Sabine absorption coefficients into...... random incidence absorption coefficients for porous absorbers are investigated. Two optimization-based conversion methods are suggested: the surface impedance estimation for locally reacting absorbers and the flow resistivity estimation for extendedly reacting absorbers. The suggested conversion methods...
A. Zuend
2011-05-01
Full Text Available 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^{+}, NH_{4}^{+}, Mg^{2+}, Ca^{2+}, Cl^{−}, Br^{−}, NO_{3}^{−}, HSO_{4}^{−}, and SO_{4}^{2−}. 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
A. Zuend
2011-09-01
Full Text Available 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^{+}, NH_{4}^{+}, Mg^{2+}, Ca^{2+}, Cl^{−}, Br^{−}, NO_{3}^{−}, HSO_{4}^{−}, and SO_{4}^{2−}. 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
The Evolution of Pearson's Correlation Coefficient
Kader, Gary D.; Franklin, Christine A.
2008-01-01
This article describes an activity for developing the notion of association between two quantitative variables. By exploring a collection of scatter plots, the authors propose a nonstandard "intuitive" measure of association; and by examining properties of this measure, they develop the more standard measure, Pearson's Correlation Coefficient. The…
Quadrature formulas for Fourier coefficients
Bojanov, Borislav
2009-09-01
We consider quadrature formulas of high degree of precision for the computation of the Fourier coefficients in expansions of functions with respect to a system of orthogonal polynomials. In particular, we show the uniqueness of a multiple node formula for the Fourier-Tchebycheff coefficients given by Micchelli and Sharma and construct new Gaussian formulas for the Fourier coefficients of a function, based on the values of the function and its derivatives. © 2009 Elsevier B.V. All rights reserved.
Quadrature formulas for Fourier coefficients
Bojanov, Borislav; Petrova, Guergana
2009-09-01
We consider quadrature formulas of high degree of precision for the computation of the Fourier coefficients in expansions of functions with respect to a system of orthogonal polynomials. In particular, we show the uniqueness of a multiple node formula for the Fourier-Tchebycheff coefficients given by Micchelli and Sharma and construct new Gaussian formulas for the Fourier coefficients of a function, based on the values of the function and its derivatives.
The radioiodine is a technique for treatment of thyroid cancer. In this technique, the patients are submitted to the incorporation of the radioactive substance sodium iodide (Na131I), which reacts with physiologically metastasis, thyroid tissue remains of and other organs and tissues of the human body. The locations of these reactions are known as areas of highest concentration, hipercaptured areas, hiperconcentrator areas, ''hot areas'' or organ-sources and are viewed through images of nuclear medicine scan known as pre-dose (front and rear). To obtain these images, the patient receives, orally, a quantity of 131I with low activity (±74 MBq) and is positioned in the chamber of flicker. According to the attendance of hot areas shown in the images, the doctor determines the nuclear activity to be administered in treatment. This analysis is purely qualitative. In this study, the scanning images of pre-dose were adjusted to the dimensions of FAX voxel phantom, and the hot areas correspond to internal sources of the proposed model. Algorithms were developed to generate particles (photons and electrons) in these regions of the FAX. To estimate the coefficients of conversions between equivalent dose and accumulated activity in major radiosensitive organs, FAX and algorithms source were coupled to the Monte Carlo EGS4 code (Electron Gamma Shower, version 4). With these factors is possible to estimate the equivalent doses in the radiosensitive organs and tissues of patients as long as is know the activity administered and the half-life of organic sources. (author)
The radioiodine is a technique for treatment of thyroid cancer. In this technique, the patients are submitted to the incorporation of the radioactive substance sodium iodide (Na131I), which reacts with physiologically metastasis, thyroid tissue remains of and other organs and tissues of the human body. The locations of these reactions are known as areas of highest concentration, hipercaptured areas, hiperconcentrator areas, 'hot areas' or organ-sources and are viewed through images of nuclear medicine scan known as pre-dose (front and rear). To obtain these images, the patient receives, orally, a quantity of 131I with low activity (± 74 MBq) and is positioned in the chamber of flicker. According to the attendance of hot areas shown in the images, the doctor determines the nuclear activity to be administered in treatment. This analysis is purely qualitative. In this study, the scanning images of pre-dose were adjusted to the dimensions of FAX voxel phantom, and the hot areas correspond to internal sources of the proposed model. Algorithms were developed to generate particles (photons and electrons) in these regions of the FAX. To estimate the coefficients of conversions between equivalent dose and accumulated activity in major radiosensitive organs, FAX and algorithms source were coupled to the Monte Carlo EGS4 code (Electron Gamma Shower, version 4). With these factors is possible to estimate the equivalent doses in the radiosensitive organs and tissues of patients as long as is know the activity administered and the half-life of organic sources. (author)
Claudio A.Faundez; Jose O.Valderrama
2009-01-01
In this study,three semipredictive activity coefficient models:Wilson,non-random-two liquid model (NRTL),and universal quasi-chemical model(UNIQUAC),have been used for modeling vapor-liquid equilibrium properties oftemary mixtures that include substances found in alcoholic distillation processes ofwine and musts.In pamcular,vapor-hqmd eqmIIbnum in temary mixtures containing water+ethanol+congener has been modeled using parameters obtained from binary and ternary mixture data.Thc congeners are substances that although present in very lOW concentrations,of the order of part per million.are important cnological parameters.The results given by these difierent models have been compared with literature data and conclusions about the accuracy ofthe models studied are drawn,recommending the best models for correlating and predicting phase equilibrium properties of this type of mixtures.
Plummer, L. Neil; Sundquist, Eric T.
1982-01-01
We have calculated the total individual ion activity coefficients of carbonate and calcium, and , in seawater. Using the ratios of stoichiometric and thermodynamic constants of carbonic acid dissociation and total mean activity coefficient data measured in seawater, we have obtained values which differ significantly from those widely accepted in the literature. In seawater at 25°C and 35%. salinity the (molal) values of and are 0.038 ± 0.002 and 0.173 ± 0.010, respectively. These values of and are independent of liquid junction errors and internally consistent with the value . By defining and on a common scale (), the product is independent of the assigned value of and may be determined directly from thermodynamic measurements in seawater. Using the value and new thermodynamic equilibrium constants for calcite and aragonite, we show that the apparent constants of calcite and aragonite are consistent with the thermodynamic equilibrium constants at 25°C and 35%. salinity. The demonstrated consistency between thermodynamic and apparent constants of calcite and aragonite does not support a hypothesis of stable Mg-calcite coatings on calcite or aragonite surfaces in seawater, and suggests that the calcite critical carbonate ion curve of Broecker and Takahashi (1978,Deep-Sea Research25, 65–95) defines the calcite equilibrium boundary in the oceans, within the uncertainty of the data.
Henry's law constants and infinite dilution activity coefficients of cis-2-butene, dimethylether, chloroethane, and 1,1-difluoroethane in methanol, 1-propanol, 2-propanol, 1-butanol, 2-butanol, isobutanol, tert-butanol, 1-pentanol, 2-pentanol, 3-pentanol, 2-methyl-1-butanol, 3-methyl-1-butanol, and 2-methyl-2-butanol in the temperature range of 250 K to 330 K were measured by a gas stripping method and partial molar excess enthalpies were calculated from the activity coefficients. A rigorous formula for evaluating the Henry's law constants from the gas stripping measurements was used for the data reduction of these highly volatile mixtures. The uncertainty is about 2% for the Henry's law constants and 3% for the estimated infinite dilution activity coefficients. In the evaluation of the infinite dilution activity coefficients, the nonideality of the solute such as the fugacity coefficient and Poynting correction factor cannot be neglected, especially at higher temperatures. The estimated uncertainty of the infinite dilution activity coefficients includes 1% for nonideality
Measuring of heat transfer coefficient
Henningsen, Poul; Lindegren, Maria
Subtask 3.4 Measuring of heat transfer coefficient Subtask 3.4.1 Design and setting up of tests to measure heat transfer coefficient Objective: Complementary testing methods together with the relevant experimental equipment are to be designed by the two partners involved in order to measure the h...
Standardized Discriminant Coefficients: A Rejoinder.
Mueller, Ralph O.; Cozad, James B.
1993-01-01
Although comments of D.J. Nordlund and R. Nagel are welcomed, their arguments are not sufficient to accept the recommendation of using total variance estimates to standardize canonical discriminant function coefficients. If standardized coefficients are used to help interpret a discriminant analysis, pooled within-group variance estimates should…
Computational Seebeck Coefficient Measurement Simulations
Martin, Joshua
2012-01-01
We have employed finite element analysis to develop computational Seebeck coefficient metrology simulations. This approach enables a unique exploration of multiple probe arrangements and measurement techniques within the same temporal domain. To demonstrate the usefulness of this approach, we have performed these Seebeck coefficient measurement simulations to quantitatively explore perturbations to voltage and temperature correspondence, by comparing simultaneous and staggered data acquisitio...
Determination Permeability Coefficient from Piezocone
Qiang Wang
2014-01-01
Full Text Available The permeability coefficient of soil profile is one of the problems concerned by engineers, and the determination of permeability coefficient method mainly relies on the laboratory permeability test and field pumping test, but these tests are time-consuming and inefficient, and especially the permeability coefficient of soil under the condition of partial drainage was difficult to determine; in this paper, the modern digital CPTU technology was used. Dimensional permeability KT was defined by using the dimensionless normalized cone tip resistance Qt, friction factor Fr, and pore pressure ratio Bq, these parameters enable plots of Bq-Qt, Fr-Qt, Bq-Fr to be contoured KT and hence for permeability coefficient. The relationship has been applied to Nanjing 4th Yangtze river bridge, and compared with laboratory penetration test. The results indicate that the method can accurately determine the permeability coefficient of soil under partial drainage condition and provide the theoretical basis for engineering application.
Predicting Abraham model solvent coefficients
Bradley, Jean-Claude; Abraham, Michael H; Acree, William E; Lang, Andrew SID
2015-01-01
Background The Abraham general solvation model can be used in a broad set of scenarios involving partitioning and solubility, yet is limited to a set of solvents with measured Abraham coefficients. Here we extend the range of applicability of Abraham’s model by creating open models that can be used to predict the solvent coefficients for all organic solvents. Results We created open random forest models for the solvent coefficients e, s, a, b, and v that had out-of-bag R2 values of 0.31, 0.77...
Reactivity coefficients by perturbation theory
The development of the formulae of perturbation theory provides a good opportunity to use one of the principal devices of mathematical heuristics, i.e. proceeding by analogy from something that is simple to something that is more complicated. This paper: (a) Reviews the formulation of perturbation theory as a method of calculating reactivity coefficients; this consists mainly of developing the differential equation for the adjoint flux, as a continuous function of position and lethargy, by proceeding by analogy from the one-group differential equation for adjoint flux. (b) Presents an application of the two-group form of perturbation theory to a boiling-mercury-cooled fast-breeder reactor (MCBR). It is seen that the net Hg density coefficient of reactivity for the first-design-try for the MCBR is negative for some regions and positive for others. However, it is negative for regions of highest statistical weight and where the density change for a power change would be the greatest. The overall Hg density coefficient is thus negative, i.e. the void coefficient is positive-an unsafe condition. It can be easily seen from the two-group formulation what design changes had to be made to obtain a design which would have a negative void coefficient. It developed in subsequent investigations that there were such design changes that could be made and a design of the MCBR with a negative void coefficient was eventually achieved. (author)
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.
Personal dose-equivalent conversion coefficients for 1252 radionuclides.
Otto, Thomas
2016-01-01
Dose conversion coefficients for radionuclides are useful for routine calculations in radiation protection in industry, medicine and research. They give a simple and often sufficient estimate of dose rates during production, handling and storage of radionuclide sources, based solely on the source's activity. The latest compilation of such conversion coefficients dates from 20 y ago, based on nuclear decay data published 30 y ago. The present publication provides radionuclide-specific conversion coefficients to personal dose based on the most recent evaluations of nuclear decay data for 1252 radionuclides and fluence-to-dose-equivalent conversion coefficients for monoenergetic radiations. It contains previously unknown conversion coefficients for >400 nuclides and corrects those conversion coefficients that were based on erroneous decay schemes. For the first time, estimates for the protection quantity Hp(3) are included. PMID:25349458
Transport coefficients of heavy baryons
Tolos, Laura; Torres-Rincon, Juan M.; Das, Santosh K.
2016-08-01
We compute the transport coefficients (drag and momentum diffusion) of the low-lying heavy baryons Λc and Λb in a medium of light mesons formed at the later stages of high-energy heavy-ion collisions. We employ the Fokker-Planck approach to obtain the transport coefficients from unitarized baryon-meson interactions based on effective field theories that respect chiral and heavy-quark symmetries. We provide the transport coefficients as a function of temperature and heavy-baryon momentum, and analyze the applicability of certain nonrelativistic estimates. Moreover we compare our outcome for the spatial diffusion coefficient to the one coming from the solution of the Boltzmann-Uehling-Uhlenbeck transport equation, and we find a very good agreement between both calculations. The transport coefficients for Λc and Λb in a thermal bath will be used in a subsequent publication as input in a Langevin evolution code for the generation and propagation of heavy particles in heavy-ion collisions at LHC and RHIC energies.
Rard, J A; Clegg, S L; Palmer, D A
2007-01-03
Isopiestic vapor-pressure measurements were made for Li{sub 2}SO{sub 4}(aq) from 0.1069 to 2.8190 mol {center_dot} kg{sup -1} at 298.15 K, and from 0.1148 to 2.7969 mol {center_dot} kg{sup -1} at 323.15 K, with NaCl(aq) as the reference standard. Published thermodynamic data for this system were reviewed, recalculated for consistency, and critically assessed. The present results and the more reliable published results were used to evaluate the parameters of an extended version of Pitzer's ion-interaction model with an ionic-strength dependent third virial coefficient, as well as those of the standard Pitzer model, for the osmotic and activity coefficients at both temperatures. Published enthalpies of dilution at 298.15 K were also analyzed to yield the parameters of the ion-interaction models for the relative apparent molar enthalpies of dilution. The resulting models at 298.15 K are valid to the saturated solution molality of the thermodynamically stable phase Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O(cr). Solubilities of Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O(cr) at 298.15 K were assessed, and the selected value of m(sat.) = 3.13 {+-} 0.04 mol {center_dot} kg{sup -1} was used to evaluate the thermodynamic solubility product K{sub s}(Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O, cr, 298.15 K) = (2.62 {+-} 0.19) and a CODATA-compatible standard molar Gibbs energy of formation {Delta}{sub f}G{sub m}{sup o} (Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O, cr, 298.15 K) = -(1564.6 {+-} 0.5) kJ {center_dot} mol{sup -1}.
Analysis of internal conversion coefficients
An extensive database has been assembled that contains the three most widely used sets of calculated internal conversion coefficients (ICC): [Hager R.S., Seltzer E.C., 1968. Internal conversion tables. K-, L-, M-shell Conversion coefficients for Z=30 to Z=103, Nucl. Data Tables A4, 1-237; Band I.M., Trzhaskovskaya M.B., 1978. Tables of gamma-ray internal conversion coefficients for the K-, L- and M-shells, 10≤Z≤104, Special Report of Leningrad Nuclear Physics Institute; Roesel F., Fries H.M., Alder K., Pauli H.C., 1978. Internal conversion coefficients for all atomic shells, At. Data Nucl. Data Tables 21, 91-289] and also includes new Dirac-Fock calculations [Band I.M. and Trzhaskovskaya M.B., 1993. Internal conversion coefficients for low-energy nuclear transitions, At. Data Nucl. Data Tables 55, 43-61]. This database is linked to a computer program to plot ICCs and their combinations (sums and ratios) as a function of Z and energy, as well as relative deviations of ICC or their combinations for any pair of tabulated data. Examples of these analyses are presented for the K-shell and total ICCs of the gamma-ray standards [Hansen H.H., 1985. Evaluation of K-shell and total internal conversion coefficients for some selected nuclear transitions, Eur. Appl. Res. Rept. Nucl. Sci. Tech. 11.6 (4) 777-816] and for the K-shell and total ICCs of high multipolarity transitions (total, K-, L-, M-shells of E3 and M3 and K-shell of M4). Experimental data sets are also compared with the theoretical values of these specific calculations
Viscosity coefficient with pairing interaction
In the study of dynamic process (for example, deep-inelastic scattering of heavy ion, nuclear fission), viscosity, which describes the coupling between the intrinsic degrees of freedom and the collective one, is a basic quantity. In this paper, under BCS approximation, we derive a microscopic expression of viscosity coefficient with pairing interaction by means of a linear response theory. Taking the fission process of 236U as an example, we discuss the effect of pairing interaction on the viscosity coefficient. The results show that pairing interaction must be taken into account at lower temperature and can be neglected at a high-temperature region
Estimating the Polyserial Correlation Coefficient.
Bedrick, Edward J.; Breslin, Frederick C.
1996-01-01
Simple noniterative estimators of the polyserial correlation coefficient are developed by exploiting a general relationship between the polyserial correlation and the point polyserial correlation to give extensions of the biserial estimators of K. Pearson (1909), H. E. Brogden (1949), and F. M. Lord (1963) to the multicategory setting. (SLD)
Fresnel coefficients as hyperbolic rotations
Monzon, J. J.; Sanchez-Soto, L. L.
2001-01-01
We describe the action of a plane interface between two semi-infinite media in terms of a transfer matrix. We find a remarkably simple factorization of this matrix, which enables us to express the Fresnel coefficients as a hyperbolic rotation.
Calculation of self-diffusion coefficients in iron
Baohua Zhang
2014-01-01
On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ɛ phases) have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature r...
Beatriz A Mandagarán
2008-01-01
Full Text Available Se estudia la capacidad predictiva de azeótropos multicomponentes con modelos de coeficiente de actividad. Para los azeótropos homogéneos se utilizan Wilson y UNIFAC y para los azeótropos heterogéneos se utilizan UNIQUAC y UNIFAC. Los cálculos se realizan con el software comercial DISTIL y HYSYS con los parámetros binarios de la base de DISTIL ó en su defecto estimados a partir de información experimental de los binarios. Los resultados del trabajo indican que la capacidad predictiva de los modelos disminuye al aumentar el número de componentes de la mezcla. La predicción es buena para azeótropos ternarios y regular para azeótropos de 4 y 5 componentes, tanto para Wilson como para UNIQUAC. Las predicciones con UNIFAC son comparables a los cálculos con los otros modelos pero introducen inmiscibilidad de fases en algunos sistemas homogéneos.This paper studies the multicomponent azeotropic capacity prediction of activity coefficient models. Wilson and UNIFAC models are used for homogeneous azeotropes while UNIQUAC and UNIFAC models are used for heterogeneous azeotropes. Calculations were done with the commercial software DISTIL and HYSYS using the DISTIL Data Base for the binary parameters. In the case that binary parameters were not available they were estimated from binary experimental data. The prediction capability of the models decreases as the number of components in the mixtures increases. Prediction from Wilson and UNIQUAC are good for ternaries and poor for 4 and 5 component mixtures. Prediction using UNIFAC is as good as those from Wilson and UNIQUAC. However, calculations with UNIFAC produce occasionally two liquid phases in homogeneous systems.
Estimating biokinetic coefficients in the PACT™ system.
Shen, Zhiyao; Arbuckle, Wm Brian
2016-02-01
When powdered activated carbon (PAC) is continuously added to the aeration tank of an activated sludge reactor, the modification is called a PACT™ process (for powdered activated carbon treatment). The PAC provides many benefits, but complicates the determination of biological phenomena. Determination of bio-oxidation kinetics in a PACT system is a key to fully understanding enhanced biological mechanisms resulting from PAC addition. A model is developed to account for the main mechanisms involved in the PACT system -- adsorption, air stripping and bio-oxidation. The model enables the investigation of biokinetic information, including possible synergistic effects. Six parallel reactors were used to treat a synthetic waste; three activated sludge and three PACT. The PACT reactors provided significantly reduced effluent TOC (total organic carbon). Biokinetic coefficients were obtained from steady-state data using averaged reactor data and by using all data (22 points for each reactor). As expected, the PACT reactors resulted in a substantial reduction in the effluent concentration of non-biodegradable total organic carbon. The Monod equation's half-saturation coefficient (Ks) was reduced significantly in the PACT reactors, resulting in higher growth rates at lower concentrations. The maximum specific substrate utilization (qm) rate was also reduced about 25% using the averaged data and remained unchanged using all the data. The substrate utilization values are affected by errors in biomass determination and more research is needed to accurately determine biomass. PMID:26613352
Jeong, Cheol-Ho; Chang, Ji-ho
2015-01-01
Absorption coefficients measured in reverberation chambers, Sabine absorption coefficients, suffer from two major problems. Firstly, they sometimes exceed unity. Secondly, the reproducibility of the Sabine absorption coefficients is quite poor, meaning that the Sabine absorption coefficients vary...
Portable vapor diffusion coefficient meter
Ho, Clifford K.
2007-06-12
An apparatus for measuring the effective vapor diffusion coefficient of a test vapor diffusing through a sample of porous media contained within a test chamber. A chemical sensor measures the time-varying concentration of vapor that has diffused a known distance through the porous media. A data processor contained within the apparatus compares the measured sensor data with analytical predictions of the response curve based on the transient diffusion equation using Fick's Law, iterating on the choice of an effective vapor diffusion coefficient until the difference between the predicted and measured curves is minimized. Optionally, a purge fluid can forced through the porous media, permitting the apparatus to also measure a gas-phase permeability. The apparatus can be made lightweight, self-powered, and portable for use in the field.
Clustering Coefficients in Multiplex Networks
Cozzo, Emanuele; De Domenico, Manlio; Solé, Albert; Arenas, Alex; Gómez, Sergio; Porter, Mason A; Moreno, Yamir
2013-01-01
Recent advances in the study of complex networked systems has highlighted that our interconnected world is made of networks that are coupled together through different layers that each stand for one type of interaction or system. Despite this situation, it is traditional to aggregate multiplex data into a single weighted network in order take advantage of existing tools. This is admittedly convenient, but it is also extremely problematic. In this paper, we generalize the concept of clustering coefficients for multiplex networks. We show how the layered structure of multiplex networks introduces a new degree of freedom that has a fundamental effect on transitivity. We compute our new multiplex clustering coefficients for several real multiplex networks and illustrate why generalizing monoplex concepts to multiplex networks must be done with great care.
SPATIAL DEPENDENCE OF REACTIVITY COEFFICIENTS
Salah, Sideeg
2011-01-01
The objective of this thesis is to study and understand the behavior of the reactivity coefficients (RCs) in a boiling water reactor (BWR) partially within 25 different segments with different void fractions, with enriched oxide fuel (UOX) core, as well as to evaluate the methodologies exposed in [10]. These two normalization methods (described in chapter 3) are used to analyse the contribution of each segment of the core having different regions (fuel, clad, coolant, moderator and channel b...
Mutual diffusion coefficients of L-lysine in aqueous solutions
Highlights: • Mutual diffusion coefficients of L-lysine in aqueous solutions. • Influence of the thermodynamic factors on the variation of their mutual diffusion coefficients. • Estimation of the hydrodynamic radius of L-lysine. - Abstract: Mutual diffusion coefficients, D, were determined for aqueous solutions of L-lysine at T = 298.15 K at concentrations from (0.001 to 0.100) mol · dm−3. From these experimental results, the hydrodynamic radius Rh, diffusion coefficients at infinite dilution D0, the thermodynamic factors and activity coefficients γ, by using the Hartley equation, have been estimated, permitting us to have a better understanding of the thermodynamic of these systems of L-lysine in aqueous solutions
Matrix Fourier transform with discontinuous coefficients
Yaremko, O.; Zhuravleva, E.
2013-01-01
The explicit construction of direct and inverse Fourier's vector transform with discontinuous coefficients is presented. The technique of applying Fourier's vector transform with discontinuous coefficients for solving problems of mathematical physics.Multidimensional integral transformations with non-separated variables for problems with discontinuous coefficients are constructed in this work. The coefficient discontinuities focused on the of parallel hyperplanes. In this work explicit formul...
Highlights: ► γ13∞ values reported for 25 organic solutes in the ionic liquid PEG-5 cocomonium methylsulfate. ► Measurements undertaken using the g.l.c. technique at T = (313.15, 323.15, 333.15, and 343.15) K. ► Sound speed, density and refractive index data for ionic liquid PEG-5 cocomonium methylsulfate also reported. ► Measured γ13∞ values compared to COSMO-RS predictions. -- Abstract: Activity coefficients at infinite dilution γ13∞ have been determined for 25 polar and non-polar organic solutes (alkanes, cycloalkanes, alk-1-enes, alk-1-ynes, aromatic compounds, alcohols, and ketones) in the ionic liquid PEG-5 cocomonium methylsulfate with gas–liquid chromatography at four different temperatures, T = (313.15, 323.15, 333.15, and 343.15) K. Packed columns with phase loadings of 0.28 and 0.34 ionic liquid mass fraction in the stationary phase were employed to obtain γ13∞ values at each temperature investigated. Speed of sound, density, and refractive index values have also been measured for the pure ionic liquid at P = 0.1 MPa and T = (303.15, 313.15, 323.15, 333.15, and 343.15) K. The uncertainties in the sound speeds, densities, and refractive indices are estimated to be values of 0.9 m · s−1, 0.00003 g · cm−3, and 0.00002, respectively. Partial molar excess enthalpies at infinite dilution ΔH1E,∞ were calculated for the solutes from the temperature dependency of the γ13∞ values for the temperature range of this study. The uncertainties in the determinations of γ13∞ and ΔH1E,∞ values are 5% and 10%, respectively. Selectivity values at infinite dilution S12∞ for hexane/benzene, cyclohexane/benzene, hexane/hex-1-ene, and hexane/ethanol separations have been calculated. These have been compared against values obtained from COSMO-RS predictions
Investigating bias in squared regression structure coefficients
Nimon, Kim F.; Zientek, Linda R.; Thompson, Bruce
2015-01-01
The importance of structure coefficients and analogs of regression weights for analysis within the general linear model (GLM) has been well-documented. The purpose of this study was to investigate bias in squared structure coefficients in the context of multiple regression and to determine if a formula that had been shown to correct for bias in squared Pearson correlation coefficients and coefficients of determination could be used to correct for bias in squared regression structure coefficie...
Diffusion coefficients for absorbing materials
A method to improve the diffusion results for systems containing strong absorbers is described. Each absorbing material is transformed into an equivalent rectangle. Transport and diffusion calculations in slab geometry are performed for both directions of the rectangle, and group-dependent diffusion coefficients are determined by matching the outgoing currents. Test problems comprise a critical slab, a compact PWR fuel element storage pool and two BWR fuel elements with a control rod and a poison cell. The multiplication factors of these systems are calculated with an accuracy of 1 to 2%. (Auth.)
Determining Absorption, Emissivity Reduction, and Local Suppression Coefficients inside Sunspots
Ilonidis, Stathis; Zhao, Junwei
2010-01-01
The power of solar acoustic waves is reduced inside sunspots mainly due to absorption, emissivity reduction, and local suppression. The coefficients of these power-reduction mechanisms can be determined by comparing time-distance cross-covariances obtained from sunspots and from the quiet Sun. By analyzing 47 active regions observed by SOHO/MDI without using signal filters, we have determined the coefficients of surface absorption, deep absorption, emissivity reduction, and local suppression....
Higher Order Macro Coefficients in Periodic Homogenization
Conca, Carlos; San Martin, Jorge; Smaranda, Loredana; Vanninathan, Muthusamy
2011-09-01
A first set of macro coefficients known as the homogenized coefficients appear in the homogenization of PDE on periodic structures. If energy is increased or scale is decreased, these coefficients do not provide adequate approximation. Using Bloch decomposition, it is first realized that the above coefficients correspond to the lowest energy and the largest scale. This naturally paves the way to introduce other sets of macro coefficients corresponding to higher energies and lower scales which yield better approximation. The next task is to compare their properties with those of the homogenized coefficients. This article reviews these developments along with some new results yet to be published.
Higher Order Macro Coefficients in Periodic Homogenization
Conca, Carlos; San Martin, Jorge [Departamento de IngenierIa Matematica, Facultad de Ciencias Fisicas y Matematicas, Universidad de Chile and Centro de Modelamiento Matematico, UMR 2071 CNRS-UChile, Casilla 170/3 - Correo 3, Santiago (Chile); Smaranda, Loredana [Department of Mathematics, Faculty of Mathematics and Computer Science, University of Pitesti, 110040 Pitesti, Str. Targu din Vale Nr.1, Arges (Romania); Vanninathan, Muthusamy, E-mail: cconca@dim.uchile.cl, E-mail: jorge@dim.uchile.cl, E-mail: smaranda@dim.uchile.cl, E-mail: vanni@math.tifrbng.res.in [TIFR-CAM, Post Bag 6503, GKVK Post, Bangalore - 560065 (India)
2011-09-15
A first set of macro coefficients known as the homogenized coefficients appear in the homogenization of PDE on periodic structures. If energy is increased or scale is decreased, these coefficients do not provide adequate approximation. Using Bloch decomposition, it is first realized that the above coefficients correspond to the lowest energy and the largest scale. This naturally paves the way to introduce other sets of macro coefficients corresponding to higher energies and lower scales which yield better approximation. The next task is to compare their properties with those of the homogenized coefficients. This article reviews these developments along with some new results yet to be published.
Measurements of Xe diffusion coefficient of UN
Post irradiation annealing (PIA) tests were performed to obtain the Xe-133 diffusion coefficients of uranium nitride (UN). UN powder was obtained from the mixed powder of UO2 and carbon under the H2-N2 gas mixture. Porous discs (45%TD) of UN were made and used for the specimens for the PIA tests. For comparison purposes, porous discs of UO2 (47%TD) were also made. Each 300mg specimen was irradiated to a burnup of 0.1 MWd/t-U. PIA tests were performed at 1200degC, 1300degC and 1400degC for UN, and 1400degC, 1500degC and 1600degC for UO2, continuously. The oxygen potential during the annealing tests was about 440 ± 20 kJ/mol. The disc specimens of UN and UO2 were found to be cracked or broken in pieces after annealing tests. The xenon diffusion coefficient for the near stoichiometric UN turned out to be about 1,000 times higher than that of UO2 at 1400degC. And, the activation energy of diffusion in UN is about 230 kJ/mol, while that of UO2 measured to be about 393 kJ/mol. (author)
Index-free Heat Kernel Coefficients
De van Ven, A E M
1998-01-01
Using index-free notation, we present the diagonal values of the first five heat kernel coefficients associated with a general Laplace-type operator on a compact Riemannian space without boundary. The fifth coefficient appears here for the first time. For a flat space with a gauge connection, the sixth coefficient is given too. Also provided are the leading terms for any coefficient, both in ascending and descending powers of the Yang-Mills and Riemann curvatures, to the same order as required for the fourth coefficient. These results are obtained by directly solving the relevant recursion relations, working in Fock-Schwinger gauge and Riemann normal coordinates. Our procedure is thus noncovariant, but we show that for any coefficient the `gauged' respectively `curved' version is found from the corresponding `non-gauged' respectively `flat' coefficient by making some simple covariant substitutions. These substitutions being understood, the coefficients retain their `flat' form and size. In this sense the fift...
On cloud modelling and the mass accommodation coefficient of water
A. Laaksonen
2004-11-01
Full Text Available The mass accommodation coefficient of water is a quantity for which different experimental techniques have yielded conflicting values in the range 0.04–1. From the viewpoint of cloud modelling, this is an unfortunate situation, since the value of the mass accommodation coefficient affects the model results, e.g. the number concentration of activated cloud droplets. In this paper we argue that a mass accommodation coefficient of unity should be used in cloud modelling, since this value has been obtained in experimental studies of water droplet growth rates, a quantity which is explicitly described in cloud models. In contrast, mass accommodation coefficient values below unity have been derived from experimental results which are analyzed with different theoretical expressions than those included in cloud models.
Standards for Standardized Logistic Regression Coefficients
Menard, Scott
2011-01-01
Standardized coefficients in logistic regression analysis have the same utility as standardized coefficients in linear regression analysis. Although there has been no consensus on the best way to construct standardized logistic regression coefficients, there is now sufficient evidence to suggest a single best approach to the construction of a…
Innovative Correlation Coefficient Measurement with Fuzzy Data
Berlin Wu; Chin Feng Hung
2016-01-01
Correlation coefficients are commonly found with crisp data. In this paper, we use Pearson’s correlation coefficient and propose a method for evaluating correlation coefficients for fuzzy interval data. Our empirical studies involve the relationship between mathematics achievement and other projects.
Diffusion coefficient in photon diffusion theory
Graaff, R; Ten Bosch, JJ
2000-01-01
The choice of the diffusion coefficient to be used in photon diffusion theory has been a subject of discussion in recent publications on tissue optics. We compared several diffusion coefficients with the apparent diffusion coefficient from the more fundamental transport theory, D-app. Application to
Soccer Ball Lift Coefficients via Trajectory Analysis
Goff, John Eric; Carre, Matt J.
2010-01-01
We performed experiments in which a soccer ball was launched from a machine while two high-speed cameras recorded portions of the trajectory. Using the trajectory data and published drag coefficients, we extracted lift coefficients for a soccer ball. We determined lift coefficients for a wide range of spin parameters, including several spin…
Coefficient of Partial Correlation and Its Calculation
段全才; 张保法
1992-01-01
This thesis offers the general concept of coefficient of partial correlation.Starting with regres-sion analysis,the paper,by using samples,infers the general formula of expressing coefficient of partial correlation by way of simple correlation coefficient.
Calculation of self-diffusion coefficients in iron
Zhang, Baohua, E-mail: zhangbh148@qq.com [Laboratory for High Temperature and High Pressure Study of the Earth' s Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang, Guizhou 550002, China and Institute for Study of the Earth' s Interior, Okayama University, Misasa, Tottori-ken 682-0193 (Japan)
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.
Calculation of self-diffusion coefficients in iron
Baohua Zhang
2014-01-01
Full Text Available On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ɛ phases have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature range (500-2500 K and pressure range (0-100 GPa, compare favorably well with experimental or theoretical ones when the uncertainties are considered.
Transport coefficients of relativistic systems
It becomes increasingly important to know the strength of dissipative effects in relativistic hydrodynamics. Recently, scientists have strongly focused on shear viscosity. Nevertheless, heat flow, being proportional to spatial gradients of e.g. chemical potential over temperature, can also be an important effect in studies of relativistic fluid dynamics. We investigated the heat conductivity coefficient for an ultrarelativistic Boltzmann-gas, using our partonic transport model BAMPS. BAMPS solves the relativistic Boltzmann-equation numerically for arbitrary different particle species. We use pQCD scattering cross-sections. Furthermore, the response of a charged, relativistic gas onto an external electric field determines the electric conductivity. We investigated the electric conductivity of different model systems using three different methods: analytic transport theory, linear response via Green-Kubo formulae in equilibrium BAMPS-setups, and applying the textbook-picture of linear response to BAMPS. We plan to investigate the electric conductivity with the recently improved 2<->3 processes from BAMPS and compare the results with lattice QCD.
Rotational raman lidar for aerosol scattering coefficients
Two channel lidar signals which are composed of the total rotational scattering and elastic signals provide good information for the aerosol scattering coefficients. We can calculate the aerosol backscattering coefficient and extinction coefficient directly without any assumption and calibration process. Generally, a high spectral resolution lidar is used for an aerosol monitoring. But we have designed a new normal spectral receiving lidar system which contains the scattering information simultaneously, and we have retrieved the aerosol scattering coefficient. The results show that there is no need to assume any relation between the aerosol backscattering and extinction and to consider any wavelength calibration process for the aerosol scattering coefficient
Energy coefficients for a propeller series
Olsen, Anders Smærup
2004-01-01
The efficiency for a propeller is calculated by energy coefficients. These coefficients are related to four types of losses, i.e. the axial, the rotational, the frictional, and the finite blade number loss, and one gain, i.e. the axial gain. The energy coefficients are derived by use of the...... potential theory with the propeller modelled as an actuator disk. The efficiency based on the energy coefficients is calculated for a propeller series. The results show a good agreement between the efficiency based on the energy coefficients and the efficiency obtained by a vortex-lattice method....
Justification for change in AXAIR dispersion coefficients
AXAIR is the primary dose assessment code used at the Savannah River Site (SRS) to predict doses following hypothetical releases of relatively short durations. The atmospheric dispersion coefficients currently used in AXAIR are analytical expressions developed to fit the curves in the Turner Workbook as referred to in USNRC Regulatory Guide 1.145. This report explores the ramifications and benefits of changing the dispersion coefficients to a combination of Pasquill's lateral dispersion coefficients and Briggs' vertical dispersion coefficients. The differences in the dispersion coefficients have a minor effect on the relative air concentrations for stability classes A--D, but a significant difference is seen for classes E, F, and G
Inelastic Neutron Scattering and Separation Coefficient of Absorbed Hydrogen
Silvera, I. F.; Nielsen, Mourits
1976-01-01
Inelastic neutron scattering and measurement of the ortho-para separation coefficient have been used to study the low lying rotational states of molecular hydrogen adsorbed on activated alumina. The observations are consistent with a picture in which the orientational motion of the molecules is...
Determination of the surface drag coefficient
Mahrt, L.; Vickers, D.; Sun, J.L.;
2001-01-01
This study examines the dependence of the surface drag coefficient on stability, wind speed, mesoscale modulation of the turbulent flux and method of calculation of the drag coefficient. Data sets over grassland, sparse grass, heather and two forest sites are analyzed. For significantly unstable ...... of calculation, partly due to meandering of the stress vector.......This study examines the dependence of the surface drag coefficient on stability, wind speed, mesoscale modulation of the turbulent flux and method of calculation of the drag coefficient. Data sets over grassland, sparse grass, heather and two forest sites are analyzed. For significantly unstable...... conditions, the drag coefficient does not depend systematically on z/L but decreases with wind speed for fixed intervals of z/L, where L is the Obukhov length. Even though the drag coefficient for weak wind conditions is sensitive to the exact method of calculation and choice of averaging time, the decrease...
The Intuitionistic Fuzzy Normed Space of Coefficients
Bilalov, B. T.; S. M. Farahani; Guliyeva, F. A.
2012-01-01
Intuitionistic fuzzy normed space is defined using concepts of $t$ -norm and $t$ -conorm. The concepts of fuzzy completeness, fuzzy minimality, fuzzy biorthogonality, fuzzy basicity, and fuzzy space of coefficients are introduced. Strong completeness of fuzzy space of coefficients with regard to fuzzy norm and strong basicity of canonical system in this space are proved. Strong basicity criterion in fuzzy Banach space is presented in terms of coefficient operator.
NEW CORRELATION COEFFICIENT FOR DATA ANALYSIS
Falie, Dragos; Livia DAVID
2012-01-01
The proposed correlation coefficient better characterize the statistical independence of two random variables that are a linear mixture of two independent sources. This correlation coefficient can be calculated with analytical relations or with the known algorithms of independent components analysis (ICA). The value of the correlation coefficient is zero when the random variables are a statistically independent and it is one when these are fully dependent.
Remarks on the maximum correlation coefficient
Dembo, Amir; Kagan, Abram; Shepp, Lawrence A.
2001-01-01
The maximum correlation coefficient between partial sums of independent and identically distributed random variables with finite second moment equals the classical (Pearson) correlation coefficient between the sums, and thus does not depend on the distribution of the random variables. This result is proved, and relations between the linearity of regression of each of two random variables on the other and the maximum correlation coefficient are discussed.
Index-free Heat Kernel Coefficients
van de Ven, Anton E. M.
1997-01-01
Using index-free notation, we present the diagonal values of the first five heat kernel coefficients associated with a general Laplace-type operator on a compact Riemannian space without boundary. The fifth coefficient appears here for the first time. For a flat space with a gauge connection, the sixth coefficient is given too. Also provided are the leading terms for any coefficient, both in ascending and descending powers of the Yang-Mills and Riemann curvatures, to the same order as require...
Magnetoelectric voltage coefficients of magnetoelectric composites
WAN Yong-ping; ZHONG Zheng; QIU Jin-hao
2006-01-01
The magnetoelectric(ME) effect of the particulate magnetostrictive/piezoelectric composite was theoretically studied. The dependence of the ME voltage coefficients on the material properties of the magnetostrictive phase was discussed. The permittivity,permeability and the elastic modulus of the magnetostrictive phase generally have obvious influences on the ME voltage coefficients. The magnetostrictive phase with a large permittivity,large permeability or stiffer modulus will respectively contribute to the higher ME voltage coefficients. For a certain kind of piezoelectric matrix,the ME voltage coefficients can be improved to some extent by choosing those magnetostrictive materials with large permittivity,permeability or high elastic modulus.
Mutual diffusion coefficients in systems containing the nickel ion
Ribeiro, Ana C. F.; Veríssimo, Luis V. M. M.; Gomes, Joselaine C. S.; Santos, Cecilia I. A. V.; Barros, Marisa C. F.; Lobo, Victor M. M.; Sobral, Abílio J. F. N.; Esteso, Miguel A.; Leaist, Derek G.
2013-04-01
Mutual diffusion coefficients of nickel chloride in water have been measured at 293.15 K and 303.15 K and at concentrations between 0.020 mol dm-3 and 0.100 mol dm-3, using a conductimetric cell. The experimental mutual diffusion coefficients are discussed on the basis of the Onsager-Fuoss model. The equivalent conductances at infinitesimal concentration of the nickel ion in these solutions at those temperatures have been estimated using these results. In addition, from these data, we have estimated some transport and structural parameters, such as limiting diffusion coefficient, ionic conductance at infinitesimal concentration, hydrodynamic radii and activation energy, contributing this way to a better understanding of the structure of these systems and of their thermodynamic behavior in aqueous solution at different concentrations.
Graphite friction coefficient for various conditions
2001-01-01
The friction coefficient the graphite used in the Tsinghua University 10MW High Tem-perature Gas-Cooled Reactor was analyzed for various conditions. The variation of the graphitefriction coefficient was measured for various sliding velocities, sliding distances, normal loads, en-vironments and temperatures. A scanning elector microscope (SEM) was used to analyze the fric-tion surfaces.
Helioseismic Solar Cycle Changes and Splitting Coefficients
S. C. Tripathy; Kiran Jain; A. Bhatnagar
2000-09-01
Using the GONG data for a period over four years, we have studied the variation of frequencies and splitting coefficients with solar cycle. Frequencies and even-order coefficients are found to change significantly with rising phase of the solar cycle. We also find temporal variations in the rotation rate near the solar surface.
Friction Coefficient for Quarks in Supergravity Duals
Antonyan, E.
2006-01-01
We study quarks moving in strongly-coupled plasmas that have supergravity duals. We compute the friction coefficient of strings dual to such quarks for general static supergravity backgrounds near the horizon. Our results also show that a previous conjecture on the bound has to be modified and higher friction coefficients can be achieved.
Rare earth compounds have potential applications in thermoelectric devices due to their large value conductivity and Seebeck coefficient. CePd3 has the highest reported Seebeck coefficient (S ∼ 125 μV/K), when doped appropriately, among all rare-earth compounds. This high value is explained as a result of the placement of the cerium f1 level. (author)
Coefficient Alpha Bootstrap Confidence Interval under Nonnormality
Padilla, Miguel A.; Divers, Jasmin; Newton, Matthew
2012-01-01
Three different bootstrap methods for estimating confidence intervals (CIs) for coefficient alpha were investigated. In addition, the bootstrap methods were compared with the most promising coefficient alpha CI estimation methods reported in the literature. The CI methods were assessed through a Monte Carlo simulation utilizing conditions…
On Burnett coefficients in periodic media
Conca, Carlos; Orive, Rafael; Vanninathan, Muthusamy
2006-03-01
The aim of this work is to demonstrate a curious property of general periodic structures. It is well known that the corresponding homogenized matrix is positive definite. We calculate here the next order Burnett coefficients associated with such structures. We prove that these coefficients form a tensor which is negative semidefinite. We also provide some examples showing degeneracy in multidimension.
A gain-coefficient switched Alexandrite laser
Lee, C. J.; van der Slot, P. J. M.; Boller, K. J.
2013-01-01
We report on a gain-coefficient switched Alexandrite laser. An electro-optic modulator is used to switch between high and low gain states by making use of the polarization dependent gain of Alexandrite. In gain-coefficient switched mode, the laser produces 85 ns pulses with a pulse energy of 240 mJ
Alternatives to Pearson's and Spearman's Correlation Coefficients
Smarandache, Florentin
2008-01-01
This article presents several alternatives to Pearson's correlation coefficient and many examples. In the samples where the rank in a discrete variable counts more than the variable values, the mixtures that we propose of Pearson's and Spearman's correlation coefficients give better results.
Factorization of Transport Coefficients in Macroporous Media
Shapiro, Alexander; Stenby, Erling Halfdan
2000-01-01
We prove the fundamental theorem about factorization of the phenomenological coefficients for transport in macroporous media. By factorization we mean the representation of the transport coefficients as products of geometric parameters of the porous medium and the parameters characteristic of the...
A gain-coefficient switched Alexandrite laser
Lee, Chris J.; van der Slot, Peter J. M.; Boller, Klaus-J.
2012-01-01
We report on a gain-coefficient switched Alexandrite laser. An electro-optic modulator is used to switch between high and low gain states by making use of the polarization dependent gain of Alexandrite. In gain-coefficient switched mode, the laser produces 85 ns pulses with a pulse energy of 240 mJ at a repetition rate of 5 Hz.
Problems with Discontinuous Diffusion/Dispersion Coefficients
Stefano Ferraris
2012-01-01
accurate on smooth solutions and based on a special numerical treatment of the diffusion/dispersion coefficients that makes its application possible also when such coefficients are discontinuous. Numerical experiments confirm the convergence of the numerical approximation and show a good behavior on a set of benchmark problems in two space dimensions.
Effective stress coefficient for uniaxial strain condition
Alam, M.M.; Fabricius, I.L.
2012-01-01
coefficient from one dimensional rock mechanical deformation. We further investigated the effect of boundary condition on the stress dependency of effective stress coefficient and discussed its application in reservoir study. As stress field in the reservoirs are most unlikely to be hydrostatic, effective...... stress determined under uniaxial strain condition will be more relevant in reservoir studies. Copyright 2012 ARMA, American Rock Mechanics Association....
Effective stress coefficient for uniaxial strain condition
Alam, Mohammad Monzurul; Fabricius, Ida Lykke
2012-01-01
coefficient from one dimensional rock mechanical deformation. We further investigated the effect of boundary condition on the stress dependency of effective stress coefficient and discussed its application in reservoir study. As stress field in the reservoirs are most unlikely to be hydrostatic, effective...
Estimating Runoff Coefficients Using Weather Radars
Ahm, Malte; Thorndahl, Søren Liedtke; Rasmussen, Michael R.;
2012-01-01
This paper presents a method for estimating runoff coefficients of urban drainage catchments based on a combination of high resolution weather radar data and insewer flow measurements. By utilising the spatial variability of the precipitation it is possible to estimate the runoff coefficients...
Coefficients of heat transfer in condensation
The authors analyze the problem of determining the coefficients of heat transfer in the condensation of steam on vertical walls in terms of the Prandtl hypothesis and the Reynolds analogy for distribution of the turbulent thermal conductivity across the condensate film. From the assumed model the authors derived expressions for the heat transfer coefficients
Tracking time-varying coefficient-functions
Nielsen, Henrik Aalborg; Nielsen, Torben Skov; Joensen, Alfred K.;
2000-01-01
otherwise unknown, functions of a low-dimensional input process. These coefficient functions are estimated adaptively and recursively without specifying a global parametric, form, i.e. the method allows for online tracking of the coefficient functions. Essentially, in its most simple form, the method is a...
On diffusion approximation with discontinuous coefficients
Krylov, N. V.; Liptser, R.
2002-01-01
Convergence of stochastic processes with jumps to diffusion processes is investigated in the case when the limit process has discontinuous coefficients. An example is given in which the diffusion approximation of a queueing model yields a diffusion process with discontinuous diffusion and drift coefficients.
Heat transfer coefficient for boiling carbon dioxide
Knudsen, Hans Jørgen Høgaard; Jensen, Per Henrik
1998-01-01
Heat transfer coefficient and pressure drop for boiling carbon dioxide (R744) flowing in a horizontal pipe has been measured. The calculated heat transfer coeeficient has been compared with the Chart correlation of Shah. The Chart Correlation predits too low heat transfer coefficient but the ratio...
Effective stress coefficient for uniaxial strain condition
Alam, Mohammad Monzurul; Fabricius, Ida Lykke
2012-01-01
coefficient from one dimensional rock mechanical deformation. We further investigated the effect of boundary condition on the stress dependency of effective stress coefficient and discussed its application in reservoir study. As stress field in the reservoirs are most unlikely to be hydrostatic, effective...... stress determined under uniaxial strain condition will be more relevant in reservoir studies....
Gini coefficient as a life table function
2003-06-01
Full Text Available This paper presents a toolkit for measuring and analyzing inter-individual inequality in length of life by Gini coefficient. Gini coefficient and four other inequality measures are defined on the length-of-life distribution. Properties of these measures and their empirical testing on mortality data suggest a possibility for different judgements about the direction of changes in the degree of inequality by using different measures. A new computational procedure for the estimation of Gini coefficient from life tables is developed and tested on about four hundred real life tables. The estimates of Gini coefficient are precise enough even for abridged life tables with the final age group of 85+. New formulae have been developed for the decomposition of differences between Gini coefficients by age and cause of death. A new method for decomposition of age-components into effects of mortality and composition of population by group is developed. Temporal changes in the effects of elimination of causes of death on Gini coefficient are analyzed. Numerous empirical examples show: Lorenz curves for Sweden, Russia and Bangladesh in 1995, proportional changes in Gini coefficient and four other measures of inequality for the USA in 1950-1995 and for Russia in 1959-2000. Further shown are errors of estimates of Gini coefficient when computed from various types of mortality data of France, Japan, Sweden and the USA in 1900-95, decompositions of the USA-UK difference in life expectancies and Gini coefficients by age and cause of death in 1997. As well, effects of elimination of major causes of death in the UK in 1951-96 on Gini coefficient, age-specific effects of mortality and educational composition of the Russian population on changes in life expectancy and Gini coefficient between 1979 and 1989. Illustrated as well are variations in life expectancy and Gini coefficient across 32 countries in 1996-1999 and associated changes in life expectancy and Gini
Diffusion coefficients of paracetamol in aqueous solutions
Highlights: ► Mutual diffusion coefficients of paracetamol in aqueous dilute solutions. ► Influence of the thermodynamic factors on the variation of their mutual diffusion coefficients. ► Estimation of the mutual limiting diffusion coefficients of the molecular, Dm0, and ionized forms, D±0, of this drug. - Abstract: Binary mutual diffusion coefficients measured by the Taylor dispersion method, for aqueous solutions of paracetamol (PA) at concentrations from (0.001 to 0.050) mol·dm−3 at T = 298.15 K, are reported. From the Nernst–Hartley equation and our experimental results, the limiting diffusion coefficient of this drug and its thermodynamic factors are estimated, thereby contributing in this way to a better understanding of the structure of such systems and of their thermodynamic behaviour in aqueous solution at different concentrations.
Critical exponents from cluster coefficients.
Rotman, Z; Eisenberg, E
2009-09-01
For a large class of repulsive interaction models, the Mayer cluster integrals can be transformed into a tridiagonal real symmetric matrix R_{mn} , whose elements converge to two constants. This allows for an effective extrapolation of the equation of state for these models. Due to a nearby (nonphysical) singularity on the negative real z axis, standard methods (e.g., Padé approximants based on the cluster integrals expansion) fail to capture the behavior of these models near the ordering transition, and, in particular, do not detect the critical point. A recent work [E. Eisenberg and A. Baram, Proc. Natl. Acad. Sci. U.S.A. 104, 5755 (2007)] has shown that the critical exponents sigma and sigma;{'} , characterizing the singularity of the density as a function of the activity, can be exactly calculated if the decay of the R matrix elements to their asymptotic constant follows a 1/n;{2} law. Here we employ renormalization group (RG) arguments to extend this result and analyze cases for which the asymptotic approach of the R matrix elements toward their limiting value is of a more general form. The relevant asymptotic correction terms (in RG sense) are identified, and we then present a corrected exact formula for the critical exponents. We identify the limits of usage of the formula and demonstrate one physical model, which is beyond its range of validity. The formula is validated numerically and then applied to analyze a number of concrete physical models. PMID:19905081
Takebe, Shinichi; Abe, Masayoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
2001-03-01
The distribution coefficient is very important parameter for environmental impact assessment on the disposal of radioactive waste arising from research institutes. The literature survey in the country was mainly carried out for the purpose of selecting the reasonable distribution coefficient value on the utilization of this value in the safety evaluation. This report was arranged much informations on the distribution coefficient for inputting to the database for each literature, and was summarized as a literature information data on the distribution coefficient. (author)
The distribution coefficient is very important parameter for environmental impact assessment on the disposal of radioactive waste arising from research institutes. The literature survey in the country was mainly carried out for the purpose of selecting the reasonable distribution coefficient value on the utilization of this value in the safety evaluation. This report was arranged much informations on the distribution coefficient for inputting to the database for each literature, and was summarized as a literature information data on the distribution coefficient. (author)
Solvation models, based on fundamental chemical structure theory, were developed in the SPARC mechanistic tool box to predict a large array of physical properties of organic compounds in water and in non-aqueous solvents strictly from molecular structure. The SPARC self-interact...
Soccer ball lift coefficients via trajectory analysis
Goff, John Eric [Department of Physics, Lynchburg College, Lynchburg, VA 24501 (United States); Carre, Matt J, E-mail: goff@lynchburg.ed [Department of Mechanical Engineering, University of Sheffield, Sheffield S1 3JD (United Kingdom)
2010-07-15
We performed experiments in which a soccer ball was launched from a machine while two high-speed cameras recorded portions of the trajectory. Using the trajectory data and published drag coefficients, we extracted lift coefficients for a soccer ball. We determined lift coefficients for a wide range of spin parameters, including several spin parameters that have not been obtained by today's wind tunnels. Our trajectory analysis technique is not only a valuable tool for professional sports scientists, it is also accessible to students with a background in undergraduate-level classical mechanics.
FRICTION COEFFICIENT OF DIAMOND WIRE SAW
Siniša Dunda
1998-12-01
Full Text Available In order to estimate the diamond wire saw upon quarrying of dimension stone, it is necessary to know the value of a friction coefficient on the driving pulley of the saw. Therefore the numerical value of the friction coefficient between diamond wire and coating of a driving pulley was determined in experimental way. The experiments were conducted under different working conditions. The resulting average value of the friction coefficient upon working in wet and muddy conditions amounted to µ = 0,32.
Generalized Coefficients for Hopf Cyclic Cohomology
Hassanzadeh, Mohammad; Kucerovsky, Dan; Rangipour, Bahram
2014-09-01
A category of coefficients for Hopf cyclic cohomology is defined. It is shown that this category has two proper subcategories of which the smallest one is the known category of stable anti Yetter-Drinfeld modules. The middle subcategory is comprised of those coefficients which satisfy a generalized SAYD condition depending on both the Hopf algebra and the (co)algebra in question. Some examples are introduced to show that these three categories are different. It is shown that all components of Hopf cyclic cohomology work well with the new coefficients we have defined.
Measuring optical temperature coefficients of Intralipid (registered)
The temperature sensitivities of absorption and reduced scattering coefficients in the range 700-1000 nm are determined for the liquid phantom Intralipid (registered) using spatially resolved continuous wave measurements. The measurements were conducted on a 10 L heated volume of 1% Intralipid (registered) subjected to a 40-30 deg. C cooling regime. The temperature sensitivities of the absorbance coefficients are similar to that expected for pure water. However, the reduced scattering coefficients are more sensitive than can be explained by temperature related density changes, and show an unexpected relationship with wavelength. We have also found that temperature perturbations provide a useful means to evaluate instrument model performance
Transonic Blunt Body Aerodynamic Coefficients Computation
Sancho, Jorge; Vargas, M.; Gonzalez, Ezequiel; Rodriguez, Manuel
2011-05-01
In the framework of EXPERT (European Experimental Re-entry Test-bed) accurate transonic aerodynamic coefficients are of paramount importance for the correct trajectory assessment and parachute deployment. A combined CFD (Computational Fluid Dynamics) modelling and experimental campaign strategy was selected to obtain accurate coefficients. A preliminary set of coefficients were obtained by CFD Euler inviscid computation. Then experimental campaign was performed at DNW facilities at NLR. A profound review of the CFD modelling was done lighten up by WTT results, aimed to obtain reliable values of the coefficients in the future (specially the pitching moment). Study includes different turbulence modelling and mesh sensitivity analysis. Comparison with the WTT results is explored, and lessons learnt are collected.
Cohomology with Coefficients for Operadic Coalgebras
Anita Majumdar; Donald Yau
2009-09-01
Corepresentations of a coalgebra over a quadratic operad are defined, and various characterizations of them are given. Cohomology of such an operadic coalgebra with coefficients in a corepresentation is then studied.
Combinatorics of 3n-j coefficients
The purpose of this paper is to outline the general theory of recouping coefficients in the theory of angular momentum form the viewpoint of generating functions along the lines initiated by Schwinger, but with special emphasis on the combinatorial aspects
Experimental determination of bagasse stiffness coefficient
Nelson Arzola de la Peña
2010-01-01
The experimentally determined stiffness coefficient of bagasse is described in this paper. This property defines the behaviour of the reaction forces exerted upon the bagasse layer when being compressed during juice-extraction in a sugar-cane mill. This information is important for correctly analysing sugar-cane mill operation and design. An experimental device was used for obtaining the stiffness coefficient; it consisted of a piston, a piston-skirt, a hydraulic press and instrumentation for...
A Kendall correlation coefficient for functional dependence
Valencia García, Dalia Jazmín; Romo, Juan; Lillo, Rosa E.
2013-01-01
Measuring dependence is a basic question when dealing with functional observations. The usual correlation for curves is not robust. Kendall's coefficient is a natural description of dependence between finite dimensional random variables. We extend this concept to functional observations. Given a bivariate sample of functions, a robust analysis of dependence can be carried out through the functional version of a Kendall correlation coefficient introduced in this paper. We also study its statis...
Clustering coefficient without degree correlations biases
Soffer, Sara Nadiv; Vazquez, Alexei
2004-01-01
The clustering coefficient quantifies how well connected are the neighbors of a vertex in a graph. In real networks it decreases with the vertex degree, which has been taken as a signature of the network hierarchical structure. Here we show that this signature of hierarchical structure is a consequence of degree correlation biases in the clustering coefficient definition. We introduce a new definition in which the degree correlation biases are filtered out, and provide evidence that in real n...
Measuring Resource Inequality: The Gini Coefficient
Michael T. Catalano
2009-07-01
Full Text Available This paper stems from work done by the authors at the Mathematics for Social Justice Workshop held in June of 2007 at Middlebury College. We provide a description of the Gini coefficient and some discussion of how it can be used to promote quantitative literacy skills in mathematics courses. The Gini Coefficient was introduced in 1921 by Italian statistician Corrado Gini as a measure of inequality. It is defined as twice the area between two curves. One, the Lorenz curve for a given population with respect to a given resource, represents the cumulative percentage of the resource as a function of the cumulative percentage of the population that shares that percentage of the resource. The second curve is the line y = x which is the Lorenz curve for a population which shares the resource equally. The Gini coefficient can be interpreted as the percentage of inequality represented in the population with respect to the given resource. We propose that the Gini coefficient can be used to enhance students’ understanding of calculus concepts and provide practice for students in using both calculus and quantitative literacy skills. Our examples are based mainly on distribution of energy resources using publicly available data from the Energy Information Agency of the United States Government. For energy resources within the United States, we find that by household, the Gini coefficient is 0.346, while using the 51 data points represented by the states and Washington D.C., the Gini coefficient is 0.158. When we consider the countries of the world as a population of 210, the Gini coefficient is 0.670. We close with ideas for questions which can be posed to students and discussion of the experiences two other mathematics instructors have had incorporating the Gini coefficient into pre-calculus-level mathematics classes.
Onsager coefficients of a Brownian Carnot cycle
Izumida, Yuki; Okuda, Koji
2010-01-01
We study a Brownian Carnot cycle introduced by T. Schmiedl and U. Seifert [Europhys. Lett. \\textbf{81}, 20003 (2008)] from a viewpoint of the linear irreversible thermodynamics. By considering the entropy production rate of this cycle, we can determine thermodynamic forces and fluxes of the cycle and calculate the Onsager coefficients for general protocols, that is, arbitrary schedules to change the potential confining the Brownian particle. We show that these Onsager coefficients contain the...
Diffusion Coefficients of Fluorinated Surfactants in Water:
Pereira, Luís A.M.; Martins, Luís F. G.; Ascenso, José R.; Morgado, Pedro; Ramalho, João P. P.; Filipe, Eduardo J. M.
2014-01-01
Intradiffusion coefficients of 2,2,2-trifluoroethanol in water have been measured by the pulsed field gradient (PFG)-NMR spin−echo technique as a function of temperature and composition on the dilute alcohol region. The measurements extend the range of compositions already studied in the literature and, for the first time, include the study of the temperature dependence. At the same time, intradiffusion coefficients of 2,2,2-trifluoroethanol, 2,2,3,3,3-pentafluoropropan-1-ol, ...
Investigation of photon attenuation coefficients for marble
The total linear attenuation coefficients μ (cm-1) have been obtained using the XCOM program at photon energies of 1 keV to 1 GeV for six different natural marbles produced in different places in Turkey. The individual contribution of photon interaction processes to the total linear attenuation coefficients for marble has been investigated. The calculated results were also compared with the measurements. The results obtained for marble were also compared with concrete. (note)
Thermal Expansion Coefficients of Thin Crystal Films
无
2005-01-01
The formulas for atomic displacements and Hamiltonian of a thin crystal film in phonon occupation number representation are obtained with the aid of Green's function theory. On the basis of these results, the formulas for thermal expansion coefficients of the thin crystal film are derived with the perturbation theory, and the numerical calculations are carried out. The results show that the thinner films have larger thermal expansion coefficients.
Photon diffusion coefficient in an absorbing medium
Aronson, Raphael; Corngold, Noel
1999-01-01
A number of investigators have recently claimed, based on both analysis from transport theory and transport theory-based Monte Carlo calculations, that the diffusion coefficient for photon migration should be taken to be independent of absorption. We show that these analyses are flawed and that the correct way of extracting diffusion theory from transport theory gives an absorption-dependent diffusion coefficient. Experiments by two different sets of investigators give conflicting results con...
Transport coefficients for inelastic Maxwell mixtures
Garzo, Vicente; Astillero, Antonio
2004-01-01
The Boltzmann equation for inelastic Maxwell models is used to determine the Navier-Stokes transport coefficients of a granular binary mixture in $d$ dimensions. The Chapman-Enskog method is applied to solve the Boltzmann equation for states near the (local) homogeneous cooling state. The mass, heat, and momentum fluxes are obtained to first order in the spatial gradients of the hydrodynamic fields, and the corresponding transport coefficients are identified. There are seven relevant transpor...
Fractal fractal dimensions of deterministic transport coefficients
Klages, R.; Klauss, T.
2003-01-01
If a point particle moves chaotically through a periodic array of scatterers the associated transport coefficients are typically irregular functions under variation of control parameters. For a piecewise linear two-parameter map we analyze the structure of the associated irregular diffusion coefficient and current by numerically computing dimensions from box-counting and from the autocorrelation function of these graphs. We find that both dimensions are fractal for large parameter intervals a...
Decomposition of the Gini coefficient using Stata
Alejandro López Feldman
2009-01-01
The Gini coefficient is widely used to measure inequality in the distribution of income, consumption, and other welfare proxies. Decomposing this measure can help you understand the determinants of inequality. In this presentation, I will use income data from Mexico to illustrate a user-written command, descogini, that implements the Gini decomposition proposed by Lerman and Yitzhaki (1985, Review of Economics and Statistics 67: 151–156). Using this command, the Gini coefficient for total inc...
Modeling Complex System Correlation Using Detrended Cross-Correlation Coefficient
2014-01-01
The understanding of complex systems has become an area of active research for physicists because such systems exhibit interesting dynamical properties such as scale invariance, volatility correlation, heavy tails, and fractality. We here focus on traffic dynamic as an example of a complex system. By applying the detrended cross-correlation coefficient method to traffic time series, we find that the traffic fluctuation time series may exhibit cross-correlation characteristic. Further, we show...
Impact on odorant partition coefficients and flavour perception
Rusu, Manuela
2007-01-01
Foods are complex multi-component systems which are composed of volatile and non-volatile substances. The flavour profile of a food is an important criterion for the selection of our foodstuffs. The main objective of this study was the clarification of the complex relationships of the flavour release as a function of the composition of the food matrix at molecular level. Therefore the influence of matrix effects onto the partition coefficients, odour activity values and sens...
Statistical analyses of local transport coefficients in ohmic ASDEX discharges
Tokamak energy transport is still an unsolved problem. Many theoretical models have been developed, which try to explain the anomalous high energy-transport coefficients. Up to now these models have been applied to global plasma parameters. A comparison of transport coefficients with global confinement time is only conclusive if the transport is dominated by one process across the plasma diameter. This, however, is not the case in most of the Ohmic confinement regimes, where at least three different transport mechanisms play an important role. Sawtooth activity leads to an increase in energy transport in the plasma centre. In the intermediate region turbulent transport is expected. Candidates here are drift waves and resistive fluid turbulences. At the edge, ballooning modes or rippling modes could dominate the transport. For the intermediate region, one can deduce theoretical scaling laws for τE from turbulent theories. Predicted scalings reproduce the experimentally found density dependence of τE in the linear Ohmic confinement regime (LOC) and the saturated regime (SOC), but they do not show the correct dependence on the isotope mass. The relevance of these transport theories can only be tested in comparing them to experimental local transport coefficients. To this purpose we have performed transport calculations on more than a hundred Ohmic ASDEX discharges. By Principal Component Analysis we determine the dimensionless components which dominate the transport coefficients and we compare the results to the predictions of various theories. (orig.)
Experimental Mg IX photo recombination rate coefficient
The rate coefficient for radiative and dielectronic recombination of beryllium-like magnesium ions was measured with high resolution at the Heidelberg heavy-ion storage ring TSR. In the electron-ion collision energy range 0-207 eV resonances due to 2s → 2p (ΔN = 0) and 2s → 3l (ΔN = 1) core excitations were detected. At low energies below 0.15 eV the recombination rate coefficient is dominated by strong 1s2(2s2p 3P)7l resonances with the strongest one occurring at an energy of only 21 meV. These resonances decisively influence the Mg IX recombination rate coefficient in a low temperature plasma. The experimentally derived Mg IX dielectronic recombination rate coefficient (±15% systematical uncertainty) is compared with the recommendation by Mazzotta et al. (1998, AandAS, 133, 403) and the recent calculations by Gu (2003, ApJ, 590, 1131) and by Colgan et al. (2003, AandA, 412, 597). These results deviate from the experimental rate coefficient by 130%, 82% and 25%, respectively, at the temperature where the fractional abundance of Mg IX is expected to peak in a photoionized plasma. At this temperature a theoretical uncertainty in the 1s2(2s2p 3P)7l resonance positions of only 100 meV would translate into an uncertainty of the plasma rate coefficient of almost a factor 3. This finding emphasizes that an accurate theoretical calculation of the Mg IX recombination rate coefficient from first principles is challenging. (authors)
Experimental Mg IX photorecombination rate coefficient
Schippers, S.; Schnell, M.; Brandau, C.; Kieslich, S.; Müller, A.; Wolf, A.
2004-07-01
The rate coefficient for radiative and dielectronic recombination of beryllium-like magnesium ions was measured with high resolution at the Heidelberg heavy-ion storage ring TSR. In the electron-ion collision energy range 0-207 eV resonances due to 2s -> 2p (Δ N = 0) and 2s -> 3l (Δ N=1) core excitations were detected. At low energies below 0.15 eV the recombination rate coefficient is dominated by strong 1s2 (2s 2p 3P) 7l resonances with the strongest one occuring at an energy of only 21 meV. These resonances decisively influence the Mg IX recombination rate coefficient in a low temperature plasma. The experimentally derived Mg IX dielectronic recombination rate coefficient (±15% systematical uncertainty) is compared with the recommendation by Mazzotta et al. (1998, A&AS, 133, 403) and the recent calculations by Gu (2003, ApJ, 590, 1131) and by Colgan et al. (2003, A&A, 412, 597). These results deviate from the experimental rate coefficient by 130%, 82% and 25%, respectively, at the temperature where the fractional abundance of Mg IX is expected to peak in a photoionized plasma. At this temperature a theoretical uncertainty in the 1s2 (2s 2p 3P) 7l resonance positions of only 100 meV would translate into an uncertainty of the plasma rate coefficient of almost a factor 3. This finding emphasizes that an accurate theoretical calculation of the Mg IX recombination rate coefficient from first principles is challenging.
Inverse determination of local heat transfer coefficient
The naphtalene sublimation and transient methods are widely used techniques which are particularly useful in complex flows and solid shapes. Both techniques have been widely used with considerable success but they are not appropriate for high temperatures. An alternative method to obtain the local convective heat transfer coefficient, that does not have any disadvantages noted above, is the inverse procedure. Determination of the space-variable heat transfer coefficient on a complex shape surface requires the solution of the nonlinear inverse heat conduction problem. The distribution of the heat transfer coefficient is calculated from temperature measurements at interior points of the solid and measured fluid temperature. The unknown parameters associated with the solution are selected to achieve the closest agreement in a least squares sense between the computed and measured temperatures using the Levenberg - Marquardt method. The nonlinear least - squares problem is parameterized by assuming the staircase changes of heat transfer coefficient on the boundary or expressing the space variations of the heat transfer coefficient in the functional form. The uncertainties in the estimated components of the heat transfer coefficient or in the estimated parameters are determined for the temperature measurements with known and unknown standard deviations. The determination of the circumferential heat transfer coefficient distribution on the heated tube with two longitudinal fins in cross flow demonstrates the accuracy of the developed method. The actual experimental data were used. Experiments were performed with an array of vertical tubes arranged in staggered pattern. The experimental results reported herein are among the first that show the variation of the local heat transfer coefficients over the circumference of the finned tube. Most data reported previously were acquired for smooth tubes at low temperatures. The main advantage of the method is that it does not
Experimental methodology for obtaining sound absorption coefficients
Carlos A. Macía M
2011-07-01
Full Text Available Objective: the authors propose a new methodology for estimating sound absorption coefficients using genetic algorithms. Methodology: sound waves are generated and conducted along a rectangular silencer. The waves are then attenuated by the absorbing material covering the silencer’s walls. The attenuated sound pressure level is used in a genetic algorithm-based search to find the parameters of the proposed attenuation expressions that include geometric factors, the wavelength and the absorption coefficient. Results: a variety of adjusted mathematical models were found that make it possible to estimate the absorption coefficients based on the characteristics of a rectangular silencer used for measuring the attenuation of the noise that passes through it. Conclusions: this methodology makes it possible to obtain the absorption coefficients of new materials in a cheap and simple manner. Although these coefficients might be slightly different from those obtained through other methodologies, they provide solutions within the engineering accuracy ranges that are used for designing noise control systems.
Experimental Mg IX photorecombination rate coefficient
Schippers, S; Brandau, C; Kieslich, S; Müller, A; Wolf, A
2004-01-01
The rate coefficient for radiative and dielectronic recombination of berylliumlike magnesium ions was measured with high resolution at the Heidelberg heavy-ion storage ring TSR. In the electron-ion collision energy range 0-207 eV resonances due to 2s -> 2p (Delta N = 0) and 2s -> 3l (Delta N=1) core excitations were detected. At low energies below 0.15 eV the recombination rate coefficient is dominated by strong 1s2 (2s 2p 3P) 7l resonances with the strongest one occuring at an energy of only 21 meV. These resonances decisively influence the Mg IX recombination rate coefficient in a low temperature plasma. The experimentally derived Mg IX dielectronic recombination rate coefficient (+-15% systematical uncertainty) is compared with the recommendation by Mazzotta et al. (1998, A&AS, 133, 403) and the recent calculations by Gu (2003, ApJ, 590, 1131) and by Colgan et al. (2003, A&A, 412, 597). These results deviate from the experimental rate coefficient by 130%, 82% and 25%, respectively, at the temperatu...
Ekström, Joakim
2011-01-01
Spearman’s rank correlation coefficient is shown to be a deterministic transformation of the empirical polychoric correlation coefficient. The transformation is a homeomorphism under given marginal probabilities, and has a fixed point at zero. Moreover, the two measures of association for ordinal variables are asymptotically equivalent, in a certain sense. If the ordinal variables arise from discretizations, such as groupings of values into categories, Spearman’s rank correlation coefficient ...
The axial distribution of reactivity coefficients
The purpose of the present work is to investigate the correlation of the axial distributions of the different reactivity coefficients with the neutron flux and the neutron flux squared. Calculations were carried out for the Zion Unit 2 PWR. Reactivity coefficients, forward fluxes and adjoint fluxes were all computed and correlations obtained. The core length was divided into 7 axial regions in order to obtain the effect on reactivity in the reactor as a whole of changing the cross sections in each axial region in turn. The parameters chosen for change were coolant density, coolant temperature and fuel temperature. The results appear to bear out our original hypothesis that the reactivity coefficient profiles have a higher positive correlation with the total flux squared profile than with the linear flux profile. (authors). 5 refs., 2 figs
Improved Diffusion Coefficients for Stellar Plasmas
Brassard, P.; Fontaine, G.
2014-04-01
We are currently working on the fourth generation of our codes for building evolutionary and static models of hot subdwarf and white dwarf stars. One of the improvements of these codes consists in an update of all the microphysics involved in the computations. As part of our efforts, we have taken a look at possible improvements for the diffusion coefficients. Since the publication of the widely used diffusion coefficients of Paquette et al. (1986), the number-crunching power of computers has immensely increased, allowing more accurate computations of the triple collision integrals. We have thus produced new tables of diffusion coefficients with higher accuracy and higher resolution than before, of general use in stellar astrophysics.
Curvature of Indoor Sensor Network: Clustering Coefficient
2009-03-01
Full Text Available We investigate the geometric properties of the communication graph in realistic low-power wireless networks. In particular, we explore the concept of the curvature of a wireless network via the clustering coefficient. Clustering coefficient analysis is a computationally simplified, semilocal approach, which nevertheless captures such a large-scale feature as congestion in the underlying network. The clustering coefficient concept is applied to three cases of indoor sensor networks, under varying thresholds on the link packet reception rate (PRR. A transition from positive curvature (“meshed” network to negative curvature (“core concentric” network is observed by increasing the threshold. Even though this paper deals with network curvature per se, we nevertheless expand on the underlying congestion motivation, propose several new concepts (network inertia and centroid, and finally we argue that greedy routing on a virtual positively curved network achieves load balancing on the physical network.
A drying coefficient for building materials
Scheffler, Gregor Albrecht; Plagge, Rudolf
2009-01-01
The drying experiment is an important element of the hygrothermal characterisation of building materials. Contrary to other moisture transport experiments as the vapour diffusion and the water absorption test, it is until now not possible to derive a simple coefficient for the drying. However, in...... many cases such a coefficient would be highly appreciated, e.g. in interaction of industry and research or for the distinction and selection of suitable building materials throughout design and practise. This article first highlights the importance of drying experiments for hygrothermal...... characterisation of building materials on which the attempt is based to standardize the drying experiment as well as to derive a single number material coefficient. The drying itself is briefly reviewed and existing approaches are discussed. On this basis, possible definitions are evaluated. Finally, a drying...
Understanding correlation coefficients in treaty verification
DeVolpi, A.
1991-11-01
When a pair of images are compared on a point-by-point basis, the linear-correlation coefficient is usually used as a measure of similarity or dissimilarity. This paper evaluates the theoretical underpinnings and limitation of the linear-correlation coefficient, as well as other related statistics, particularly for cases where inherent white noise is present. As a result of the limitations in linear-correlation, an additional step has been derived -- local-sum clustering -- in order to improve recognition of small dissimilarities in a pair images. Results show that three-stage procedure, consisting of first establishing congruence of the two images, than using the linear-correlation coefficient as a test of true negatives, and finally qualifying a true positive by using the cluster (local-sum) method. These algorithmic stages would be especially useful in arms control treaty verification.
FACIAL FEATURE EXTRACTION USING STATISTICAL QUANTITIES OF CURVE COEFFICIENTS
SHREEJA R,
2010-10-01
Full Text Available Face recognition technology involves obtaining the identity of a person by comparing the image captured with the stored images in the database. In today’s world face recognition has relevance in many day to day applications. A large number of organizations are making use of various biometric techniques for applications such are employeesign in, access to secure systems etc. Unlike other biometric techniques it has the advantage that it can be done without the active participation of the person. So it can be extensively used in crime investigation purpose. For identifying faces the preliminary phase is to obtain the features of the faces which are crucial for recognition. In this paper a feature extraction method based on the statistical descriptors of Curve coefficients is proposed. Curvelettransform is a multiscale pyramid with many directions, positions at each length, scale, and needle shaped elements at fine scales. The Curvelet transform is an extension of wavelet originally designed to represent edges and other singularities along curves much more efficiently than traditional wavelet transforms. After curvelet transform, the coefficients of low frequency and high frequency in matrix form is obtained. The former contain the approximation of the face images, and we call them curve faces. The latter contain the detail information. The low frequency coefficients i.e. curve faces, contain most significant information of faces, and are crucial for recognition. But after curvelet transform a large number of coefficients are obtained. Using all these will make our recognition system complex. So the important features that are sufficient for recognition are to be extracted. In this paper a method of extracting the required features from the coefficients obtained after curvelet transform is discussed.
Oxygen atom loss coefficient of carbon nanowalls
Mozetic, Miran, E-mail: miran.mozetic@guest.arnes.si [Jozef Stefan Institute, Jamova cesta 39, 1000 Ljubljana (Slovenia); Vesel, Alenka [Jozef Stefan Institute, Jamova cesta 39, 1000 Ljubljana (Slovenia); Stoica, Silviu Daniel; Vizireanu, Sorin; Dinescu, Gheorghe [National Institute for Laser, Plasma and Radiation Physics, 409 Atomistilo Street, PO Box MG-36, Magurele, Bucharest 077125 (Romania); Zaplotnik, Rok [Jozef Stefan Institute, Jamova cesta 39, 1000 Ljubljana (Slovenia)
2015-04-01
Highlights: • Atomic oxygen loss coefficient on carbon nanowalls (CNWs) was evaluated. • Atomic oxygen loss coefficient of CNW is the largest among any known materials. • Surface atom loss is a major loss mechanism at room temperatures. - Abstract: Extremely high values of atomic oxygen loss coefficient on carbon nanowall (CNW) surface are reported. CNW layers consisting of interconnected individual nanostructures with average length of 1.1 μm, average thickness of 66 nm and surface density of 3 CNW/μm{sup 2} were prepared by plasma jet enhanced chemical-vapor deposition using C{sub 2}H{sub 2}/H{sub 2}/Ar gas mixtures. The samples were characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), transmission electron microscopy (TEM), Raman spectrometry (RS) as well as X-ray photoelectron spectroscopy (XPS). The surface loss coefficient was measured at room temperature in a flowing afterglow at different densities of oxygen atoms supplied from inductively coupled radiofrequency O{sub 2} plasma. The RF generator operated at 13.56 MHz and different nominal powers up to 900 W corresponding to different O-atom density in the afterglow up to 1.3 × 10{sup 21} m{sup −3}. CNW and several different samples of known coefficients for heterogeneous surface recombination of neutral oxygen atoms have been placed separately in the afterglow chamber and the O-atom density in their vicinity was measured with calibrated catalytic probes. Comparison of measured results allowed for determination of the loss coefficient for CNWs and the obtained value of 0.59 ± 0.03 makes this material an extremely effective sink for O-atoms.
Study on the Friction Coefficient in Grinding
无
2002-01-01
The friction between the abrasive grains and workpi ec e is a crutial factor determining the main grinding output. Few studies have bee n carried out investigating the values of the friction coefficient in grinding, due to the difficulty of direct measurement. In this paper, a mathematical model of the friction coefficient in grinding has been established with the aid of a new grinding parameter C ge, which has close relations to wheel wear rate Z s, metal removal rate Z w, specific energy u and gr...
Coefficient of Restitution of Wet Tennis Balls
Eugene Jang; Tony Kim
2014-01-01
The coefficient of restitution of a damp tennis ball is of interest to tennis players. Using a spray bottle, water was added to a tennis ball and the mass of water on the wet ball was determined. The ball was then dropped from a fixed height of 0.86 m. The motion was recorded with a video camera and the bounce height was measured. Using the bounce height and the original height, the coefficient of restitution for that mass of added water was determined. The research found the mass of wa...
Criterions for fixing regulatory seismic acceleration coefficients
Acceleration coeffficients to be taken into account in seismic areas for calculation of structures are defined in national seismic regulations. Joined to the described qualitative requirements, these coefficients represent a balance between precaution costs and avoided damages, both in terms of material repairing costs and damage to human life. Persons in charge of fixing these coefficients must be informed of corresponding quantitative aspects. Data on seismic motions occurrencies and consequences are gathered here and convoluted to mean damage evaluations. Indications on precaution costs are joined, which shows that currently recommended levels of seismic motions are high relatively to financial profitability, and represent in fact an aethical choice about human life value
Bayes estimation of the multiple correlation coefficient
Tiwari, RC
1989-01-01
Let R denote the population multiple correlation coefficient of one variable on the other (m-1), in a m-variate normal —2 distribution. Bayes estimator of R, given only the sample 2 multiple correlation coefficient R, is derived with respect to the squared error loss function and a Beta prior distribution.-2 These results are then related to the Bayes estimates of R /(1-_o R), a parameter considered recently by Muirhead (1985). The ideas are illustrated and the effect of various parameters st...
Super-b4 coefficients in supergravity
For covariantly chiral superfields coupled to background Yang-Mills superfields and defined on a curved superspace background, the superfield analogue of the heat kernel associated with the differential operator appearing in the quadratic part of the action is defined. The super-b4 coefficient in the asymptotic expansion of the kernel is computed using a system of superspace normal coordinates. These coefficients are shown to determine the one-loop trace supermultiplet and the one-loop logarithmic divergence for pure supergravity. (author)
Estimating inbreeding coefficients from NGS data
Vieira, Filipe Garrett; Fumagalli, Matteo; Albrechtsen, Anders;
2013-01-01
Most methods for Next-Generation Sequencing (NGS) data analyses incorporate information regarding allele frequencies using the assumption of Hardy-Weinberg Equilibrium (HWE) as a prior. However, many organisms including domesticated, partially selfing or with asexual life cycles show strong...... deviations from HWE. For such species, and specially for low coverage data, it is necessary to obtain estimates of inbreeding coefficients (F) for each individual beforecalling genotypes. Here, we present two methods for estimating inbreeding coefficients from NGS data based on an Expectation...
ANL results for LMFR reactivity coefficients benchmark
The fast reactor analysis methods developed at ANL were extensively tested in ZPR and ZPPR experiments, applied to EBR-2 and FFTF test reactors. The basic nuclear data library used was ENDF/B-V.2 with the ETOE-2 data processing code and the ENDF/B-VI. Multigroup constants were generated by Monte Carlo code MCNP2-2. Neutron flux calculation were done by DIF3D code applying neutron diffusion theory and finite difference method. The results obtained include basic parameters; fuel and structure regional Doppler coefficients; geometry expansion fuel coefficients; kinetics parameters. In general, agreement between phase 1 and 2 results were excellent
Viscous Coefficients of a Hot Pion Gas
Sourav Sarkar
2013-01-01
Full Text Available The steps essentially involved in the evaluation of transport coefficients in linear response theory using Kubo formulas are to relate the defining retarded correlation function to the corresponding time-ordered one and to evaluate the latter in the conventional perturbation expansion. Here we evaluate the viscosities of a pion gas carrying out both the steps in the real-time formulation. We also obtain the viscous coefficients by solving the relativistic transport equation in the Chapman-Enskog approximation to leading order. An in-medium π π cross-section is used in which spectral modifications are introduced in the propagator of the exchanged ρ .
Shear viscosity coefficient of liquid lanthanides
Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides
A. M. Aibinu
2010-01-01
Full Text Available A new approach for determining the coefficients of a complex-valued autoregressive (CAR and complex-valued autoregressive moving average (CARMA model coefficients using complex-valued neural network (CVNN technique is discussed in this paper. The CAR and complex-valued moving average (CMA coefficients which constitute a CARMA model are computed simultaneously from the adaptive weights and coefficients of the linear activation functions in a two-layered CVNN. The performance of the proposed technique has been evaluated using simulated complex-valued data (CVD with three different types of activation functions. The results show that the proposed method can accurately determine the model coefficients provided that the network is properly trained. Furthermore, application of the developed CVNN-based technique for MRI K-space reconstruction results in images with improve resolution.
Within the frame of a study of ion preferential solvation in hydro-organic media, the author reports some measurements of ionic conductivities of the Na+ ion in mixtures of different proportions of water and THF (tetrahydrofuran), and more specifically the use of a recently developed method of transport number measurement. The author explains the general definition of the transport number, recalls usual measurement methods (Hittorf method, moving boundary method), describes the method principle, the measurement process, reports the assessment of corrective terms in the calculation of the transport number, and presents and comments the obtained results. A second part addresses the influence of activity coefficient gradient on the couple scattering and self-scattering phenomenon: self-scattering measurement with a tracer, theoretical aspects of coupled scattering, experimental results and discussion
Mohammed, Ahmed; Zeleke, Aklilu
2015-01-01
We introduce a class of second-order ordinary differential equations (ODEs) with variable coefficients whose closed-form solutions can be obtained by the same method used to solve ODEs with constant coefficients. General solutions for the homogeneous case are discussed.
Detailed Investigations of Load Coefficients on Grates
Andersen, Thomas Lykke; Rasmussen, Michael R.; Frigaard, Peter
In this report is presented the results of model tests carried out at Dept. of Civil Engineering, aalborg University (AAU) on behalf of DONG Energy A/S and Vattenfall A/S, Denmark. The objective of the tests was to investigate the load coefficient on different grates and a solid plate for designing...
Coefficient of Restitution of a Tennis Ball
Andre Roux; Jennifer Dickerson
2007-01-01
The coefficient of restitution (COR) of a tennis ball was investigated over a range of impact velocities. It was found that the COR of the ball was lower than ATP regulations specify, and that the COR decreased with increasing impact velocity.