Osmotic coefficients of aqueous solutions of four ionic liquids at T = (313.15 and 333.15) K

International Nuclear Information System (INIS)

Gonzalez, Begona; Calvar, Noelia; Dominguez, Angeles; Macedo, Eugenia A.

2008-01-01

Measurements of osmotic coefficients of BmimCl (1-butyl-3-methylimidazolium chloride), HmimCl (1-hexyl-3-methylimidazolium chloride), MmimMeSO 4 (1,3-dimethylimidazolium methylsulfate), and BmimMeSO 4 (1-butyl-3-methylimidazolium methylsulfate) with water at T = (313.15 and 333.15) K are reported in this work. Vapour pressure and activity data of all the studied binary systems are obtained from experimental data. The osmotic coefficients data are correlated using the extended Pitzer model of Archer and the modified NRTL (MNRTL) model and standard deviations obtained with both models are given too. The parameters obtained with the extended Pitzer model of Archer are used to calculate the mean molal activity coefficients

Isopiestic determination of the osmotic coefficients and Pitzer model representation for Li{sub 2}B{sub 4}O{sub 7}(aq) at T=298.15 K

Energy Technology Data Exchange (ETDEWEB)

Zhang Aiyun [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China); Hei Long Jiang Science and Technology College, Ha' erbin (China); Yao Yan [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China)]. E-mail: yanyao@pub.xaonline.com; Li Lijuan [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China); Song Pengsheng [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China)

2005-02-01

Isopiestic molalities and water activities have been measured for aqueous Li{sub 2}B{sub 4}O{sub 7} solutions from (0.0275 to 2.9397) mol.kg{sup -1} at T=298.15 K by isopiestic method, using an improved apparatus. These measurements have extended into the very dilute and the supersaturated molality region. Two types of osmotic coefficients of {phi}{sub S} and {phi}{sub E} were determined. {phi}{sub S} is based on the stoichiometric molalities of the solute Li{sub 2}B{sub 4}O{sub 7}(aq), and {phi}{sub E} is based on equilibrium molalities based on consideration of the equilibrium speciation of H3BO3,B(OH)4-,B3O3(OH)4-,andB4O5(OH)42- in the Li{sub 2}B{sub 4}O{sub 7}(aq) solutions. The stoichiometric equilibrium constants K{sub mi} for the aqueous speciation reactions were estimated. Three types of representations of the osmotic coefficients for the (Li{sub 2}B{sub 4}O{sub 7}+H{sub 2}O) system with the ion-interaction models based on Pitzer's equations of osmotic coefficients with minor modifications were presented: the model (I) for representation of the data of {phi}{sub S} with four parameters based on considering the ion-interactions between two ionic species of Li+andB4O72-, the model (II) for representation of the data of {phi}{sub E} based on considering the equilibrium speciation with 18 parameters, and the model (III) simplified from model (II) with six ion-interaction parameters estimated. The reasonable agreements between the experimental osmotic coefficient data and those calculated using the models above were obtained with the standard deviations of 0.0215, 0.0055, and 0.0150 for the three models, respectively. The thermodynamic osmotic coefficient properties for the complex system containing polymetric boron anions and lithium may be explained by use of the Pitzer ion-interaction model with minor modifications in combination with speciation reaction equilibria.

Re-evaluation of the thermodynamic activity quantities in aqueous alkali metal nitrate solutions at T = 298.15 K

Energy Technology Data Exchange (ETDEWEB)

Partanen, Jaakko I., E-mail: jpartane@lut.f [Laboratory of Physical Chemistry, Department of Chemical Technology, Lappeenranta University of Technology, P.O. Box 20, FIN-53851 Lappeenranta (Finland)

2010-12-15

The Hueckel equation used in this study to correlate the experimental activities of dilute alkali metal nitrate solutions up to a molality of about 1.5 mol . kg{sup -1} contains two parameters being dependent on the electrolyte: B [that is related closely to the ion-size parameter (a*) in the Debye-Hueckel equation] and b{sub 1} (this parameter is the coefficient of the linear term with respect to the molality and this coefficient is related to hydration numbers of the ions of the electrolyte). In more concentrated solutions up to a molality of 7 mol . kg{sup -1}, an extended Hueckel equation was used, and it contains additionally a quadratic term with respect to the molality and the coefficient of this term is parameter b{sub 2}. All parameter values for the Hueckel equations of LiNO{sub 3}, NaNO{sub 3}, and KNO{sub 3} were determined from the isopiestic data measured by Robinson for solutions of these salts against KCl solutions [J. Am. Chem. Soc. 57 (1935) 1165]. In these estimations, the Hueckel parameters determined recently for KCl solutions [J. Chem. Eng. Data 54 (2009) 208] were used. The Hueckel parameters for RbNO{sub 3} and CsNO{sub 3} were determined from the reported osmotic coefficients of Robinson [J. Am. Chem. Soc. 59 (1937) 84]. The resulting parameter values were tested with the vapour pressure and isopiestic data existing in the literature for alkali metal nitrate solutions. These data support well the recommended Hueckel parameters up to a molality of 7.0 mol . kg{sup -1} for LiNO{sub 3} and NaNO{sub 3}, up to 4.5 mol . kg{sup -1} for RbNO{sub 3}, up to 3.5 mol . kg{sup -1} for KNO{sub 3}, and up to 1.4 mol . kg{sup -1} for CsNO{sub 3} solutions. Reliable activity and osmotic coefficients of alkali metal nitrate solutions can, therefore, be calculated by using the new Hueckel equations, and they have been tabulated at rounded molalities. The activity and osmotic coefficients obtained from these equations were compared to the values suggested by

Osmotic and activity coefficients in the binary solutions of 1-butyl-3-methylimidazolium chloride and bromide in methanol or ethanol at T = 298.15 K from isopiestic measurements

International Nuclear Information System (INIS)

Sardroodi, Jaber Jahanbin; Azamat, Jafar; Atabay, Maryam

2011-01-01

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.

Carbohydrates in thermophile metabolism: calculation of the standard molal thermodynamic properties of aqueous pentoses and hexoses at elevated temperatures and pressures

Science.gov (United States)

Amend, Jan P.; Plyasunov, Andrey V.

2001-11-01

Experimental thermodynamic data for aqueous organic compounds can be combined with the revised Helgeson-Kirkham-Flowers (HKF) equations of state to generate parameters that can be used to estimate standard molal properties as functions of temperature and pressure. In this study, we regressed thermodynamic data for aqueous carbohydrates at temperatures up to 393 K reported in the literature to permit the calculation of the apparent standard molal Gibbs free energies and enthalpies of formation (ΔGo and ΔHo, respectively) and the standard molal entropies (S2o), heat capacities (CP,2o), and volumes (V2o) to 423 K and several hundred MPa of aqueous C5 aldoses (ribose, arabinose, xylose, lyxose) and C5 ketoses (ribulose, xylulose) as well as C6 aldoses (glucose, mannose, galactose) and C6 ketoses (fructose, sorbose). Values of ΔGo for these 11 aqueous carbohydrates are given as a function of temperature at the saturated water vapor pressure (PSAT) and at 50 MPa. Values of ΔGo for aqueous glucose are then combined with those of other aqueous organic and inorganic compounds to calculate values of the standard molal Gibbs free energies of 13 fermentation and respiration reactions (ΔGro) known or likely to be carried out by thermophilic microorganisms. Finally, values of the overall Gibbs free energies of these reactions (ΔGr) are calculated at the temperature, pressure, and chemical composition that obtain in the hydrothermal fluids of Vulcano Island, southern Italy, a site that is widely known for its tremendous diversity of organisms able to live at high temperatures. At likely activities of aqueous glucose, it is shown that thermophiles in the hot springs of Vulcano at 373 K and ∼0.1 MPa can gain between 400 and 3000 kJ per mole of glucose fermented or respired.

Determination and modelling of osmotic coefficients and vapour pressures of binary systems 1- and 2-propanol with CnMimNTf2 ionic liquids (n = 2, 3, and 4) at T = 323.15 K

International Nuclear Information System (INIS)

Calvar, Noelia; Gomez, Elena; Dominguez, Angeles; Macedo, Eugenia A.

2011-01-01

Highlights: → Osmotic coefficients of 1- and 2-propanol with C n MimNTf 2 (n = 2, 3, and 4) are determined. → Experimental data were correlated with extended Pitzer model of Archer and MNRTL. → Mean molal activity coefficients and excess Gibbs free energies were calculated. → Effect of the anion is studied comparing these results with literature. - Abstract: The osmotic and activity coefficients and vapour pressures of binary mixtures containing 1-propanol, or 2-propanol and imidazolium-based ionic liquids with bis(trifluoromethylsulfonyl)imide as anion (1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, C 2 MimNTf 2 , 1-methyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide, C 3 MimNTf 2 , and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, C 4 MimNTf 2 ) were determined at T = 323.15 K using the vapour pressure osmometry technique. The experimental osmotic coefficients were correlated using the extended Pitzer model modified by Archer and the MNRTL model, obtaining standard deviations lower than 0.033 and 0.064, respectively. The mean molal activity coefficients and the excess Gibbs free energy for the mixtures studied were calculated from the parameters of the extended Pitzer model modified by Archer. Besides the effect of the alkyl-chain of the cation, the effect of the anion can be assessed comparing the experimental results with those previously obtained for imidazolium ionic liquids with sulphate anions.

Vapour pressures and osmotic coefficients of binary mixtures of 1-ethyl-3-methylimidazolium ethylsulfate and 1-ethyl-3-methylpyridinium ethylsulfate with alcohols at T = 323.15 K

International Nuclear Information System (INIS)

Calvar, Noelia; Gonzalez, Begona; Dominguez, Angeles; Macedo, Eugenia A.

2009-01-01

Osmotic coefficients of binary mixtures containing alcohols (ethanol, 1-propanol, and 2-propanol) and the ionic liquids 1-ethyl-3-methylimidazolium ethylsulfate and 1-ethyl-3-methylpyridinium ethylsulfate were determined at T = 323.15 K. Vapour pressure and activity coefficients of the studied systems were calculated from experimental data. The extended Pitzer model modified by Archer, and the modified NRTL model (MNRTL) were used to correlate the experimental data, obtaining standard deviations lower than 0.012 and 0.031, respectively. The mean molal activity coefficients and the excess Gibbs free energy of the studied binary mixtures were calculated from the parameters obtained with the extended Pitzer model of Archer.

Osmotic coefficients of binary mixtures of four ionic liquids with ethanol or water at T = (313.15 and 333.15) K

International Nuclear Information System (INIS)

Calvar, Noelia; Gonzalez, Begona; Dominguez, Angeles; Macedo, Eugenia A.

2009-01-01

Measurements of osmotic coefficients of BmimCl (1-butyl-3-methylimidazolium chloride) and HmimCl (1-hexyl-3-methylimidazolium chloride) with ethanol and EmimEtSO 4 (1-ethyl-3-methylimidazolium ethylsulfate) and EmpyEtSO 4 (1-ethyl-3-methylpyridinium ethylsulfate) with water at T = (313.15 and 333.15) K are reported in this work. Vapour pressure and activity results of the studied binary systems are obtained from experimental measurements. The results for the osmotic coefficients are correlated using the extended Pitzer model modified by Archer and the modified NRTL (MNRTL) model. The standard deviations obtained with both models are also given. The parameters obtained with the extended Pitzer model of Archer are used to calculate the mean molal activity coefficients

Isopiestic studies of aqueous solutions at elevated temperatures

International Nuclear Information System (INIS)

Holmes, H.F.; Mesmer, R.E.

1981-01-01

Isopiestic measurements have been made on SrCl 2 (aq) and BaCl 2 (aq) over the temperature range 382.96 to 473.61 K with NaCl(aq) as the reference solution for the calculation of osmotic coefficients. The molalities corresponded to NaCl(aq) molalities ranging from 0.6 to 6.5 mol kg -1 . An ion-interaction model was fitted to the osmotic coefficients of SrCl 2 (aq) and BaCl 2 (aq) with a standard deviation of fit (in the osmotic coefficient) ranging from 0.0007 to 0.0048. Parameters derived from the fit were used to calculate the activity coefficients. The osmotic and activity coefficients decrease with increasing temperature and become less dependent on molality. Previous isopiestic results between 318 and 394 K agree with the present study. Activity coefficients from electrochemical measurements between 283.15 and 343.15 K are not consistent with the isopiestic results. (author)

Isopiestic Investigation of the Osmotic and Activity Coefficients of {yMgCl2 + (1 - y)MgSO4}(aq) and the Osmotic Coefficients of Na2SO4.MgSO4(aq) at 298.15 K

Energy Technology Data Exchange (ETDEWEB)

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

2007-06-06

Isopiestic vapor pressure measurements were made for {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) solutions with MgCl{sub 2} ionic strength fractions of y = 0, 0.1997, 0.3989, 0.5992, 0.8008, and (1) at the temperature 298.15 K, using KCl(aq) as the reference standard. These measurements for the mixtures cover the ionic strength range I = 0.9794 to 9.4318 mol {center_dot} kg{sup -1}. In addition, isopiestic measurements were made with NaCl(aq) as reference standard for mixtures of {l_brace}xNa{sub 2}SO{sub 4} + (1-x)MgSO{sub 4}{r_brace}(aq) with the molality fraction x = 0.50000 that correspond to solutions of the evaporite mineral bloedite (astrakanite), Na{sub 2}Mg(SO{sub 4}){sub 2} {center_dot} 4H{sub 2}O(cr). The total molalities, m{sub T} = m(Na{sub 2}SO{sub 4}) + m(MgSO{sub 4}), range from m{sub T} = 1.4479 to 4.4312 mol {center_dot} kg{sup -1} (I = 5.0677 to 15.509 mol {center_dot} kg{sup -1}), where the uppermost concentration is the highest oversaturation molality that could be achieved by isothermal evaporation of the solvent at 298.15 K. The parameters of an extended ion-interaction (Pitzer) model for MgCl2(aq) at 298.15 K, which were required for an analysis of the {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) mixture results, were evaluated up to I = 12.025 mol {center_dot} kg{sup -1} from published isopiestic data together with the six new osmotic coefficients obtained in this study. Osmotic coefficients of {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) solutions from the present study, along with critically-assessed values from previous studies, were used to evaluate the mixing parameters of the extended ion-interaction model.

Osmotic coefficients of water for thorium nitrate solutions at 25, 37, and 50oC

International Nuclear Information System (INIS)

Lemire, R.J.; Sagert, N.H.; Lau, D.W.P.

1983-01-01

Vapor pressure osmometry was used to measure osmotic coefficients of water for thorium nitrate solutions at 25, 37, and 50 o C and at molalities up to 0.2 mol·kg -1 . The data were fitted to three- and four-parameter equations containing limiting-law terms for a 4:1 electrolyte. The variation of the osmotic coefficients as a function of temperature was found to be small. The results are compared to published values for the osmotic coefficients. (author)

Osmotic coefficients and apparent molar volumes of 1-hexyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid in alcohols

International Nuclear Information System (INIS)

González, Emilio J.; Calvar, Noelia; Macedo, Eugénia A.

2014-01-01

Highlights: • Physical and osmotic properties of [HMim][TfO] in alcohols are reported. • Apparent molar properties and osmotic coefficients were obtained. • Apparent molar volumes were fitted using a Redlich–Meyer type equation. • The osmotic coefficients were modeled with the Extended Pitzer and the MNRTL models. -- Abstract: In this work, density for the binary mixtures of 1-hexyl-3-methylimidazolium trifluoromethanesulfonate in alcohols (1-propanol, or 2-propanol, or 1-butanol, or 2-butanol, or 1-pentanol) was measured at T = 323.15 K and atmospheric pressure. From this property, the corresponding apparent molar volumes were calculated and fitted to a Redlich–Meyer type equation. For these mixtures, the osmotic and activity coefficients, and vapor pressures of these binary systems were also determined at the same temperature using the vapor pressure osmometry technique. The experimental osmotic coefficients were modeled by the Extended Pitzer model of Archer. The parameters obtained in this correlation were used to calculate the mean molal activity coefficients and the excess Gibbs free energy for the studied mixtures

Apparent and partial molal heat capacities of aqueous rare earth nitrate solutions at 250C

International Nuclear Information System (INIS)

Spedding, F.H.; Baker, J.L.; Walters, J.P.

1979-01-01

Specific heats of aqueous solutions of the trinitrates of La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu were measured from 0.1 m to saturation at 25 0 C. Apparent molal heat capacities, phi/sub cp/, were calculated for these solutions, and empirical polynomial equations were obtained which expressed phi/sub cp/ as a function of m/sup 1/2/ for each salt. The partial molal heat capacities of the solvent, anti C 1 /sub p/, and solute, anti C 2 /sub p/, were calculated from these equations. Unlike chloride and perchlorate data reported earlier, values of anti C 1 /sub p/ for nitrate solutions across the rare earth series did not show a two series effect. Instead, anti C 1 /sub p/ values at lower concentrations (0.5 and 1.0 m) appear correlated with reported first formation constants for rare earth-nitrate complexes. 31 references, 9 figures, 2 tables

Activity coefficients of LiCl in (PEG 4000 + water) at T = (288.15, 298.15, and 308.15) K

International Nuclear Information System (INIS)

Morales, Jaime W.; Galleguillos, Hector R.; Graber, Teofilo A.; Hernandez-Luis, Felipe

2010-01-01

The electromotive force of the cell containing two ion-selective electrodes (ISE), Na-ISE|LiCl(m),PEG4000(w),H 2 O(1-w)|Cl-ISE has been measured at temperatures of (288.15, 298.15, and 308.15) K as a function of the mass fraction of PEG 4000 (w) in the mixture. w was varied between 0 and 0.25 in 0.05-unit steps and the molality of the electrolyte (m) was between c.a. (0.03 and 5.8) mol . kg -1 . The values of the standard electromotive force, E 0 , were determined using routine methods of extrapolation, together with extended Debye-Hueckel and Pitzer equations. The results obtained produced good internal consistency for all the temperatures studied. Once E 0 was determined, the mean ionic activity coefficients for LiCl, the Gibbs free energy of transfer from the water to (PEG 4000 + water), and the primary LiCl hydration number were calculated.

Activity coefficients of LiCl in (PEG 4000 + water) at T = (288.15, 298.15, and 308.15) K

Energy Technology Data Exchange (ETDEWEB)

Morales, Jaime W.; Galleguillos, Hector R.; Graber, Teofilo A. [Centro de Investigacion Cientifico y Tecnologico para la Mineria, Departamento de Ingenieria Quimica, Universidad de Antofagasta (Chile); Hernandez-Luis, Felipe, E-mail: ffhelu@ull.e [Departamento de Quimica Fisica, Universidad de La Laguna, Tenerife (Spain)

2010-10-15

The electromotive force of the cell containing two ion-selective electrodes (ISE), Na-ISE|LiCl(m),PEG4000(w),H{sub 2}O(1-w)|Cl-ISE has been measured at temperatures of (288.15, 298.15, and 308.15) K as a function of the mass fraction of PEG 4000 (w) in the mixture. w was varied between 0 and 0.25 in 0.05-unit steps and the molality of the electrolyte (m) was between c.a. (0.03 and 5.8) mol . kg{sup -1}. The values of the standard electromotive force, E{sup 0}, were determined using routine methods of extrapolation, together with extended Debye-Hueckel and Pitzer equations. The results obtained produced good internal consistency for all the temperatures studied. Once E{sup 0} was determined, the mean ionic activity coefficients for LiCl, the Gibbs free energy of transfer from the water to (PEG 4000 + water), and the primary LiCl hydration number were calculated.

Isopiestic studies of aqueous solutions at elevated temperatures

International Nuclear Information System (INIS)

Holmes, H.F.; Mesmer, R.E.

1981-01-01

Isopiestic measurements have been made for LiCl(aq) and CsCl(aq) over the temperature range 382.96 to 473.61 K. NcCl(aq) served as the reference electrolyte for the calculation of osmotic coefficients and the molalities ranged from about 0.6 to 6 mol kg -1 , for NaCl(aq). An ion-interaction model gave an excellent fit to the experimental osmotic coefficients with a standard error of fit ranging from 0.0004 to 0.0016 in the osmotic coefficient. Parameters obtained from the fit were used to calculate the activity coefficients. The osmotic and activity coefficients both decreased with increasing temperature over this temperature range. LiCl(aq) is somewhat unusual among the alkali-metal chlorides in that the osmotic (and activity) coefficient is much more dependent on molality at the higher molalities and there is no maximum between 273.15 and 373.15 K in the osmotic coefficient as a function of temperature. For both LiCl(aq) and CsCl(aq) there is an excellent correlation between the isopiestic results and the vapor pressures of Lindsay and Liu. Existing electrochemical results between 283.15 and 343.15 K are consistent with the calculated activity coefficients for CsCl(aq). (author)

Vapor pressures and isopiestic molalities of concentrated CaCl2(aq), CaBr2(aq), and NaCl(aq) to T = 523 K

International Nuclear Information System (INIS)

Gruszkiewicz, Miroslaw S.; Simonson, John M.

2005-01-01

The Oak Ridge National Laboratory high-temperature isopiestic apparatus was outfitted with precise pressure gauges to allow for direct vapor pressure measurements. Vapor pressures over concentrated solutions of CaCl 2 (aq), and CaBr 2 (aq) were measured at temperatures between (380.15 and 523.15) K in the range of water activities between 0.2 and 0.85. Isopiestic molalities were used to determine osmotic coefficients at the conditions where NaCl reference standard solutions remained undersaturated. The main goal of this work was to improve the accuracy of isopiestic comparisons based on the calcium chloride reference standard. Osmotic coefficients for CaCl 2 (aq) and CaBr 2 (aq) calculated from both isopiestic and direct vapor pressure results were combined with the literature data and used to build general thermodynamic models based on a variant of extended Pitzer ion-interaction equations and valid at the saturation pressure of water. While these empirical models approach the accuracy of the experimental data in a wider range of concentrations and temperatures than any previously published equations, considerable amounts of accurate data and a substantial effort are required in order to obtain a satisfactory representation using power series-based virial equations. The effect of experimental uncertainties on the accuracy of the direct vapor pressure results is discussed, including in particular the error caused by the presence in the apparatus of a small amount of CO 2 . The substantial decrease of the solubility product of CaCO 3 in concentrated chloride solutions at temperatures above 423 K is a serious defect of calcium chloride as a water activity reference standard

Vapor pressures and isopiestic molalities of concentrated CaCl{sub 2}(aq), CaBr{sub 2}(aq), and NaCl(aq) to T = 523 K

Energy Technology Data Exchange (ETDEWEB)

Gruszkiewicz, Miroslaw S. [Oak Ridge National Laboratory, Chemical Sciences Division, P.O. Box 2008, Building 4500S MS-6110, Oak Ridge, TN 37831-6110 (United States)]. E-mail: gruszkiewicz@ornl.gov; Simonson, John M. [Oak Ridge National Laboratory, Chemical Sciences Division, P.O. Box 2008, Building 4500S MS-6110, Oak Ridge, TN 37831-6110 (United States)]. E-mail: simonsonjm@ornl.gov

2005-09-15

The Oak Ridge National Laboratory high-temperature isopiestic apparatus was outfitted with precise pressure gauges to allow for direct vapor pressure measurements. Vapor pressures over concentrated solutions of CaCl{sub 2}(aq), and CaBr{sub 2}(aq) were measured at temperatures between (380.15 and 523.15) K in the range of water activities between 0.2 and 0.85. Isopiestic molalities were used to determine osmotic coefficients at the conditions where NaCl reference standard solutions remained undersaturated. The main goal of this work was to improve the accuracy of isopiestic comparisons based on the calcium chloride reference standard. Osmotic coefficients for CaCl{sub 2}(aq) and CaBr{sub 2}(aq) calculated from both isopiestic and direct vapor pressure results were combined with the literature data and used to build general thermodynamic models based on a variant of extended Pitzer ion-interaction equations and valid at the saturation pressure of water. While these empirical models approach the accuracy of the experimental data in a wider range of concentrations and temperatures than any previously published equations, considerable amounts of accurate data and a substantial effort are required in order to obtain a satisfactory representation using power series-based virial equations. The effect of experimental uncertainties on the accuracy of the direct vapor pressure results is discussed, including in particular the error caused by the presence in the apparatus of a small amount of CO{sub 2}. The substantial decrease of the solubility product of CaCO{sub 3} in concentrated chloride solutions at temperatures above 423 K is a serious defect of calcium chloride as a water activity reference standard.

Experimental and theoretical studies of thermodynamics of lithium halide solutions - ethanol mixtures

International Nuclear Information System (INIS)

Nasehzadeh, Asadollah; Noroozian, Ebrahim; Omrani, Hengameh

2004-01-01

The vapor pressures of lithium halide solutions in ethanol have been determined in the range of concentration from (0.01 to 2.0) mol · kg -1 at 298.15 K. The activity of solvent was obtained directly and the osmotic coefficients of solutions were then calculated. An accurate reference osmotic coefficient (phi 0 ) was obtained in a more diluted solution at a reference molality, m 0 (=10 -3 kg · mol -1 ). The ionic activity coefficient, the excess, and the change in partial molal free energy of solutions were calculated by using Gibbs-Duhem equation. The values of osmotic coefficient that obtained in this work were fitted to MSA-NRTL and Pitzer's models and the values of characteristic adjustable parameters were calculated. It is shown that the goodness and the overall quality of the fit for both models are excellent

Investigation of the vapor pressure p of zinc bromide or zinc chloride solutions with methanol by static method

International Nuclear Information System (INIS)

Safarov, Javid T.

2006-01-01

Vapor pressures p of ZnBr 2 + CH 3 OH and ZnCl 2 + CH 3 OH solutions at T (298.15 to 323.15) K were measured, activity of solvent a s and osmotic φ coefficients have been evaluated. The experiments were carried out for the ZnBr 2 + CH 3 OH solutions in the molality range m = (0.19972 to 11.05142) mol . kg -1 and for the ZnCl 2 + CH 3 OH solutions in the molality range m (0.42094 to 8.25534) mol . kg -1 . The Antoine equation for the empirical description of the experimental vapor pressure results and the Pitzer-Mayorga model with inclusion of ionic strength dependence of the third virial coefficient for the description of calculated osmotic coefficients were used. The parameters of Pitzer-Mayorga model were used for evaluation of activity coefficients

Temperature, pressure, and electrochemical constraints on protein speciation: Group additivity calculation of the standard molal thermodynamic properties of ionized unfolded proteins

Directory of Open Access Journals (Sweden)

J. M. Dick

2006-01-01

Full Text Available Thermodynamic calculations can be used to quantify environmental constraints on the speciation of proteins, such as the pH and temperature dependence of ionization state, and the relative chemical stabilities of proteins in different biogeochemical settings. These calculations depend in part on values of the standard molal Gibbs energies of proteins and their ionization reactions as a function of temperature and pressure. Because these values are not generally available, we calculated values of the standard molal thermodynamic properties at 25°C and 1 bar as well as the revised Helgeson-Kirkham-Flowers equations of state parameters of neutral and charged zwitterionic reference model compounds including aqueous amino acids, polypeptides, and unfolded proteins. The experimental calorimetric and volumetric data for these species taken from the literature were combined with group additivity algorithms to calculate the properties and parameters of neutral and ionized sidechain and backbone groups in unfolded proteins. The resulting set of group contributions enables the calculation of the standard molal Gibbs energy, enthalpy, entropy, isobaric heat capacity, volume, and isothermal compressibility of unfolded proteins in a range of proton ionization states to temperatures and pressures exceeding 100°C and 1000 bar. This approach provides a useful frame of reference for thermodynamic studies of protein folding and complexation reactions. It can also be used to assign provisional values of the net charge and Gibbs energy of ionized proteins as a function of temperature and pH. Using these values, an Eh-pH diagram for a reaction representing the speciation of extracellular proteins from Pyrococcus furiosus and Bacillus subtilis was generated. The predicted predominance limits of these proteins correspond with the different electrochemical conditions of hydrothermal vents and soils. More comprehensive calculations of this kind may reveal pervasive

Study of Physical Properties for Sodium acetate with Water and Water - Acetone mixtures at Different Temperatures

Directory of Open Access Journals (Sweden)

Ahmed Mohammed Abbas

2017-02-01

Full Text Available In this study binary and ternary solutions are prepared by using the sodium acetate concentrations (0.1, 0.125, 0.2, 0.25, 0.4, 0.5, 0.8, 1 M in water and acetone –water mixtures .The important parameters such as apparent molal volume, the partial molal volume transfer,  apparent  molal compressibility, free energy of activation of viscous flow and thermodynamic activation parameter (enthalpy and entropy determined of sodium acetate in water , 20%, 40% ,60% and 80% V/V acetone –water mixtures at 298.15K, 303.15K, and 308.15K from density and viscosity measurements espectively. The limiting apparent molal volumes and experimental slopes were derived from the Masson equation, have been interpreted in terms of solute–solvent and solute–solute interactions  respectively. The viscosity data were analyzed using theJones–Dole equation and the derived parameter B - coefficient has also been interpreted in terms of solute–solvent interactions in the solutions.

Experimental and theoretical studies of thermodynamics of lithium halide solutions - ethanol mixtures

Energy Technology Data Exchange (ETDEWEB)

Nasehzadeh, Asadollah E-mail: nasehzadeh@mail.uk.ac.ir; Noroozian, Ebrahim; Omrani, Hengameh

2004-03-01

The vapor pressures of lithium halide solutions in ethanol have been determined in the range of concentration from (0.01 to 2.0) mol {center_dot} kg{sup -1} at 298.15 K. The activity of solvent was obtained directly and the osmotic coefficients of solutions were then calculated. An accurate reference osmotic coefficient (phi{sup 0}) was obtained in a more diluted solution at a reference molality, m{sup 0} (=10{sup -3} kg {center_dot} mol{sup -1}). The ionic activity coefficient, the excess, and the change in partial molal free energy of solutions were calculated by using Gibbs-Duhem equation. The values of osmotic coefficient that obtained in this work were fitted to MSA-NRTL and Pitzer's models and the values of characteristic adjustable parameters were calculated. It is shown that the goodness and the overall quality of the fit for both models are excellent.

Activity coefficients of electrons and holes in semiconductors

International Nuclear Information System (INIS)

Orazem, M.E.; Newman, J.

1984-01-01

Dilute-solution transport equations with constant activity coefficients are commonly used to model semiconductors. These equations are consistent with a Boltzmann distribution and are invalid in regions where the species concentration is close to the respective site concentration. A more rigorous treatment of transport in a semiconductor requires activity coefficients which are functions of concentration. Expressions are presented for activity coefficients of electrons and holes in semiconductors for which conduction- and valence-band energy levels are given by the respective bandedge energy levels. These activity coefficients are functions of concentration and are thermodynamically consistent. The use of activity coefficients in macroscopic transport relationships allows a description of electron transport in a manner consistent with the Fermi-Dirac distribution

Spectrophotometric Determination of the CuSO4 Soret Coefficient of a CuSO4-H2O Binary Solutions System

Directory of Open Access Journals (Sweden)

Ijang Rohman

2010-06-01

Full Text Available A spectrophotometric technique for the determination of the CuSO4 soret coefficient of a CuSO4-water binary solutions system is described. A short column of solutions is placed between horizontal metal plates that are held at different temperatures. The subsequent changes in composition due to thermal diffusion are followed by monitoring changes of transmittance near the end of the solutions column. In water, CuSO4 diffuses to the warm compartment of column. The soret coefficient of CuSO4 0.0254 molal in water agrees with the appropriate theory, i.e. 17.60x10-3 °C-1 on the average.

Volumetric and viscometric behaviour of soya bean and gram ...

African Journals Online (AJOL)

STORAGESEVER

2008-06-17

Jun 17, 2008 ... Key words: Density, Apparent molal volume, viscosity B coefficient, ... naturally occurring proteins in aqueous solution are of ... structural interactions useful for biological activities due to ..... MTX > Gp > SBp sequence of ρ0 values for binary ...... the Osmotic Second Virial Coefficient Related to Protein.

Investigation of the vapor pressure p of zinc bromide or zinc chloride solutions with methanol by static method

Energy Technology Data Exchange (ETDEWEB)

Safarov, Javid T. [Heat and Refrigeration Techniques, Azerbaijan Technical University, H. Javid Avn. 25, AZ1073 Baku (Azerbaijan)]. E-mail: javids@azdata.net

2006-03-15

Vapor pressures p of ZnBr{sub 2} + CH{sub 3}OH and ZnCl{sub 2} + CH{sub 3}OH solutions at T (298.15 to 323.15) K were measured, activity of solvent a {sub s} and osmotic {phi} coefficients have been evaluated. The experiments were carried out for the ZnBr{sub 2} + CH{sub 3}OH solutions in the molality range m = (0.19972 to 11.05142) mol . kg{sup -1} and for the ZnCl{sub 2} + CH{sub 3}OH solutions in the molality range m (0.42094 to 8.25534) mol . kg{sup -1}. The Antoine equation for the empirical description of the experimental vapor pressure results and the Pitzer-Mayorga model with inclusion of ionic strength dependence of the third virial coefficient for the description of calculated osmotic coefficients were used. The parameters of Pitzer-Mayorga model were used for evaluation of activity coefficients.

Thermodynamic properties of (LiCl + N,N-dimethylacetamide) and (LiBr + N,N-dimethylacetamide) at temperatures from (323.15 to 423.15) K

International Nuclear Information System (INIS)

Nasirzadeh, Karamat; Neueder, Roland; Kunz, Werner

2005-01-01

Precise vapor pressure data for LiCl and LiBr solutions in N,N-dimethylacetamide are given for T = (323.15 to 423.15) K. The molality ranges covered in this study are about m = (0.073 to 1.89) mol . kg -1 for lithium chloride and m = (0.06 to 1.75) mol . kg -1 for lithium bromide. Osmotic coefficients are calculated by taking into account the second virial coefficient of N,N-dimethylacetamide. The parameters of the extended Pitzer-ion interaction model of Archer, of the MSA-NRTL model and of the chemical model of Barthel are evaluated. These models accurately reproduce the experimental osmotic coefficients within different concentration ranges. The parameters of the Pitzer-ion interaction model of Archer are used to calculate the mean molal activity coefficients and excess Gibbs free energies. The non-ideal behaviors of these systems are discussed in terms of the model parameters

Comparison of activity coefficient models for electrolyte systems

DEFF Research Database (Denmark)

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...

Thermodynamic properties of (LiCl + N,N-dimethylacetamide) and (LiBr + N,N-dimethylacetamide) at temperatures from (323.15 to 423.15) K

Energy Technology Data Exchange (ETDEWEB)

Nasirzadeh, Karamat [Institut fuer Physikalische and Theoretische Chemie, Universitaet Regensburg, D-93040 Regensburg (Germany) and Department of Chemistry, Azarbaijan University of Tarbiat Moallem, Tabriz (Iran, Islamic Republic of)]. E-mail: Karamat.Nasirzadeh@chemie.uni-regensburg.de; Neueder, Roland [Institut fuer Physikalische and Theoretische Chemie, Universitaet Regensburg, D-93040 Regensburg (Germany); Kunz, Werner [Institut fuer Physikalische and Theoretische Chemie, Universitaet Regensburg, D-93040 Regensburg (Germany)

2005-04-15

Precise vapor pressure data for LiCl and LiBr solutions in N,N-dimethylacetamide are given for T = (323.15 to 423.15) K. The molality ranges covered in this study are about m = (0.073 to 1.89) mol . kg{sup -1} for lithium chloride and m = (0.06 to 1.75) mol . kg{sup -1} for lithium bromide. Osmotic coefficients are calculated by taking into account the second virial coefficient of N,N-dimethylacetamide. The parameters of the extended Pitzer-ion interaction model of Archer, of the MSA-NRTL model and of the chemical model of Barthel are evaluated. These models accurately reproduce the experimental osmotic coefficients within different concentration ranges. The parameters of the Pitzer-ion interaction model of Archer are used to calculate the mean molal activity coefficients and excess Gibbs free energies. The non-ideal behaviors of these systems are discussed in terms of the model parameters.

Activity coefficients from molecular simulations using the OPAS method

Science.gov (United States)

Kohns, Maximilian; Horsch, Martin; Hasse, Hans

2017-10-01

A method for determining activity coefficients by molecular dynamics simulations is presented. It is an extension of the OPAS (osmotic pressure for the activity of the solvent) method in previous work for studying the solvent activity in electrolyte solutions. That method is extended here to study activities of all components in mixtures of molecular species. As an example, activity coefficients in liquid mixtures of water and methanol are calculated for 298.15 K and 323.15 K at 1 bar using molecular models from the literature. These dense and strongly interacting mixtures pose a significant challenge to existing methods for determining activity coefficients by molecular simulation. It is shown that the new method yields accurate results for the activity coefficients which are in agreement with results obtained with a thermodynamic integration technique. As the partial molar volumes are needed in the proposed method, the molar excess volume of the system water + methanol is also investigated.

Activity coefficients of solutes in binary solvents

International Nuclear Information System (INIS)

Gokcen, N.A.

1982-01-01

The activity coefficients in dilute ternary systems are discussed in detail by using the Margules equations. Analyses of some relevant data at high temperatures show that the sparingly dissolved solutes in binary solvents follow complex behavior even when the binary solvents are very nearly ideal. It is shown that the activity data on the solute or the binary system cannot permit computation of the remaining activities except for the regular solutions. It is also shown that a fourth-order equation is usually adequate in expressing the activity coefficient of a solute in binary solvents at high temperatures. When the activity data for a binary solvent are difficult to obtain in a certain range of composition, the activity data for a sparingly dissolved solute can be used to supplement determination of the binary activities

Activity coefficient of aqueous sodium bicarbonate

Energy Technology Data Exchange (ETDEWEB)

Pitzer, Kenneth S. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Peiper, J. Christopher [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

1980-09-01

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

Plutonium (IV) complexation by nitrate in acid solutions of ionic strengths from 2 to 19 molal

International Nuclear Information System (INIS)

Berg, J.M.; Veirs, D.K.; Vaughn, R.B.; Cisneros, M.A.; Smith, C.A.

1997-01-01

Titrations of Pu(IV) with HNO 3 in a series of aqueous HClO 4 solutions ranging in ionic strength from 2 to 19 molal were followed using absorption spectrophotometry. The Pu 5f-5f spectra in the visible and near IR range change with complex formation. At each ionic strength, a series of spectra were obtained by varying nitrate concentration. Each series was deconvoluted into spectra f Pu 4+ (aq), Pu(NO 3 ) 3+ and Pu(NO 3 ) 2 2+ complexes, and simultaneously their formation constants were determined. When corrected for the incomplete dissociation of nitric acid, the ionic strength dependence of each formation constant can be described by two parameters, β 0 and Δ var-epsilon using the formulae of specific ion interaction theory. The difficulties with extending this analysis to higher nitrate coordination numbers are discussed

Overview of models allowing calculation of activity coefficients

Energy Technology Data Exchange (ETDEWEB)

Jaussaud, C.; Sorel, C

2004-07-01

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

Modification of van La ar activity coefficient model

International Nuclear Information System (INIS)

Vakili-Nezhaad, G. R.; Modarress, H.; Mansoori, G. A.

2001-01-01

Based on statistical and mechanical arguments, the original van La ar activity coefficient model has been improved by reasonable assumptions. This modifications has been done by replacing the van der Waals equation of state with the Redlich-K wong equation of state in the formulation of van La ar with consistent mixing rules for the energy and volume parameters of this equation of state (a mix , b mix ). Other equations of state, such as the Soave modification of the Redlich-K wong equation of state, P eng-Robinson and Mohsen-Nia, Modarress and Mansoori equations of state, have been introduced in the formulation of van La ar for the activity coefficients of the components present in the binary liquid mixtures, and their effects on the accuracy of the resultant activity coefficient models have been examined. The results of these revised models have been compared with the experimental data and it was found that the Redlich-K wong equation of state with the van der Waals mixing rules for the volume and energy parameters of this equation, is the best choice among these equations of state. In addition, it can improve the original van La ar activity coefficient model and, therefore a better agreement with the experimental data is obtained

Vapor pressure of heat transfer fluids of absorption refrigeration machines and heat pumps: Binary solutions of lithium nitrate with methanol

International Nuclear Information System (INIS)

Safarov, Javid T.

2005-01-01

Vapor pressure p of LiNO 3 + CH 3 OH solutions at T = (298.15 to 323.15) K was reported, osmotic φ and activity coefficients γ; and activity of solvent a s have been evaluated. The experiments were carried out in molality range m = (0.18032 to 5.2369) mol . kg -1 . The Antoine equation was used for the empiric description of experimental vapor pressure results. The Pitzer-Mayorga model with inclusion of Archer's ionic strength dependence of the third virial coefficient was used for the description of calculated osmotic coefficients. The parameters of Archer extended Pitzer model were used for evaluation of activity coefficients

Effect of ionic liquids, 1-butyl-3-methyl imidazolium bromide and 1-hexyl-3-methyl imidazolium bromide on the vapour – Liquid equilibria of the aqueous D-fructose solutions at 298.15 K and atmospheric pressure using isopiestic method

International Nuclear Information System (INIS)

Zafarani-Moattar, Mohammed Taghi; Shekaari, Hemayat; Mazaher Haji Agha, Elnaz

2017-01-01

Highlights: • VLE data for aqueous fructose + [BMIm]Br or [HMIm]Br systems were measured. • Performances of different local composition models were tested in fitting VLE data. • Molal activity coefficients were calculated. • The results were discussed on basis of water, IL and sugar interactions. - Abstract: In this study, water activity measurements have been carried out by the isopiestic method for the systems (D-fructose + 1-butyl-3-methyl imidazolium bromide + H 2 O) and (D-fructose + 1-hexyl-3-methyl imidazolium bromide + H 2 O) at 298.15 K and atmospheric pressure. Vapour pressures and osmotic coefficients of the solutions have been determined from the experimental measured water activity results. The experimental water activity values were satisfactorily correlated with segment-based local composition models of the Wilson, NRTL, modified NRTL, NRF-NRTL and UNIQUAC. Then, using the parameters obtained from these models, the unsymmetrical molal activity coefficients of the D-fructose and ionic liquids in the binary and D-fructose in ternary aqueous solutions have been calculated. Furthermore, the activity coefficients of D-fructose in binary and ternary solutions were used to calculate the Gibbs energy of transfer for D-fructose from water to aqueous ionic liquid solutions. An application of McMillan-Mayer theory of solutions through virial expansion of transfer Gibbs energy was made to get pair and triplet interaction parameters and salting constant values. From the sign and magnitude of these parameters and salting constants and also from the magnitude of activity coefficients some information about solute-solute and solute-solvent interactions are obtained.

Isopiestic determination of the osmotic coefficient and vapour pressure of N-R-4-(N,N-dimethylamino)pyridinium tetrafluoroborate (R = C4H9, C5H11, C6H13) in the ethanol solution at T = 298.15 K

International Nuclear Information System (INIS)

Sardroodi, Jaber Jahanbin; Atabay, Maryam; Azamat, Jafar

2012-01-01

Highlights: ► The osmotic coefficients of the solutions of ionic liquid in ethanol have been measured. ► Measured osmotic coefficients were correlated using Pitzer, e-NRTL and NRF models and polynomial equation. ► Vapour pressures were evaluated from the correlated osmotic coefficients. - Abstract: Osmotic coefficients of the solutions of room temperature ionic liquid N-R-4-(N,N-dimethylamino)pyridinium tetrafluoroborate (R = C 4 H 9 , C 5 H 11 , C 6 H 13 ) in ethanol have been measured at T = 298.15 K by the isopiestic method. The experimental osmotic coefficients have been correlated using the ion interaction model of Pitzer, electrolyte non-random two liquid (e-NRTL) model of Chen, non-random factor (NRF) and a fourth-order polynomial in terms of molality. The vapour pressures of the solutions studied have been evaluated from the osmotic coefficients.

Activity risk coefficients for living generations

International Nuclear Information System (INIS)

Raicevic, J.; Merkle, M.; Ninkovic, M. M.

1993-01-01

This paper deals with the new concept of the Activity risk coefficients, ARCs, which are in Probabilistic risk assessment PRA computer codes used for the calculation of the stochastic effects due to low dose exposures. As an example, ARC expressions for the Cloudshine is derived. (author)

Distributing Correlation Coefficients of Linear Structure-Activity/Property Models

Directory of Open Access Journals (Sweden)

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.

Study of vapour pressure of lithium nitrate solutions in ethanol

Energy Technology Data Exchange (ETDEWEB)

Verevkin, Sergey [Abteilung Physikalische Chemie, Institut fuer Chemie, Universitaet Rostock, Hermannstrasse, 14, D-18055 Rostock (Germany); Safarov, Javid [Heat and Refrigeration Techniques, Azerbaijan Technical University, H. Javid Avn. 25, AZ1073 Baku (Azerbaijan)]. E-mail: javids@azdata.net; Bich, Eckard [Abteilung Physikalische Chemie, Institut fuer Chemie, Universitaet Rostock, Hermannstrasse, 14, D-18055 Rostock (Germany); Hassel, Egon [Lehrstuhl fuer Technische Thermodynamik, Fakultaet Maschinenbau und Schiffstechnik, Universitaet Rostock, Albert-Einstein-Str. 2, D-18059 Rostock (Germany); Heintz, Andreas [Abteilung Physikalische Chemie, Institut fuer Chemie, Universitaet Rostock, Hermannstrasse, 14, D-18055 Rostock (Germany)

2006-05-15

Vapour pressure p of (LiNO{sub 3} + C{sub 2}H{sub 5}OH) solutions at T = (298.15 to 323.15) K were measured, osmotic, activity coefficients ({phi}, {gamma}) and activity of solvent a {sub s} have been evaluated. The experiments were carried out in the molality range m = (0.19125 to 2.21552) mol . kg{sup -1}. The Antoine equation was used for the empirical description of the experimental vapour pressure results and the (Pitzer + Mayorga) model with inclusion of Archer's ionic strength dependence of the third virial coefficient for the calculated osmotic coefficients were used. The parameters of the Archer for the extended Pitzer model was used for the evaluation of activity coefficients.

Vapor pressure of heat transfer fluids of absorption refrigeration machines and heat pumps: Binary solutions of lithium nitrate with methanol

Energy Technology Data Exchange (ETDEWEB)

Safarov, Javid T. [Heat and Refrigeration Techniques, Azerbaijan Technical University, Huseyn Javid Avn. 25, AZ1073 Baku (Azerbaijan)]. E-mail: javids@azdata.net

2005-12-15

Vapor pressure p of LiNO{sub 3} + CH{sub 3}OH solutions at T = (298.15 to 323.15) K was reported, osmotic {phi} and activity coefficients {gamma}; and activity of solvent a {sub s} have been evaluated. The experiments were carried out in molality range m = (0.18032 to 5.2369) mol . kg{sup -1}. The Antoine equation was used for the empiric description of experimental vapor pressure results. The Pitzer-Mayorga model with inclusion of Archer's ionic strength dependence of the third virial coefficient was used for the description of calculated osmotic coefficients. The parameters of Archer extended Pitzer model were used for evaluation of activity coefficients.

Thermodynamic behavior of binary mixtures CnMpyNTf2 ionic liquids with primary and secondary alcohols

International Nuclear Information System (INIS)

Calvar, N.; Gómez, E.; Domínguez, Á.; Macedo, E.A.

2012-01-01

Highlights: ► Osmotic coefficients of alcohols with C n MpyNTf 2 (n = 2, 3, 4) are determined. ► Experimental data were correlated with Extended Pitzer model of Archer and MNRTL. ► Mean molal activity coefficients and excess Gibbs free energies were calculated. ► The results have been interpreted in terms of interactions. - Abstract: In this paper, the osmotic and activity coefficients and vapor pressures of the binary mixtures containing the ionic liquids 1-ethyl-3-methylpyridinium bis(trifluoromethylsulfonyl)imide, C 2 MpyNTf 2 , and 1-methyl-3-propylpyridinium bis(trifluoromethylsulfonyl)imide, C 3 MpyNTf 2 , with 1-propanol, or 2-propanol and the ionic liquid 1-butyl-3-methylpyridinium bis(trifluoromethylsulfonyl)imide, C 4 MpyNTf 2 , with 1-propanol or 2-propanol or 1-butanol or 2-butanol were determined at T = 323.15 K using the vapor pressure osmometry technique. The influence of the structure of the alcohol and of the ionic liquid on both coefficients and vapor pressures is discussed and a comparison with literature data on binary mixtures containing ionic liquids with different cations and anion is also performed. Besides, the results have been interpreted in terms of solute–solvent and ion–ion interactions. The experimental osmotic coefficients were correlated using the Extended Pitzer model of Archer and the Modified Non-Random Two Liquids model obtaining standard deviations lower than 0.059 and 0.102 respectively, and the mean molal activity coefficients and the excess Gibbs free energy for the studied mixtures were calculated.

Anomalous behavior of the diffusion coefficient in thin active films

International Nuclear Information System (INIS)

Basu, Abhik; Joanny, Jean-Francois; Prost, Jacques; Jülicher, Frank

2012-01-01

Inspired by recent experiments in cell biology, we elucidate the visco-elastic properties of an active gel by studying the dynamics of a small tracer particle inside it. In a stochastic hydrodynamic approach for an active gel of finite thickness L, we calculate the mean square displacement of a particle. These particle displacements are governed by fluctuations in the velocity field. We characterize the short-time behavior when the gel is a solid as well as the limit of long times when the gel becomes a fluid and the particle shows simple diffusion. Active stresses together with local polar order give rise to velocity fluctuations that lead to characteristic behaviors of the diffusion coefficient that differ fundamentally from those found in a passive system: the diffusion coefficient can depend on system size and diverges as L approaches an instability threshold. Furthermore, the diffusion coefficient becomes independent of the particle size in this case. (paper)

Solution properties and taste behavior of lactose monohydrate in aqueous ascorbic acid solutions at different temperatures: Volumetric and rheological approach.

Science.gov (United States)

Sarkar, Abhijit; Sinha, Biswajit

2016-11-15

The densities and viscosities of lactose monohydrate in aqueous ascorbic acid solutions with several molal concentrations m=(0.00-0.08)molkg(-1) of ascorbic acid were determined at T=(298.15-318.15)K and pressure p=101kPa. Using experimental data apparent molar volume (ϕV), standard partial molar volume (ϕV(0)), the slope (SV(∗)), apparent specific volumes (ϕVsp), standard isobaric partial molar expansibility (ϕE(0)) and its temperature dependence [Formula: see text] the viscosity B-coefficient and solvation number (Sn) were determined. Viscosity B-coefficients were further employed to obtain the free energies of activation of viscous flow per mole of the solvents (Δμ1(0≠)) and of the solute (Δμ2(0≠)). Effects of molality, solute structure and temperature and taste behavior were analyzed in terms of solute-solute and solute-solvent interactions; results revealed that the solutions are characterized predominantly by solute-solvent interactions and lactose monohydrate behaves as a long-range structure maker. Copyright © 2016 Elsevier Ltd. All rights reserved.

Component activities in the system thorium nitrate-nitric acid-water at 25oC

International Nuclear Information System (INIS)

Lemire, R.J.; Brown, C.P.

1982-01-01

The equilibrium composition of the vapor above thorium nitrate-nitric acid-water mixtures has been studied as a function of the concentrations of thorium nitrate and nitric acid using a transpiration technique. At 25 o C, the thorium nitrate concentrations m T ranged from 0.1 to 2.5 molal and the nitric acid concentrations m N from 0.3 to 25 molal. The vapor pressure of the nitric acid was found to increase with increasing thorium nitrate concentration for a constant molality of nitric acid in aqueous solution. At constant m T , the nitric acid vapor pressure was particularly enhanced at low nitric acid concentrations. The water vapor pressures decreased regularly with increasing concentrations of both nitric acid and thorium nitrate. The experimental data were fitted to Scatchard's ion-component model, and to empirical multiparameter functions. From the fitting parameters, and available literature data for the nitric acid-water and thorium nitrate-water systems at 25 o C, expressions were calculated for the variation of water and thorium nitrate activities, as functions of the nitric acid and thorium nitrate concentrations, using the Gibbs-Duhem equation. Calculated values for the thorium nitrate activities were strongly dependent on the form of the function originally used to fit the vapor pressure data. (author)

Frictional coefficient depending on active friction radius with BPV ...

African Journals Online (AJOL)

Frictional coefficient depending on active friction radius with BPV and BTV in automobile disc braking system. ... International Journal of Engineering, Science and Technology. Journal Home · ABOUT ... AJOL African Journals Online. HOW TO ...

WATER ACTIVITY DATA ASSESSMENT TO BE USED IN HANFORD WASTE SOLUBILITY CALCULATIONS

Energy Technology Data Exchange (ETDEWEB)

DISSELKAMP RS

2011-01-06

The purpose of this report is to present and assess water activity versus ionic strength for six solutes:sodium nitrate, sodium nitrite, sodium chloride, sodium carbonate, sodium sulfate, and potassium nitrate. Water activity is given versus molality (e.g., ionic strength) and temperature. Water activity is used to estimate Hanford crystal hydrate solubility present in the waste.

WATER ACTIVITY DATA ASSESSMENT TO BE USED IN HANFORD WASTE SOLUBILITY CALCULATIONS

International Nuclear Information System (INIS)

Disselkamp, R.S.

2011-01-01

The purpose of this report is to present and assess water activity versus ionic strength for six solutes:sodium nitrate, sodium nitrite, sodium chloride, sodium carbonate, sodium sulfate, and potassium nitrate. Water activity is given versus molality (e.g., ionic strength) and temperature. Water activity is used to estimate Hanford crystal hydrate solubility present in the waste.

Effect of flow rate on the adsorption coefficient of radioactive krypton on activated carbon

International Nuclear Information System (INIS)

Sun, L.S.C.; Underhill, D.W.

1981-01-01

For some time, there have been questions relative to the effect of carrier gas velocity on the adsorption coefficient for radioactive noble gases on activated charcoal. Resolution of these questions is particularly important in terms of developing standard procedures for determining such coefficients under laboratory conditions. Studies at the Harvard Air Cleaning Laboratory appear to confirm that the adsorption coefficient for radioactive krypton on activated charcoal is independent of the velocity of the carrier gas

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

Directory of Open Access Journals (Sweden)

Devin W McBride

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

Apparent molal volumes of HMT and TATD in aqueous solutions around the temperature of maximum density of water

International Nuclear Information System (INIS)

Clavijo Penagos, J.A.; Blanco, L.H.

2012-01-01

Highlights: ►V φ for HMT and TATD in aqueous solutions around the temperature of maximum density of water are reported. ► V φ is linear in m form m = 0.025 for all the aqueous solutions investigated. ► Variation of V ¯ 2 ∞ with T obeys a second grade polynomial trend. ► The solutes are classified as structure breakers according to Hepler’s criterion. - Abstract: Apparent molal volumes V φ have been determined from density measurements for several aqueous solutions of 1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane (HMT) and 1,3,6,8-tetraazatricyclo[4.4.1.1(3,8)]dodecane (TATD) at T = (275.15, 275.65, 276.15, 276.65, 277.15, 277.65 and 278.15) K as function of composition. The infinite dilution partial molar volumes of solutes in aqueous solution are evaluated through extrapolation. Interactions of the solutes with water are discussed in terms of the effect of the temperature on the volumetric properties and the structure of the solutes. The results are interpreted in terms of water structure-breaking or structure forming character of the solutes.

Enthalpic pairwise self-association of L-carnitine in aqueous solutions of some alkali halides at T = 298.15 K

International Nuclear Information System (INIS)

Wang, Hua-Qin; Cheng, Wei-Na; Zhu, Li-Yuan; Hu, Xin-Gen

2016-01-01

Highlights: • Dilution enthalpies of L-carnitine in aqueous alkali halide solutions by ITC. • The second virial coefficients of enthalpy (h_2) have been calculated. • The values of h_2 increase with increasing molalities of aqueous salt solutions. • The signs of h_2 turn from negative in pure water to positive in salt solutions. • The trends is ascribed to the salt effects on pairwise self-associations. - Abstract: Knowledge of the influence of ions of various nature on intermolecular hydrophilic and hydrophobic interactions in solutions is required in many research fields. In this paper, dilution enthalpies of zwitterion L-carnitine in aqueous NaCl, KCl and NaBr solutions of various molalities (b = 0 to 3.0 mol · kg"−"1) have been determined respectively at T = (298.15 ± 0.01) K and p = (0.100 ± 0.005) MPa by isothermal titration calorimetry (ITC). In light of the MacMillan–Mayer theory, the 2nd virial enthalpic coefficients (h_2) have been calculated. The h_2 coefficients increase gradually with increasing molality (b) of the three aqueous alkali halides solutions, from small negative values in pure water to relatively larger positive values in solution. The trends of h_2 coefficients are ascribed to the salt effects on the balance between hydrophilic and hydrophobic interactions in pairwise self-associations. It is considered that the size of cations and anions exert influences on h_2 coefficients through their surface charge densities and hydration (or dehydration) abilities.

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

Science.gov (United States)

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

2013-08-09

Head-space gas chromatography (HS-GC) is an applicable method to perform vapor-liquid equilibrium measurements and determine activity coefficients. However, the reproducibility of the data may be conditioned by the experimental procedure concerning to the automated pressure-balanced system. The study developed in this work shows that a minimum volume of liquid in the vial is necessary to ensure the reliability of the activity coefficients since it may become a parameter that influences the magnitude of the peak areas: the helium introduced during the pressurization step may produce significant variations of the results when too small volume of liquid is selected. The minimum volume required should thus be evaluated prior to obtain experimentally the concentration in the vapor phase and the activity coefficients. In this work, the mixture acetonitrile-toluene is taken as example, requiring a sample volume of more than 5mL (about more than 25% of the vial volume). The vapor-liquid equilibrium and activity coefficients of mixtures at different concentrations (0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9 molar fraction) and four temperatures (35, 45, 55 and 70°C) have been determined. Relative standard deviations (RSD) lower than 5% have been obtained, indicating the good reproducibility of the method when a sample volume larger than 5mL is used. Finally, a general procedure to measure activity coefficients by means of pressure-balanced head-space gas chromatography is proposed. Copyright © 2013 Elsevier B.V. All rights reserved.

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

Energy Technology Data Exchange (ETDEWEB)

Rard, Joseph A. [Lawrence Livermore National Laboratory (LLNL); Clegg, Simon L. [University of East Anglia, Norwich, United Kingdom; Palmer, Donald [ORNL

2007-01-01

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 m{sup 0}(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}.

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-10-15

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

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

Science.gov (United States)

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

2017-10-19

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

THERMODYNAMICS OF ELECTROLYTES. X. ENTHALPY AND THE EFFECT OF TEMPERATURE ON THE ACTIVITY COEFFICIENTS.

Energy Technology Data Exchange (ETDEWEB)

Silvester, Leonard F.; Pitzer, Kenneth S.

1977-11-01

Heat of dilution and of solution data are fitted to the form of equation corresponding to that used successfully for activity and osmotic coefficients over a wide range of concentration. The resulting parameters give the change with temperature of the activity and osmotic coefficients. Results are reported for 84 electrolytes of 1-1, 2-1, 3-1, and 2-2 valence types.

Thermodynamics of proton binding and weak (Cl−, Na+ and K+) species formation, and activity coefficients of 1,2-dimethyl-3-hydroxypyridin-4-one (deferiprone)

International Nuclear Information System (INIS)

Bretti, Clemente; Cigala, Rosalia Maria; Crea, Francesco; Lando, Gabriele; Sammartano, Silvio

2014-01-01

Graphical abstract: Trend of the deferiprone protonation constant (log K 1 H ) vs. ionic strength (in the molal concentration scale) in NaCl (□), KCl (Δ) and (CH 3 ) 4 NCl (○), at T = 298.15 K. - Highlights: • Thermodynamics, solubility and distribution of deferiprone in NaCl, KCl and (CH 3 ) 4 NCl. • 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 H 2 defCl. - 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 (CH 3 ) 4 NCl 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 (CH 3 ) 4 NCl 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 logK 1 H =10.088 and logK 2 H =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

Development of thermodynamic databases for geochemical calculations

Energy Technology Data Exchange (ETDEWEB)

Arthur, R.C. [Monitor Scientific, L.L.C., Denver, Colorado (United States); Sasamoto, Hiroshi; Shibata, Masahiro; Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan); Neyama, Atsushi [Computer Software Development Corp., Tokyo (Japan)

1999-09-01

Two thermodynamic databases for geochemical calculations supporting research and development on geological disposal concepts for high level radioactive waste are described in this report. One, SPRONS.JNC, is compatible with thermodynamic relations comprising the SUPCRT model and software, which permits calculation of the standard molal and partial molal thermodynamic properties of minerals, gases, aqueous species and reactions from 1 to 5000 bars and 0 to 1000degC. This database includes standard molal Gibbs free energies and enthalpies of formation, standard molal entropies and volumes, and Maier-Kelly heat capacity coefficients at the reference pressure (1 bar) and temperature (25degC) for 195 minerals and 16 gases. It also includes standard partial molal Gibbs free energies and enthalpies of formation, standard partial molal entropies, and Helgeson, Kirkham and Flowers (HKF) equation-of-state coefficients at the reference pressure and temperature for 1147 inorganic and organic aqueous ions and complexes. SPRONS.JNC extends similar databases described elsewhere by incorporating new and revised data published in the peer-reviewed literature since 1991. The other database, PHREEQE.JNC, is compatible with the PHREEQE series of geochemical modeling codes. It includes equilibrium constants at 25degC and l bar for mineral-dissolution, gas-solubility, aqueous-association and oxidation-reduction reactions. Reaction enthalpies, or coefficients in an empirical log K(T) function, are also included in this database, which permits calculation of equilibrium constants between 0 and 100degC at 1 bar. All equilibrium constants, reaction enthalpies, and log K(T) coefficients in PHREEQE.JNC are calculated using SUPCRT and SPRONS.JNC, which ensures that these two databases are mutually consistent. They are also internally consistent insofar as all the data are compatible with basic thermodynamic definitions and functional relations in the SUPCRT model, and because primary

Development of thermodynamic databases for geochemical calculations

International Nuclear Information System (INIS)

Arthur, R.C.; Sasamoto, Hiroshi; Shibata, Masahiro; Yui, Mikazu; Neyama, Atsushi

1999-09-01

Two thermodynamic databases for geochemical calculations supporting research and development on geological disposal concepts for high level radioactive waste are described in this report. One, SPRONS.JNC, is compatible with thermodynamic relations comprising the SUPCRT model and software, which permits calculation of the standard molal and partial molal thermodynamic properties of minerals, gases, aqueous species and reactions from 1 to 5000 bars and 0 to 1000degC. This database includes standard molal Gibbs free energies and enthalpies of formation, standard molal entropies and volumes, and Maier-Kelly heat capacity coefficients at the reference pressure (1 bar) and temperature (25degC) for 195 minerals and 16 gases. It also includes standard partial molal Gibbs free energies and enthalpies of formation, standard partial molal entropies, and Helgeson, Kirkham and Flowers (HKF) equation-of-state coefficients at the reference pressure and temperature for 1147 inorganic and organic aqueous ions and complexes. SPRONS.JNC extends similar databases described elsewhere by incorporating new and revised data published in the peer-reviewed literature since 1991. The other database, PHREEQE.JNC, is compatible with the PHREEQE series of geochemical modeling codes. It includes equilibrium constants at 25degC and l bar for mineral-dissolution, gas-solubility, aqueous-association and oxidation-reduction reactions. Reaction enthalpies, or coefficients in an empirical log K(T) function, are also included in this database, which permits calculation of equilibrium constants between 0 and 100degC at 1 bar. All equilibrium constants, reaction enthalpies, and log K(T) coefficients in PHREEQE.JNC are calculated using SUPCRT and SPRONS.JNC, which ensures that these two databases are mutually consistent. They are also internally consistent insofar as all the data are compatible with basic thermodynamic definitions and functional relations in the SUPCRT model, and because primary

The possibility of determining the activity coefficients of individual ions from acid-base titration data

Science.gov (United States)

Jano, I.; Hardcastle, J. E.

1998-07-01

A method is described for obtaining the activity coefficients of individual ions from experimental titration data. For this purpose, a general polyprotic acid-base-titration-curve equation is derived. The equation allows obtaining the dissociation equilibrium constants of the acid and the ratio of the activity coefficient of each ion to the activity coefficient of the undissociated acid directly from the titration data. Results obtained are compared with coefficients calculated using Debye-Hückel equation. A general equation relating the ionic strength to the pH of the titration medium is also established. Une méthode pour l'obtention des coefficients d'activité des ions individuels à partir des données expérimentales de titrage est établie. À ce but, une équation générale est dérivée pour représenter la courbe de titrage d'un acide avec une base. Cette équation permet d'obtenir les constants d'équilibre de dissociation de l'acide et le rapport de coefficient d'activité de chaque ion au coefficient d'activité de l'acide non-dissocié à partir des données de titrage. Les résultats ainsi obtenus sont comparés avec les coefficients calculés à l'aide de l'équation de Debye-Hückel. Une équation liant la force ionique au pH du milieu est établie aussi.

Negative Correlation between the Diffusion Coefficient and Transcriptional Activity of the Glucocorticoid Receptor.

Science.gov (United States)

Mikuni, Shintaro; Yamamoto, Johtaro; Horio, Takashi; Kinjo, Masataka

2017-08-25

The glucocorticoid receptor (GR) is a transcription factor, which interacts with DNA and other cofactors to regulate gene transcription. Binding to other partners in the cell nucleus alters the diffusion properties of GR. Raster image correlation spectroscopy (RICS) was applied to quantitatively characterize the diffusion properties of EGFP labeled human GR (EGFP-hGR) and its mutants in the cell nucleus. RICS is an image correlation technique that evaluates the spatial distribution of the diffusion coefficient as a diffusion map. Interestingly, we observed that the averaged diffusion coefficient of EGFP-hGR strongly and negatively correlated with its transcriptional activities in comparison to that of EGFP-hGR wild type and mutants with various transcriptional activities. This result suggests that the decreasing of the diffusion coefficient of hGR was reflected in the high-affinity binding to DNA. Moreover, the hyper-phosphorylation of hGR can enhance the transcriptional activity by reduction of the interaction between the hGR and the nuclear corepressors.

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

Science.gov (United States)

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

2013-10-01

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

Semi-analytical Model for Estimating Absorption Coefficients of Optically Active Constituents in Coastal Waters

Science.gov (United States)

Wang, D.; Cui, Y.

2015-12-01

The objectives of this paper are to validate the applicability of a multi-band quasi-analytical algorithm (QAA) in retrieval absorption coefficients of optically active constituents in turbid coastal waters, and to further improve the model using a proposed semi-analytical model (SAA). The ap(531) and ag(531) semi-analytically derived using SAA model are quite different from the retrievals procedures of QAA model that ap(531) and ag(531) are semi-analytically derived from the empirical retrievals results of a(531) and a(551). The two models are calibrated and evaluated against datasets taken from 19 independent cruises in West Florida Shelf in 1999-2003, provided by SeaBASS. The results indicate that the SAA model produces a superior performance to QAA model in absorption retrieval. Using of the SAA model in retrieving absorption coefficients of optically active constituents from West Florida Shelf decreases the random uncertainty of estimation by >23.05% from the QAA model. This study demonstrates the potential of the SAA model in absorption coefficients of optically active constituents estimating even in turbid coastal waters. Keywords: Remote sensing; Coastal Water; Absorption Coefficient; Semi-analytical Model

Thermodynamics of the amalgam cells {l_brace}Cs-amalgam|CsX (m)|AgX|Ag{r_brace} (X=Cl, Br, I) and primary medium effects in (methanol+water) (acetonitrile+water), and (1,4-dioxane+water) solvent mixtures

Energy Technology Data Exchange (ETDEWEB)

Falciola, Luigi [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy)]. E-mail: luigi.falciola@unimi.it; Longoni, Giorgio [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy); Mussini, Patrizia R. [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy)]. E-mail: patrizia.mussini@unimi.it; Mussini, Torquato [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, I-20133 Milan (Italy)]. E-mail: torquato.mussini@unimi.it

2006-06-15

The potential difference E of the amalgam cell {l_brace}Cs{sub x}Hg{sub 1-x}|CsX (m)|AgX|Ag{r_brace} (X=Cl, Br, I) has been measured as a function of the mole fraction x{sub Cs} of Cs metal in amalgams and of the molality m of CsX in (methanol+water) (acetonitrile+water), and (1,4-dioxane+water) solvent mixtures containing up to 0.75 mass fraction of the organic component, at the temperature 298.15K. The respective standard molal potential differences E{sub m}{sup o} have been determined together with the relevant activity coefficients {gamma}{sub +}/- as functions of the CsX molality. The found E{sub m}{sup o} values show a parabolic decrease with increasing proportion of the organic component in the solvent mixture. Analysis of the relevant primary medium effects upon CsX shows that the CsX transfer from the standard state in water to the standard state in the (aqueous+organic) mixture is always unfavoured, and the acetonitrile is the least unfavoured co-solvent studied. Analysis of the primary medium effect upon CsI in terms of Feakins and French's theory leads to a primary hydration number close to zero, which is consistent with the results of supplementary EXAFS experiments on Cs{sup +} and I{sup -} in (acetonitrile+water) solvent mixtures.

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

Science.gov (United States)

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

1983-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2011-08-15

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

Estimation of saturation activities for activation experiments in CHARM and CSBF using Fluence Conversion Coefficients

CERN Document Server

Guerin, Helene Chloe; Iliopoulou, Elpida; CERN. Geneva. HSE Department

2017-01-01

As summer student at CERN, I have been working in the Radiation Protection group for 10 weeks. I worked with the \\textsc{Fluka} Monte Carlo simulation code, using Fluence Conversion Coefficients method to perform simulations to estimate the saturation activities for activation experiments in the \\textsc{CSBF} and the \\textsc{Charm} facility in the East Experimental Area. The provided results will be used to plan a Monte Carlo benchmark in the \\textsc{CSBF} during a beam period at the end of August 2017.

Correlation and prediction of osmotic coefficient and water activity of aqueous electrolyte solutions by a two-ionic parameter model

International Nuclear Information System (INIS)

Pazuki, G.R.

2005-01-01

In this study, osmotic coefficients and water activities in aqueous solutions have been modeled using a new approach based on the Pitzer model. This model contains two physically significant ionic parameters regarding ionic solvation and the closest distance of approach between ions in a solution. The proposed model was evaluated by estimating the osmotic coefficients of nine electrolytes in aqueous solutions. The obtained results showed that the model is suitable for predicting the osmotic coefficients in aqueous electrolyte solutions. Using adjustable parameters, which have been calculated from regression between the experimental osmotic coefficient and the results of this model, the water activity coefficients of aqueous solutions were calculated. The average absolute relative deviations of the osmotic coefficients between the experimental data and the calculated results were in agreement

Volumetric properties of glucose in aqueous HCI solutions at temperatures from 278.15 to 318.15 K

Institute of Scientific and Technical Information of China (English)

ZHUO Kelei; ZHANG Qiufen; XUAN Xiaopeng; ZHANG Hucheng; WANG Jianji

2007-01-01

Densities have been measured for Glucose+HC1 +Water at 10-degree intervals from 278.15 to 318.15 K.The apparent molar volumes (Vφ,G) and standard partial molar volumes (V0φ,G) for Glucose in aqueous solution of 0.2,0.4,0.7,1.1,1.6,2.1 mol.kg-1 HCI have been calculated as well as volumetric interaction parameters (VEG) for Glucose-HC1 in water and standard partial molar expansion coefficients ((e)V0φ,G/(e)T)p.Results show that (1) the apparent molar volume for Glucose in aqueous HC1 solutions increases lineally with increasing molality of Glucose and HC1; (2) V0φ,Gfor Glucose in aqueous HC1 solutions increases lineally with increasing molality of HC1; (3) the volumetric interaction parameters for Glucose-HC1 pair in water are small positive and vary slightly with temperature; (4) the relation between V0φ,G and temperature exists as V0φ,G =α0+α1(T-273.15 K)2/3;(5)values of((e)V0φ,G/(e)T)p are positive and increase as temperatures rise,and at given temperatures decrease slightly with increasing molalities of HC1,indicating that the hydration of glucose decreases with increasing temperature and molality of HCI.These phenomena are interpreted successfully by the structure interaction model.

Methodology for using prompt gamma activation analysis to measure the binary diffusion coefficient of a gas in a porous medium

International Nuclear Information System (INIS)

Rios Perez, Carlos A.; Biegalski, Steve R.; Deinert, Mark R.

2012-01-01

Highlights: ► Prompt gamma activation analysis is used to study gas diffusion in a porous system. ► Diffusion coefficients are determined using prompt gamma activation analysis. ► Predictions concentrations fit experimental measurements with an R 2 of 0.98. - Abstract: Diffusion plays a critical role in determining the rate at which gases migrate through porous systems. Accurate estimates of diffusion coefficients are essential if gas transport is to be accurately modeled and better techniques are needed that can be used to measure these coefficients non-invasively. Here we present a novel method for using prompt gamma activation analysis to determine the binary diffusion coefficients of a gas in a porous system. Argon diffusion experiments were conducted in a 1 m long, 10 cm diameter, horizontal column packed with a SiO 2 sand. The temporal variation of argon concentration within the system was measured using prompt gamma activation analysis. The binary diffusion coefficient was obtained by comparing the experimental data with the predictions from a numerical model in which the diffusion coefficient was varied until the sum of square errors between experiment and model data was minimized. Predictions of argon concentration using the optimal diffusivity fit experimental measurements with an R 2 of 0.983.

Acoustic, volumetric and osmotic properties of binary mixtures containing the ionic liquid 1-butyl-3-methylimidazolium dicyanamide mixed with primary and secondary alcohols

International Nuclear Information System (INIS)

Calvar, Noelia; González, Emilio J.; Domínguez, Ángeles; Macedo, Eugénia A.

2012-01-01

Highlights: ► Physical and osmotic properties of binary mixtures {alcohol + [BMim][dca]} were measured. ► From experimental data, apparent molar properties and osmotic coefficients were calculated. ► The apparent properties were fitted using a Redlich–Meyer type equation. ► The osmotic coefficients were correlated using the Extended Pitzer and the MNRTL models. - Abstract: In this paper, densities and speeds of sound for five binary systems {alcohol + 1-butyl-3-methylimidazolium dicyanamide} were measured from T = (293.15 to 323.15) K and atmospheric pressure. From these experimental data, apparent molar volume and apparent molar isentropic compression have been calculated and fitted to a Redlich–Meyer type equation. This fit was also used to calculate the apparent molar volume and apparent molar isentropic compression at infinite dilution for the studied binary mixtures. Moreover, the osmotic and activity coefficients and vapor pressures of these binary mixtures were also determined at T = 323.15 K using the vapor pressure osmometry technique. The experimental osmotic coefficients were correlated using the Extended Pitzer model of Archer. The mean molal activity coefficients and the excess Gibbs free energy for the studied mixtures were calculated from the parameters obtained in the correlation.

revue bibliographique des représentations analytiques de coefficients d'activité ioniques moyens dans les solutions binaires électrolytiques Bibliographic Review of Analytic Equations of Mean Lonic Activity Coefficients in Electrolytic Binary Solutions

Directory of Open Access Journals (Sweden)

Cruz J. -L.

2006-11-01

Full Text Available Le calcul de certaines propriétés à l'équilibre, de systèmes électrolytiques, nécessite la connaissance des coefficients d'activité en phase liquide des constituants de ces systèmes. L'estimation du coefficient d'activité ionique moyen de l'électrolyte permet, pour des systèmes binaires, de calculer ces coefficients d'activité. Dans cette revue bibliographique sont présentées les principales expressions analytiques, de coefficients d'activité ioniques moyens, fournies par la littérature. II est possible de classer ces expressions en plusieurs grandes catégories en fonction des modèles dont elles dérivent. Des critères de choix, de l'une ou l'autre de ces équations, sont proposés suivant le type de système électrolytique et le domaine de concentration étudiés. Liquid-phase activity coefficients must be known in order to calculate various equilibrium properties of electrolytic systems. For binary systems, these coefficients can be calculated by estimating the mean ionic activity coefficient of the electrolyte. This bibliographic review describes the principal analytic equations for mean ionic activity coefficients found in the literature. These equations can be classified in several major categories according to the theoretical model from which they are derived. Some criteria are proposed for choosing one or another of these equations on the basis of the type of electrolytic system and the concentration range studied.

Prediction of activity coefficients at infinite dilution for organic solutes in ionic liquids by artificial neural network

Energy Technology Data Exchange (ETDEWEB)

Nami, Faezeh [Department of Chemistry, Shahid Beheshti University, G.C., Evin-Tehran 1983963113 (Iran, Islamic Republic of); Deyhimi, Farzad, E-mail: f-deyhimi@sbu.ac.i [Department of Chemistry, Shahid Beheshti University, G.C., Evin-Tehran 1983963113 (Iran, Islamic Republic of)

2011-01-15

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 ({gamma}{sup {infinity}}) 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 ({mu}) 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 {gamma}{sub Solute}{sup {infinity}}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 (R{sup 2}) 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.

Prediction of activity coefficients at infinite dilution for organic solutes in ionic liquids by artificial neural network

International Nuclear Information System (INIS)

Nami, Faezeh; Deyhimi, Farzad

2011-01-01

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 γ Solute ∞ 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 (R 2 ) 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.

Aqueous Binary Lanthanide(III) Nitrate Ln(NO3)3 Electrolytes Revisited: Extended Pitzer and Bromley Treatments

Energy Technology Data Exchange (ETDEWEB)

Chatterjee, Sayandev; Campbell, Emily L.; Neiner, Doinita; Pence, Natasha; Robinson, Troy; Levitskaia, Tatiana G.

2015-09-11

To date, only limited thermodynamic models describing activity coefficients of the aqueous solutions of lanthanide ions are available. This work expands the existing experimental osmotic coefficient data obtained by classical isopiestic technique for the aqueous binary trivalent lanthanide nitrate Ln(NO3)3 solutions using a combination of water activity and vapor pressure osmometry measurements. The combined osmotic coefficient database for each aqueous lanthanide nitrate at 25°C, consisting of literature available data as well as data obtained in this work, was used to test the validity of Pitzer and Bromley thermodynamic models for the accurate prediction of mean molal activity coefficients of the Ln(NO3)3 solutions in wide concentration ranges. The new and improved Pitzer and Bromley parameters were calculated. It was established that the Ln(NO3)3 activity coefficients in the solutions with ionic strength up to 12 mol kg-1 can be estimated by both Pitzer and single-parameter Bromley models, even though the latter provides for more accurate prediction, particularly in the lower ionic strength regime (up to 6 mol kg-1). On the other hand for the concentrated solutions, the extended three-parameter Bromley model can be employed to predict the Ln(NO3)3 activity coefficients with remarkable accuracy. The accuracy of the extended Bromley model in predicting the activity coefficients was greater than ~95% and ~90% for all solutions with the ionic strength up to 12 mol kg-1 and and 20 mol kg-1, respectively. This is the first time that the activity coefficients for concentrated lanthanide solutions have been predicted with such a remarkable accuracy.

Aqueous systems and geothermal energy

International Nuclear Information System (INIS)

Anon.

1977-01-01

Significant unpublished results reported include: osmotic coefficients of KCl solutions vs. molality at 109 to 201 0 C; cadmium ion diffusivities in CaCl 2 hydrous melts; a x-ray diffraction study of the uranyl complex in water; solubility of amorphous silica in aqueous NaNO 3 solutions at 100 to 300 0 C; and corrosion of carbon steel by geothermal brine

Osmotic and apparent molar properties of binary mixtures alcohol + 1-butyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid

International Nuclear Information System (INIS)

González, Emilio J.; Calvar, Noelia; Domínguez, Ángeles; Macedo, Eugénia A.

2013-01-01

Highlights: ► Osmotic and physical properties of binary mixtures {alcohol + [BMim][TfO]} were measured. ► From experimental data, apparent molar properties and osmotic coefficients were calculated. ► The apparent properties were fitted using a Redlich–Meyer type equation. ► The osmotic coefficients were correlated using the Extended Pitzer model. -- Abstract: In this work, physical properties (densities and speeds of sound) for the binary systems {1-propanol, or 2-propanol, or 1-butanol, or 2-butanol, or 1-pentanol + 1-butyl-3-methylimidazolium trifluoromethanesulfonate} were experimentally measured from T = (293.15 to 323.15) K and at atmospheric pressure. These data were used to calculate the apparent molar volume and apparent molar isentropic compression which were fitted to a Redlich–Meyer type equation. This fit was used to obtain the corresponding apparent molar properties at infinite dilution. On the other hand, the osmotic and activity coefficients and vapor pressures of these binary mixtures were also determined at T = 323.15 K using the vapor pressure osmometry technique. The Extended Pitzer model of Archer was employed to correlate the experimental osmotic coefficients. From the parameters obtained in the correlation, the mean molal activity coefficients and the excess Gibbs free energy for the studied mixtures were calculated

Improved models for the prediction of activity coefficients in nearly athermal mixtures: Part I. Empirical modifications of free-volume models

DEFF Research Database (Denmark)

Kontogeorgis, Georgios M.; Coutsikos, Philipos; Tassios, Dimitrios

1994-01-01

Mixtures containing exclusively normal, branched and cyclic alkanes, as well as saturated hydrocarbon polymers (e.g. poly(ethylene) and poly(isobutylene)), are known to exhibit almost athermal behavior. Several new activity coefficient models containing both combinatorial and free-volume contribu......Mixtures containing exclusively normal, branched and cyclic alkanes, as well as saturated hydrocarbon polymers (e.g. poly(ethylene) and poly(isobutylene)), are known to exhibit almost athermal behavior. Several new activity coefficient models containing both combinatorial and free...

Glyoxal and methylglyoxal Setschenow salting constants in sulfate, nitrate, and chloride solutions

DEFF Research Database (Denmark)

Waxman, Eleanor M.; Elm, Jonas; Kurtén, Theo

2015-01-01

Knowledge about Setschenow salting constants, KS, the exponential dependence of Henry's Law coefficients on salt concentration, is of particular importance to predict secondary organic aerosol (SOA) formation from soluble species in atmospheric waters with high salt concentrations, such as aerosols....... We have measured KS of glyoxal and methylglyoxal for the atmospherically relevant salts (NH4)2SO4, NH4NO3, NaNO3, and NaCl and find that glyoxal consistently "salts-in" (KS of -0.16, -0.06, -0.065, -0.1 molality(-1), respectively) while methylglyoxal "salts-out" (KS of +0.16, +0.075, +0.02, +0.......06 molality(-1)). We show that KS values for different salts are additive and present an equation for use in atmospheric models. Additionally, we have performed a series of quantum chemical calculations to determine the interactions between glyoxal/methylglyoxal monohydrate with Cl(-), NO3(-), SO4(2-), Na...

Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups

Directory of Open Access Journals (Sweden)

R. P. Gerber

2013-03-01

Full Text Available Currently, the most successful predictive models for activity coefficients are those based on functional groups such as UNIFAC. In contrast, these models require a large amount of experimental data for the determination of their parameter matrix. A more recent alternative is the models based on COSMO, for which only a small set of universal parameters must be calibrated. In this work, a recalibrated COSMO-SAC model was compared with the UNIFAC (Do model employing experimental infinite dilution activity coefficient data for 2236 non-hydrogen-bonding binary mixtures at different temperatures. As expected, UNIFAC (Do presented better overall performance, with a mean absolute error of 0.12 ln-units against 0.22 for our COSMO-SAC implementation. However, in cases involving molecules with several functional groups or when functional groups appear in an unusual way, the deviation for UNIFAC was 0.44 as opposed to 0.20 for COSMO-SAC. These results show that COSMO-SAC provides more reliable predictions for multi-functional or more complex molecules, reaffirming its future prospects.

Drag Coefficient Estimation in Orbit Determination

Science.gov (United States)

McLaughlin, Craig A.; Manee, Steve; Lichtenberg, Travis

2011-07-01

Drag modeling is the greatest uncertainty in the dynamics of low Earth satellite orbits where ballistic coefficient and density errors dominate drag errors. This paper examines fitted drag coefficients found as part of a precision orbit determination process for Stella, Starlette, and the GEOSAT Follow-On satellites from 2000 to 2005. The drag coefficients for the spherical Stella and Starlette satellites are assumed to be highly correlated with density model error. The results using MSIS-86, NRLMSISE-00, and NRLMSISE-00 with dynamic calibration of the atmosphere (DCA) density corrections are compared. The DCA corrections were formulated for altitudes of 200-600 km and are found to be inappropriate when applied at 800 km. The yearly mean fitted drag coefficients are calculated for each satellite for each year studied. The yearly mean drag coefficients are higher for Starlette than Stella, where Starlette is at a higher altitude. The yearly mean fitted drag coefficients for all three satellites decrease as solar activity decreases after solar maximum.

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

DEFF Research Database (Denmark)

Sloth, Peter

1993-01-01

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

Measuring and modeling aqueous electrolyte/amino-acid solutions with ePC-SAFT

International Nuclear Information System (INIS)

Held, Christoph; Reschke, Thomas; Müller, Rainer; Kunz, Werner; Sadowski, Gabriele

2014-01-01

Highlights: • Amino-acid solubilities and osmotic coefficients in ternary solutions containing one amino acids and one salt measured. • Weak salt influence on amino-acid solubilities except for salts containing Mg [2+] or NO 3 [−] (salting-in behavior). • Osmotic coefficients dominated by the solute with the highest molality. • Amino-acid solubilities and osmotic coefficients predicted reasonably with ePC-SAFT with deviations of 3.7% and 9.3%. • Predictions based on pure-component parameters for ions and amino acids using no ion/amino-acid fitting parameters. -- Abstract: In this work thermodynamic properties of electrolyte/amino acid/water solutions were measured and modeled. Osmotic coefficients at 298.15 K were measured by means of vapor-pressure osmometry. Amino-acid solubility at 298.15 K was determined gravimetrically. Considered aqueous systems contained one of the four amino acids: glycine, L-/DL-alanine, L-/DL-valine, and L-proline up to the respective amino-acid solubility limit and one of 13 salts composed of the ions Li + , Na + , K + , NH 4 + , Cl − , Br − , I − , NO 3 − , and SO 4 2− at salt molalities of 0.5, 1.0, and 3.0 mol · kg −1 , respectively. The data show that the salt influence is more pronounced on osmotic coefficients than on amino-acid solubility. The electrolyte Perturbed-Chain Statistical Association Theory (ePC-SAFT) was applied to model thermodynamic properties in aqueous electrolyte/amino-acid solutions. In previous works, this model had been applied to binary salt/water and binary amino acid/water systems. Without fitting any additional parameters, osmotic coefficients and amino-acid solubility in the ternary electrolyte/amino acid/water systems could be predicted with overall deviations of 3.7% and 9.3%, respectively, compared to the experimental data

Activity coefficients in (hydrogen chloride+holmium chloride) (aq) from T=(278.15 to 328.15) K

International Nuclear Information System (INIS)

Roy, Rabindra N.; Roy, Lakshmi N.; Tabor, Bennett J.; Richards, Sarah J.; Cummins, Mason P.; Himes, Curtis A.; Gibbs, Stephanie N.; Christiansen, Edward B.

2005-01-01

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 H 2 (g,p=101.325kPa) vertical bar HCl(m A ),HoCl 3 (m B ) 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 Y B (the ionic strength fraction of the salt) to 0.9 at all the ionic strengths studied. The Pitzer's mixing parameters S θH,Ho and Ψ H,Ho,Cl (including higher order electrostatic effects) and θ H,Ho and Ψ H,Ho,Cl (excluding higher order electrostatic effects) have been determined. These values at T=298.15 K are: S θH , Ho =0.115, Ψ H,Ho,Cl =-.071; and θ H,Ho =-.663, Ψ H,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

Study of the influence of surfactants on the activity coefficients and mass transfer coefficients of methanol in aqueous mixtures by reversed-flow gas chromatography.

Science.gov (United States)

Kotsalos, Efthimios; Brezovska, Boryana; Sevastos, Dimitrios; Vagena, Artemis; Koliadima, Athanasia; Kapolos, John; Karaiskakis, George

2017-11-17

This work focuses on the influences of surfactants on the activity coefficients, γ, of methanol in binary mixtures with water, as well as on the mass transfer coefficients, k c , for the evaporation of methanol, which is a ubiquitous component in the troposphere, from mixtures of methanol with water at various surfactant's and methanol's concentrations. The technique used is the Reversed-Flow Gas Chromatography (R.F.G.C.), a version of Inverse Gas Chromatography, which allows determining both parameters by performing only one experiment for the k c parameter and two experiments for the γ parameter. The k c and γ values decrease in the presence of the three surfactants used (CTAB, SDS, TRITON X-100) at all methanol's and surfactant's concentrations. The decrease in the methanol's molar fraction, at constant number of surfactant films leads to a decrease in the k c and γ values, while the decrease in the surfactant's concentration, at constant methanol's molar fraction leads to an increase in both the k c and γ parameters. Mass transfer coefficients for the evaporation of methanol at the surfactant films, are also calculated which are approximately between 4 and 5 orders of magnitude larger than the corresponding mass transfer coefficients at the liquid films. Finally, thicknesses of the boundary layer of methanol in the mixtures of methanol with water were determined. The quantities found are compared with those given in the literature or calculated theoretically using various empirical equations. The precision of the R.F.G.C. method for measuring γ and k c parameters is approximately high (94.3-98.0%), showing that R.F.G.C. can be used with success not only for the thermodynamic study of solutions, but also for the interphase transport. Copyright © 2017 Elsevier B.V. All rights reserved.

Caffeine and Sugars Interact in Aqueous Solutions: A Simulation and NMR Study

OpenAIRE

Tavagnacco, Letizia; Engström, Olof; Schnupf, Udo; Saboungi, Marie-Louise; Himmel, Michael; Widmalm, Göran; Cesàro, Attilio; Brady, John W.

2012-01-01

Molecular dynamics simulations were carried out on several systems of caffeine interacting with simple sugars. These included a single caffeine molecule in a 3 molal solution of α-D-glucopyranose, at a caffeine concentration of 0.083 molal; a single caffeine in a 3 molal solution of β-D-glucopyranose, and a single caffeine molecule in a 1.08 molal solution of sucrose (table sugar). Parallel Nuclear Magnetic Resonance titration experiments were carried out on the same solutions under similar c...

Activity coefficients at infinite dilution of organic solutes in 1-hexyl-3-methylimidazolium trifluoroacetate and influence of interfacial adsorption using gas–liquid chromatography

International Nuclear Information System (INIS)

Jiang, Lin-Kun; Wang, Li-Sheng; Du, Chao-Jun; Wang, Xue-Yuan

2014-01-01

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

Activity coefficients in (hydrogen chloride+holmium chloride) (aq) from T=(278.15 to 328.15) K

Energy Technology Data Exchange (ETDEWEB)

Roy, Rabindra N. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States)]. E-mail: rroy@drury.edu; Roy, Lakshmi N. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States); Tabor, Bennett J. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States); Richards, Sarah J. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States); Cummins, Mason P. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States); Himes, Curtis A. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States); Gibbs, Stephanie N. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States); Christiansen, Edward B. [Hoffman Department of Chemistry, Drury University, Springfield, MO 65802 (United States)

2005-07-15

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{sup -1}. Electromotive-force measurements were made on the cell without liquid junction of the type:Pt vertical bar H{sub 2}(g,p=101.325kPa) vertical bar HCl(m{sub A}),HoCl{sub 3}(m{sub B}) 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 Y{sub B} (the ionic strength fraction of the salt) to 0.9 at all the ionic strengths studied. The Pitzer's mixing parameters S{sub {theta}}{sub H,Ho} and {psi}{sub H,Ho,Cl} (including higher order electrostatic effects) and {theta}{sub H,Ho} and {psi}{sub H,Ho,Cl} (excluding higher order electrostatic effects) have been determined. These values at T=298.15 K are: S{sub {theta}}{sub H},{sub Ho}=0.115, {psi}{sub H,Ho,Cl}=-.071; and {theta}{sub H,Ho}=-.663, {psi}{sub H,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{sup -1} over the entire temperature range.

Thermodynamics of geothermal brines. I. Thermodynamic properties of vapor-saturated NaCl (aq) solutions from 0-300 {sup 0}C

Energy Technology Data Exchange (ETDEWEB)

Silvester, L.F.; Pitzer, K.S.

1976-01-01

Osmotic and activity coefficient data, enthalpy data, and heat capacity data on aqueous sodium chloride solutions from various sources have been fitted to a thirteen parameter equation. The equation reproduces the osmotic coefficient data to +-0.005 over the composition range 0-6M and temperature range 0-300{sup 0}C, enthalpy data to +-5-10 cal/mole for compositions of 0-5M at temperatures from 25-100{sup 0}C, and heat capacity data to +-0.5 cal/{sup 0}K for compositions of 0-2M at temperatures from 25-200{sup 0}C. Tabulated values of the total Gibbs energy, enthalpy, and heat capacity, plus partial molal and excess thermodynamic quantities of sodium chloride solutions for compositions of 0-6M at 25{sup 0}C intervals from 0-300{sup 0}C are given along with the same quantities in graphical form for compositions of 0-6M at temperatures of 100-350{sup 0}C.

Determination of infinite dilution activity coefficients using HS-SPME/GC/FID for hydrocarbons in furfural at temperatures of (298.15, 308.15, and 318.15) K

International Nuclear Information System (INIS)

Arantes Furtado, Filipe; Vieira Coelho, Gerson Luiz

2012-01-01

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 (γ 12 ∞ ) 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 γ 12 ∞ in order to use this technique (HS-SPME). In addition, the fiber–gas partition coefficients (K fg ) 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%.

Towards the Development of a Second-Order Approximation in Activity Coefficient Models Based on Group Contributions

DEFF Research Database (Denmark)

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....

Pourbaix diagrams for the system copper-chlorine at 5-100 deg C

Energy Technology Data Exchange (ETDEWEB)

Beverskog, B. [Studsvik Material AB, Nykoeping (Sweden); Puigdomenech, I. [Studsvik Eco and Safety AB, Nykoeping (Sweden)

1998-04-01

Pourbaix diagrams for the copper-chlorine system in the temperature interval 5-100 deg C have been revised. Predominance diagrams for dissolved copper containing species have also been calculated. Two different total concentrations of each dissolved element, 10{sup -4} and 10{sup -6} molal for copper and 0.2 and 1.5 molal for chlorine have been used in the calculations. Chloride is the predominating chlorine species in aqueous solutions. Presence of chloride increases the corrosion regions of copper at the expense of the immunity and passivity regions in the Pourbaix diagrams. CuCl{sub 2} {center_dot} 3Cu(OH){sub 2} is the only copper-chloride solid phase that forms at the concentrations of chlorine studied. However, its stability area decreases with increasing temperature. The ion CuCl{sub 2}{sup -} predominates at all temperatures at [Cl(aq)]{sub tot}=0.2 molal and this reduces the immunity and passivity areas. A corrosion region exists between the immunity and passivity regions at 100 deg C at [Cu(aq)]{sub tot}=10{sup -6} and [Cl(aq)]{sub tot}=0.2 molal. At the chlorine concentration of 1.5 molal the corrosion region exists in the whole temperature range investigated. The ion CuCl{sub 3}{sup 2-} predominates at 5-25 and 100 deg C, while CuCl{sub 2}{sup -} predominates at 50-80 deg C at [Cl(aq)]{sub tot=}1-5 molal. A copper concentration of 10{sup -4} molal reduces the corrosion areas due to expansion of the immunity and passivity areas. However, a corrosion region still exists between the immunity and passivity regions at all investigated temperatures at pH{sub {Tau}}<9.5 and 1.5 molal chloride concentration. According to our calculations the copper canisters in the deep nuclear waste repository should not corrode at the copper concentration of 10{sup -6} molal and the chloride concentration of 0.2 molal. However, at 80-100 deg C the equilibrium potentials postulated for the Swedish nuclear repository are dangerously close to a corrosion situation. According to

Pourbaix diagrams for the system copper-chlorine at 5-100 deg C

International Nuclear Information System (INIS)

Beverskog, B.; Puigdomenech, I.

1998-04-01

Pourbaix diagrams for the copper-chlorine system in the temperature interval 5-100 deg C have been revised. Predominance diagrams for dissolved copper containing species have also been calculated. Two different total concentrations of each dissolved element, 10 -4 and 10 -6 molal for copper and 0.2 and 1.5 molal for chlorine have been used in the calculations. Chloride is the predominating chlorine species in aqueous solutions. Presence of chloride increases the corrosion regions of copper at the expense of the immunity and passivity regions in the Pourbaix diagrams. CuCl 2 · 3Cu(OH) 2 is the only copper-chloride solid phase that forms at the concentrations of chlorine studied. However, its stability area decreases with increasing temperature. The ion CuCl 2 - predominates at all temperatures at [Cl(aq)] tot =0.2 molal and this reduces the immunity and passivity areas. A corrosion region exists between the immunity and passivity regions at 100 deg C at [Cu(aq)] tot =10 -6 and [Cl(aq)] tot =0.2 molal. At the chlorine concentration of 1.5 molal the corrosion region exists in the whole temperature range investigated. The ion CuCl 3 2- predominates at 5-25 and 100 deg C, while CuCl 2 - predominates at 50-80 deg C at [Cl(aq)] tot= 1-5 molal. A copper concentration of 10 -4 molal reduces the corrosion areas due to expansion of the immunity and passivity areas. However, a corrosion region still exists between the immunity and passivity regions at all investigated temperatures at pH Τ -6 molal and the chloride concentration of 0.2 molal. However, at 80-100 deg C the equilibrium potentials postulated for the Swedish nuclear repository are dangerously close to a corrosion situation. According to our calculations the copper canisters in the Swedish repository corrode at 80-100 deg C at the chloride concentration of 1.5 molal

Coefficients of productivity for Yellowstone's grizzly bear habitat

Science.gov (United States)

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

2004-01-01

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

Attenuation coefficients of soils

International Nuclear Information System (INIS)

Martini, E.; Naziry, M.J.

1989-01-01

As a prerequisite to the interpretation of gamma-spectrometric in situ measurements of activity concentrations of soil radionuclides the attenuation of 60 to 1332 keV gamma radiation by soil samples varying in water content and density has been investigated. A useful empirical equation could be set up to describe the dependence of the mass attenuation coefficient upon photon energy for soil with a mean water content of 10%, with the results comparing well with data in the literature. The mean density of soil in the GDR was estimated at 1.6 g/cm 3 . This value was used to derive the linear attenuation coefficients, their range of variation being 10%. 7 figs., 5 tabs. (author)

Nickel and platinum in high-temperature H2O + HCl fluids: Implications for hydrothermal mobilization

Science.gov (United States)

Scholten, Lea; Watenphul, Anke; Beermann, Oliver; Testemale, Denis; Ames, Doreen; Schmidt, Christian

2018-03-01

The dissolution of NiS and NiAs (nickeline) in 0.1 and 1 molal HCl at 400 °C, 80 MPa, and of PtAs2 (sperrylite) and Pt metal in 1 and 6.86 molal HCl at 500 °C, 80 MPa was studied in-situ using synchrotron radiation X-ray fluorescence and absorption spectroscopy. The Pt concentration in the fluid averaged 8 · 10-5 molal (12.8 ppm) during dissolution of Pt metal in 6.86 molal HCl, and was below the minimum detection limit (mdl; 2.6 · 10-5 molal) in all other experiments. Dissolution of NiS was congruent or nearly congruent. Equilibrium was attained rapidly in about 250 min at an initial HCl concentration of 1 molal HCl, and in about 500 min at 0.1 molal HCl. Addition of HCl resulted in a large increase in the Ni solubility from 7.2 · 10-3 molal Ni (423 ppm) at 0.1 molal HCl to 8.72 · 10-2 molal Ni (4959 ppm) at 1 molal HCl. Dissolution of NiAs in 0.1 and 1 molal HCl was incongruent. A steady state was not reached even at a run duration of more than 16 h, and the maximum recorded Ni concentrations in the fluid were much lower than the Ni solubility in the corresponding experiments with NiS at the same HCl molality. Measured K-edge XANES spectra in comparison with literature data indicated that arsenic in the fluid was present as As(V) and that nickel complexed with Cl and H2O as tetrahedral [NiCl2(H2O)2]0 and [NiCl3(H2O)]- and octahedral [NiCl2(H2O)4]0 species. In addition, Raman spectra of H2O + NiCl2 and H2O + NiCl2 + HCl solutions and of H2O + HCl fluids reacted with NiS crystals were acquired at temperatures (T) up to 600 °C and pressures (P) up to 1.15 GPa. All spectra at T ≥ 300 °C and P conflict with the information from published XAS data. The results of this study demonstrate that nickel is readily mobilized by acidic chloridic hydrothermal fluids, but platinum remains practically immobile in such fluids at any HCl concentration that is conceivable to occur in nature. Therefore, the enrichment of Pt relative to Ni in footwall-type deposits in the

Measurement of infinite dilution activity coefficient and application of modified ASOG model for solvent-polymer systems

Energy Technology Data Exchange (ETDEWEB)

Choi, B.; Choi, J. [Kwangwoon University, Seoul (Korea, Republic of); Tochigi, K.; Kojima, K. [Nihon University, Tokyo (Japan)

1996-04-20

A gas chromatographic method was used in order to measure vapor-liquid equilibria for solvent (1)-polymer (2) systems in which the polymers were polystyrene, poly(a-methyl) styrene and the advents were benzene toluene cyclohexane methylisobutylketone, ethylacetate, and vinylacetate. The activity coefficients of solvents for solvent (1)-polymer (2) systems were measured at infinite dilution and the modified ASOG (Analytical Solution of Group) model was suggested to describe vapor-liquid equilibria of those systems within a range of temperatures 423.15K through 498.15K. The model consists of the original ASOG and the free volume term. An external degree of freedom in the free volume term empirically became to a C1={alpha}+{beta}/T as a function of temperature. Each tern in the modified ASOG model is based on the weight fraction. The external degree of freedom in the model was estimated by experimental data within a range of temperatures. As a result of doing it the infinite dilution activity coefficients calculated were agreed with the experimental data within an error of 0.1%. 27 refs., 3 figs., 7 tabs.

Calculation of self-diffusion coefficients in iron

Directory of Open Access Journals (Sweden)

Baohua Zhang

2014-01-01

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

Determination of Diffusion Coefficients and Activation Energy of Selected Organic Liquids using Reversed-Flow Gas Chromatographic Technique

International Nuclear Information System (INIS)

Khalisanni Khalid; Rashid Atta Khan; Sharifuddin Mohd Zain

2012-01-01

Evaporation of vaporize organic liquid has ecological consequences when the compounds are introduced into both freshwater and marine environments through industrial effluents, or introduced directly into the air from industrial unit processes such as bioreactors and cooling towers. In such cases, a rapid and simple method are needed to measure physicochemical properties of the organic liquids. The Reversed-Flow Gas Chromatography (RF-GC) sampling technique is an easy, fast and accurate procedure. It was used to measure the diffusion coefficients of vapors from liquid into a carrier gas and at the same time to determine the rate coefficients for the evaporation of the respective liquid. The mathematical expression describing the elution curves of the samples peaks was derived and used to calculate the respective parameters for the selected liquid pollutants selected such as methanol, ethanol, 1-propanol, 1-butanol, n-pentane, n-hexane, n-heptane and n-hexadecane, evaporating into the carrier gas of nitrogen. The values of diffusion coefficients found were compared with those calculated theoretically or reported in the literature. The values of evaporation rate were used to determine the activation energy of respective samples using Arrhenius equation. An interesting finding of this work is by using an alternative mathematical analysis based on equilibrium at the liquid-gas interphase, the comparison leads to profound agreement between theoretical values of diffusion coefficients and experimental evidence. (author)

Application of several activity coefficient models to water-organic-electrolyte aerosols of atmospheric interest

Directory of Open Access Journals (Sweden)

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

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

Science.gov (United States)

Fielitz, Peter; Borchardt, Günter

2016-08-10

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

Measurement and correlation of infinite dilution activity coefficients of alcohols in hexadecane and tetradecane; Hexadecane oyobi tetradecane chu no alcohol rui no mugen kishaku katsuryo keisu no sokutei narabini sokan

Energy Technology Data Exchange (ETDEWEB)

Fukuchi, K.; Miyoshi, K. [Ube National College of Technology, Yamaguchi (Japan)

1996-03-10

The infinite dilution activity coefficients of alcohols (methanol, ethanol, 1-propanol, 2-propano, 1-butanol, and 2-butanol) in heavy paraffinic hydrocarbons (hexadecane and tetradecane) were measured in the region 20-80{degree}C by a gas stripping method. The ASOG model was applied to calculate the infinite dilution activity coefficients. The infinite dilution activity coefficients can be correlated by adjusting the group interaction parameters between hydroxy and methyl groups. 8 refs., 3 figs., 4 tabs.

Activity coefficients at infinite dilution of hydrocarbons in glycols: Experimental data and thermodynamic modeling with the GCA-EoS

International Nuclear Information System (INIS)

González Prieto, Mariana; Williams-Wynn, Mark D.; Bahadur, Indra; Sánchez, Francisco A.; Mohammadi, Amir H.

2017-01-01

Highlights: • Experimental infinite dilution activity coefficients of hydrocarbons in glycols. • Inverse gas-liquid chromatography technique. • Solutes investigated include n-alkanes, 1-alkenes, and cycloalkanes. • Highly non-ideal systems are modeled with the GCA-EoS. - Abstract: The infinite dilution activity coefficients for 12 non-polar hydrocarbon solutes in the solvents, monoethylene and diethylene glycol, were measured using the gas-liquid chromatography technique. Pre-saturation of the carrier gas was required to avoid solvent loss from the chromatographic column during the measurements that were carried out at T = (303.15, 313.15 and 323.15) K for monoethylene glycol and at T = (304.15, 313.15 and 323.15) K for diethylene glycol. The solutes investigated include n-alkanes, 1-alkenes, and cycloalkanes. The new data are compared with the highly scattered data that is available in the open literature. Finally, these highly non-ideal systems are modeled with the GCA-EoS.

Limits of the memory coefficient in measuring correlated bursts

Science.gov (United States)

Jo, Hang-Hyun; Hiraoka, Takayuki

2018-03-01

Temporal inhomogeneities in event sequences of natural and social phenomena have been characterized in terms of interevent times and correlations between interevent times. The inhomogeneities of interevent times have been extensively studied, while the correlations between interevent times, often called correlated bursts, are far from being fully understood. For measuring the correlated bursts, two relevant approaches were suggested, i.e., memory coefficient and burst size distribution. Here a burst size denotes the number of events in a bursty train detected for a given time window. Empirical analyses have revealed that the larger memory coefficient tends to be associated with the heavier tail of the burst size distribution. In particular, empirical findings in human activities appear inconsistent, such that the memory coefficient is close to 0, while burst size distributions follow a power law. In order to comprehend these observations, by assuming the conditional independence between consecutive interevent times, we derive the analytical form of the memory coefficient as a function of parameters describing interevent time and burst size distributions. Our analytical result can explain the general tendency of the larger memory coefficient being associated with the heavier tail of burst size distribution. We also find that the apparently inconsistent observations in human activities are compatible with each other, indicating that the memory coefficient has limits to measure the correlated bursts.

Discharge Coefficient of Rectangular Short-Crested Weir with Varying Slope Coefficients

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Yuejun Chen

2018-02-01

Full Text Available Rectangular short-crested weirs are widely used for simple structure and high discharge capacity. As one of the most important and influential factors of discharge capacity, side slope can improve the hydraulic characteristics of weirs at special conditions. In order to systemically study the effects of upstream and downstream slope coefficients S1 and S2 on overflow discharge coefficient in a rectangular short-crested weir the Volume of Fluid (VOF method and the Renormalization Group (RNG κ-ε turbulence model are used. In this study, the slope coefficient ranges from V to 3H:1V and each model corresponds to five total energy heads of H0 ranging from 8.0 to 24.0 cm. Comparisons of discharge coefficients and free surface profiles between simulated and laboratory results display a good agreement. The simulated results show that the difference of discharge coefficients will decrease with upstream slopes and increase with downstream slopes as H0 increases. For a given H0, the discharge coefficient has a convex parabolic relation with S1 and a piecewise linearity relation with S2. The maximum discharge coefficient is always obtained at S2 = 0.8. There exists a difference between upstream and downstream slope coefficients in the influence range of free surface curvatures. Furthermore, a proposed discharge coefficient equation by nonlinear regression is a function of upstream and downstream slope coefficients.

Regional water coefficients for U.S. industrial sectors

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Riccardo Boero

2017-12-01

Full Text Available Designing policies for water systems management requires the capability to assess the economic impacts of water availability and to effectively couple water withdrawals by human activities with natural hydrologic dynamics. At the core of any scientific approach to these issues there is the estimation of water withdrawals by industrial sectors in the form of water coefficients, which are measurements of the quantity of water withdrawn per dollar of GDP or output. In this work we focus on the contiguous United States and on the estimation of water coefficients for regional scale analyses. We first compare an established methodology for the estimation of national water coefficients with a parametric one we propose. Second, we introduce a method to estimate water coefficients at the level of ecological regions and we discuss how they reduce possible biases in regional analyses of water systems. We conclude discussing advantages and limits of regional water coefficients.

Rate coefficient for the reaction N + NO

Science.gov (United States)

Fox, J. L.

1994-01-01

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

Solubility and diffusion coefficient of oxygen in silicon

International Nuclear Information System (INIS)

Itoh, Yoshiko; Nozaki, Tadashi

1985-01-01

The solubility and diffusion coefficient of oxygen in silicon between 1000 0 C and 1375 0 C were examined by charged particle activation analysis with the 16 O( 3 He,p) 18 F reaction, in which oxygen was activated with an equal probability over the depth of up to 250μm by a specially devised apparatus. Silicon wafers of known histories were heated in oxygen or argon for 12 to 473 hours, and the resultant oxygen depth profiles were determined by the activation, subsequent stepwise etching and 18 F activity measurement. The solubility thus obtained is given as 9.3 x 10 21 exp[-27.6kcal mol -1 /RT] at.cm -3 ; the diffusion coefficient has been found to be approximated as 3.2 exp[-67.1kcal mol -1 /RT] cm 2 s -1 over 1150 0 C, under which the apparent activation energy seems to decrease with decrease of temperature. (author)

Volumetric properties of aqueous solutions of glutaric acid

International Nuclear Information System (INIS)

Ben-Hamo, Meyrav; Apelblat, Alexander; Manzurola, Emanuel

2007-01-01

Densities of aqueous solutions with molalities up to 6 mol . kg -1 were determined at 5 K temperature intervals, from T = 288.15 K to T = 333.15 K. Densities served to evaluate the apparent molar volumes, V 2,φ (m, T), the cubic expansion coefficients, α(m, T), and the changes of isobaric heat capacities with respect to pressure, (∂C P /∂P) T,m . They were qualitatively correlated with the changes in the structure of water when glutaric acid is dissolved in it

Estimation of grass to cow's milk transfer coefficients for emergency situations

International Nuclear Information System (INIS)

Ujwal, P.; Karunakara, N.; Yashodhara, I.; Rao, Chetan; Kumara, Sudeep; Dileep, B.N.; Ravi, P.M.

2012-01-01

Several studies have been reported on soil to grass equilibrium transfer factors and grass to cow's milk transfer coefficients for 137 Cs for the environs of different nuclear power plants of both India and other parts of the world. In such studies, the activity concentration of 137 Cs is measured in grass collected from different places. Cow's milk samples are collected from nearby localities or from milk dairies and analyzed for 137 Cs and the grass to cow's milk transfer coefficient is estimated. In situation where 137 Cs is not present in measurable activity concentrations, its stable counterpart (Cs) is measured for the estimation of transfer coefficients. These transfer coefficient values are generally used in theoretical models to estimate the dose to the population for hypothetical situation of emergency. It should be noted that the transfer coefficients obtained for equilibrium conditions may not be totally applicable for emergency situation. However, studies aimed at evaluating transfer coefficients for emergency situations are sparse because nuclear power plants do not release 137 Cs during normal operating situations and therefore simulating situation of emergency release is not possible. Hence, the only method to estimate the grass to milk transfer coefficient for emergency situation is to spike the grass with small quantity of stable Cs. This paper reports the results of grass to milk transfer coefficients for stable isotope of Cesium (Cs) for emergency situation

Activity coefficients of plutonium and cerium in liquid gallium at 1073 K: Application to a molten salt/solvent metal separation concept

International Nuclear Information System (INIS)

Lambertin, David; Ched'homme, Severine; Bourges, Gilles; Sanchez, Sylvie; Picard, Gerard S.

2005-01-01

Activity coefficients in liquid metal and salt phases are important parameters for predicting the separation efficiency of reductive extraction or electrochemical pyrochemical processes. The electrochemical properties of Ce and Pu in gallium metal and chlorides media - CaCl 2 and equimolar NaCl-KCl - have been studied at 1073 K. Cyclic voltammetry and chronoamperometry show the thermodynamic feasibility of using gallium as solvent metal for pyrochemical processes involving Pu and Ce. The activity coefficient of Pu in liquid Ga (log(γ Pu,Ga ) = -7.3 ± 0.5) is deduced from the results and is a basis of assessing the potential for using liquid metals in pyrochemical separation of actinides and lanthanides. Evaluation of literature data for Al, Bi and Cd suggests that Ga is most favorable for selective separation of Pu from Ce near 1073 K

Activity coefficients, interfacial tensions and retention in reversed-phase liquid chormatography on LiChrosorb RP-18 with methanol-water mixtures

NARCIS (Netherlands)

Hammers, W.E.; Meurs, G.J.; Ligny, C.L. de

1982-01-01

Literature data on activity coefficients of various solutes in water, of some tetraalkyl compounds in methanol-water mixture and of water in organic solvents have been correlated with the product of the molecular surface area of the solute and the solute-solvent interfacial tension at ambient

Activity coefficients at infinite dilution measurements for organic solutes and water in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate

International Nuclear Information System (INIS)

Domanska, Urszula; Krolikowska, Marta; Acree, William E.; Baker, Gary A.

2011-01-01

Research highlights: → Measurements of activity coefficients at infinite dilution using GLC. → 36 organic solvents and water in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, [EMIM][TCB]. → Possible entrainer for different separation processes. → The partial molar excess thermodynamic functions at infinite dilution were calculated. - Abstract: The activity coefficients at infinite dilution, γ 13 ∞ , for 36 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, thiophene, tetrahydrofuran, ethers, acetone, and water, in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, [EMIM][TCB], were determined by gas-liquid chromatography at temperatures from 298.15 K to 358.15 K. These values are compared to those previously published for selected solutes in the same ionic liquid. The values of the partial molar excess Gibbs free energy ΔG 1 E,∞ , enthalpy ΔH 1 E,∞ , and entropy ΔS 1 E,∞ at infinite dilution were calculated from the experimental γ 13 ∞ values obtained over the temperature range. Three gas-liquid partition coefficients, K L were calculated for all solutes and the Abraham solvation parameter model is discussed. The values of the selectivity for different separation problems were calculated from γ 13 ∞ and compared to literature values for N-methyl-2-pyrrolidinone (NMP), sulfolane, 1-decyl-3-methylimidazolium tetracyanoborate, [DMIM][TCB], and additional ionic liquids.

Activity coefficients at infinite dilution and enthalpies of solution of methanol, 1-butanol, and 1-hexanol in 1-hexyl-3-methyl-imidazolium bis(trifluoromethyl-sulfonyl) imide

International Nuclear Information System (INIS)

Heintz, Andreas; Verevkin, Sergey P.; Lehmann, Jochen K.; Vasiltsova, Tatiana V.; Ondo, Daniel

2007-01-01

Activity coefficients at infinite dilution γ i ∼ of methanol, 1-butanol, and 1-hexanol in the ionic liquid 1-hexyl-3-methyl-imidazolium bis(trifluoromethyl-sulfonyl) imide ([HMIM][NTf 2 ]) have been determined by gas chromatography using the ionic liquids as stationary phase. The measurements were carried out at different temperatures between 298K and 396K. From the temperature dependence of the limiting activity coefficients partial molar excess enthalpies at infinite dilution H i E,∼ of the alcohol in the ionic liquid have been derived. Additionally, enthalpies of solution of the same alcohols in the [HMIM][NTf 2 ] have been measured at T=298.15K in the range of low concentrations using titration calorimetry. Results at infinite dilution, H i E,∼ , are compared with those indirectly obtained from activity coefficients in infinite dilution γ i ∼ . Within the experimental error of both methods thermodynamic consistency has been confirmed

The Evolution of Pearson's Correlation Coefficient

Science.gov (United States)

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…

Self-shielding coefficient and thermal flux depression factor of voluminous sample in neutron activation analysis

International Nuclear Information System (INIS)

Noorddin Ibrahim; Rosnie Akang

2009-01-01

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)

Computation of infinite dilute activity coefficients of binary liquid alloys using complex formation model

Energy Technology Data Exchange (ETDEWEB)

Awe, O.E., E-mail: draweoe2004@yahoo.com; Oshakuade, O.M.

2016-04-15

A new method for calculating Infinite Dilute Activity Coefficients (γ{sup ∞}s) of binary liquid alloys has been developed. This method is basically computing γ{sup ∞}s from experimental thermodynamic integral free energy of mixing data using Complex formation model. The new method was first used to theoretically compute the γ{sup ∞}s of 10 binary alloys whose γ{sup ∞}s have been determined by experiments. The significant agreement between the computed values and the available experimental values served as impetus for applying the new method to 22 selected binary liquid alloys whose γ{sup ∞}s are either nonexistent or incomplete. In order to verify the reliability of the computed γ{sup ∞}s of the 22 selected alloys, we recomputed the γ{sup ∞}s using three other existing methods of computing or estimating γ{sup ∞}s and then used the γ{sup ∞}s obtained from each of the four methods (the new method inclusive) to compute thermodynamic activities of components of each of the binary systems. The computed activities were compared with available experimental activities. It is observed that the results from the method being proposed, in most of the selected alloys, showed better agreement with experimental activity data. Thus, the new method is an alternative and in certain instances, more reliable approach of computing γ{sup ∞}s of binary liquid alloys.

Computation of Clebsch-Gordan and Gaunt coefficients using binomial coefficients

International Nuclear Information System (INIS)

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

1995-01-01

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

Interpretation of biological-rate coefficients derived from radionuclide content, radionuclide concentration and specific activity experiments

International Nuclear Information System (INIS)

Vanderploeg, H.A.; Booth, R.S.

1976-01-01

Rigorous expressions are derived for the biological-rate coefficients (BRCs) determined from time-dependent measurements of three different dependent variables of radionuclide tracer experiments. These variables, which apply to a single organism, are radionuclide content, radionuclide concentration and specific activity. The BRCs derived from these variables have different mathematical expressions and, for high growth rates, their numerical values can be quite different. The precise mathematical expressions for the BRCs are presented here to aid modelers in selecting the correct parameters for their models and to aid experiments in interpreting their results. The usefulness of these three variables in quantifying elemental uptakes and losses by organisms is discussed. (U.K.)

Volumetric properties of aqueous solutions of glutaric acid

Energy Technology Data Exchange (ETDEWEB)

Ben-Hamo, Meyrav [Department of Chemical Engineering, Ben Gurion University of the Negev, P.O. Box 653, Beer Sheva 84105 (Israel); Apelblat, Alexander [Department of Chemical Engineering, Ben Gurion University of the Negev, P.O. Box 653, Beer Sheva 84105 (Israel)]. E-mail: apelblat@bgu.ac.il; Manzurola, Emanuel [Department of Chemical Engineering, Ben Gurion University of the Negev, P.O. Box 653, Beer Sheva 84105 (Israel)

2007-07-15

Densities of aqueous solutions with molalities up to 6 mol . kg{sup -1} were determined at 5 K temperature intervals, from T = 288.15 K to T = 333.15 K. Densities served to evaluate the apparent molar volumes, V {sub 2,{phi}}(m, T), the cubic expansion coefficients, {alpha}(m, T), and the changes of isobaric heat capacities with respect to pressure, ({partial_derivative}C {sub P}/{partial_derivative}P) {sub T,m}. They were qualitatively correlated with the changes in the structure of water when glutaric acid is dissolved in it.

A unified view of energetic efficiency in active drag reduction, thrust generation and self-propulsion through a loss coefficient with some applications

Science.gov (United States)

Arakeri, Jaywant H.; Shukla, Ratnesh K.

2013-08-01

An analysis of the energy budget for the general case of a body translating in a stationary fluid under the action of an external force is used to define a power loss coefficient. This universal definition of power loss coefficient gives a measure of the energy lost in the wake of the translating body and, in general, is applicable to a variety of flow configurations including active drag reduction, self-propulsion and thrust generation. The utility of the power loss coefficient is demonstrated on a model bluff body flow problem concerning a two-dimensional elliptical cylinder in a uniform cross-flow. The upper and lower boundaries of the elliptic cylinder undergo continuous motion due to a prescribed reflectionally symmetric constant tangential surface velocity. It is shown that a decrease in drag resulting from an increase in the strength of tangential surface velocity leads to an initial reduction and eventual rise in the power loss coefficient. A maximum in energetic efficiency is attained for a drag reducing tangential surface velocity which minimizes the power loss coefficient. The effect of the tangential surface velocity on drag reduction and self-propulsion of both bluff and streamlined bodies is explored through a variation in the thickness ratio (ratio of the minor and major axes) of the elliptical cylinders.

Enthalpic interactions of N-glycylglycine with xylitol in aqueous sodium chloride and potassium chloride solutions at T = 298.15 K

International Nuclear Information System (INIS)

Liu Min; Wang Lili; Zhu Lanying; Li Hui; Sun Dezhi; Di Youying; Li Linwei

2010-01-01

The mixing enthalpies of N-glycylglycine with xylitol and their respective enthalpies of dilution in aqueous sodium chloride and potassium chloride solutions have been determined by using flow-mix isothermal microcalorimetry at the temperature of 298.15 K. These experimental results have been used to determine the heterotactic enthalpic interaction coefficients (h xy , h xxy , and h xyy ) according to the McMillan-Mayer theory. It has been found that the heterotactic enthalpic pairwise interaction coefficients h xy between N-glycylglycine and xylitol in aqueous sodium chloride and potassium chloride solutions are negative and become less negative with an increase in the molality of sodium chloride or potassium chloride. The results are discussed in terms of solute-solute and solute-solvent interactions.

Enthalpic interactions of N-glycylglycine with xylitol in aqueous sodium chloride and potassium chloride solutions at T = 298.15 K

Energy Technology Data Exchange (ETDEWEB)

Liu Min, E-mail: panpanliumin@163.co [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Wang Lili [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Zhu Lanying [College of Life Science and Bioengineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Li Hui; Sun Dezhi; Di Youying; Li Linwei [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China)

2010-07-15

The mixing enthalpies of N-glycylglycine with xylitol and their respective enthalpies of dilution in aqueous sodium chloride and potassium chloride solutions have been determined by using flow-mix isothermal microcalorimetry at the temperature of 298.15 K. These experimental results have been used to determine the heterotactic enthalpic interaction coefficients (h{sub xy}, h{sub xxy}, and h{sub xyy}) according to the McMillan-Mayer theory. It has been found that the heterotactic enthalpic pairwise interaction coefficients h{sub xy} between N-glycylglycine and xylitol in aqueous sodium chloride and potassium chloride solutions are negative and become less negative with an increase in the molality of sodium chloride or potassium chloride. The results are discussed in terms of solute-solute and solute-solvent interactions.

Osmotic and activity coefficients of {y Na2SO4 + (1 - y) ZnSO4}(aq) at T = 298.15 K

International Nuclear Information System (INIS)

Marjanovic, V.; Ninkovic, R.; Miladinovic, J.; Todorovic, M.; Pavicevic, V.

2005-01-01

The osmotic coefficients of the mixed electrolyte solution {y Na 2 SO 4 + (1 - y) ZnSO 4 }(aq) have been measured by the isopiestic method, at T = 298.5 K. The experimental results were treated by Scatchard's, Pitzer-Kim's and Clegg-Pitzer-Brimblecombe's methods for mixed-electrolyte solutions. By these methods, the activity coefficients for Na 2 SO 4 and ZnSO 4 were calculated and compared. The Scatchard interaction parameters are used for calculation of the excess Gibbs free energy as a function of ionic strength and ionic-strength fraction of Na 2 SO 4 . Also, the Zdanovskii's rule of linearity is tested

Mean activity coefficient measurement and thermodynamic modelling of the ternary mixed electrolyte (MgCl_2 + glucose + water) system at T = 298.15 K

International Nuclear Information System (INIS)

Rouhi, Azam; Bagherinia, Mohammad Ali

2015-01-01

Highlights: • The main goal of the work is to provide precise thermodynamic data for the system. • The method used was potentiometric method. • Pitzer ion interaction model and modified TCPC model were used. • The mass fractions of glucose were (0, 10, 20, 30 and 40)%. • The ionic strengths were from 0.0010 to 6.0000 mol · kg"−"1. - Abstract: In this work, the mean activity coefficients of MgCl_2 in pure water and (glucose + water) mixture solvent were determined using a galvanic cell without liquid junction potential of type: (Mg"2"+ + ISE)|MgCl_2 (m), glucose (wt.%), H_2O (100 wt.%)|AgCl|Ag. The measurements were performed at T = 298.15 K. Total ionic strengths were from (0.0010 to 6.0000) mol · kg"−"1. The various (glucose + water) mixed solvents contained (0, 10, 20, 30 and 40)% mass fractions percentage of glucose respectively. The mean activity coefficients measured were correlated with Pitzer ion interaction model and the Pitzer adjustable parameters were determined. Then these parameters were used to calculate the thermodynamics properties for under investigated system. The results showed that Pitzer ion interaction model can satisfactory describe the investigated system. The modified three-characteristic-parameter correlation (TCPC) model was applied to correlate the experimental activity coefficient data for under investigation electrolyte system, too.

Coefficient estimates of negative powers and inverse coefficients for ...

Indian Academy of Sciences (India)

and the inequality is sharp for the inverse of the Koebe function k(z) = z/(1 − z)2. An alternative approach to the inverse coefficient problem for functions in the class S has been investigated by Schaeffer and Spencer [27] and FitzGerald [6]. Although, the inverse coefficient problem for the class S has been completely solved ...

PET attenuation coefficients from CT images: experimental evaluation of the transformation of CT into PET 511-keV attenuation coefficients.

Science.gov (United States)

Burger, C; Goerres, G; Schoenes, S; Buck, A; Lonn, A H R; Von Schulthess, G K

2002-07-01

The CT data acquired in combined PET/CT studies provide a fast and essentially noiseless source for the correction of photon attenuation in PET emission data. To this end, the CT values relating to attenuation of photons in the range of 40-140 keV must be transformed into linear attenuation coefficients at the PET energy of 511 keV. As attenuation depends on photon energy and the absorbing material, an accurate theoretical relation cannot be devised. The transformation implemented in the Discovery LS PET/CT scanner (GE Medical Systems, Milwaukee, Wis.) uses a bilinear function based on the attenuation of water and cortical bone at the CT and PET energies. The purpose of this study was to compare this transformation with experimental CT values and corresponding PET attenuation coefficients. In 14 patients, quantitative PET attenuation maps were calculated from germanium-68 transmission scans, and resolution-matched CT images were generated. A total of 114 volumes of interest were defined and the average PET attenuation coefficients and CT values measured. From the CT values the predicted PET attenuation coefficients were calculated using the bilinear transformation. When the transformation was based on the narrow-beam attenuation coefficient of water at 511 keV (0.096 cm(-1)), the predicted attenuation coefficients were higher in soft tissue than the measured values. This bias was reduced by replacing 0.096 cm(-1) in the transformation by the linear attenuation coefficient of 0.093 cm(-1) obtained from germanium-68 transmission scans. An analysis of the corrected emission activities shows that the resulting transformation is essentially equivalent to the transmission-based attenuation correction for human tissue. For non-human material, however, it may assign inaccurate attenuation coefficients which will also affect the correction in neighbouring tissue.

Activity coefficients at infinite dilution of organic solutes in the ionic liquid 1-ethyl-3-methylimidazolium trifluoromethanesulfonate using gas-liquid chromatography at T = (313.15, 323.15, and 333.15) K

International Nuclear Information System (INIS)

Olivier, Eugene; Letcher, Trevor M.; Naidoo, Paramespri; Ramjugernath, Deresh

2010-01-01

Activity coefficients at infinite dilution were determined for 24 solutes (n-alkanes, alk-1-enes, alk-1-ynes, cycloalkanes, alkylbenzenes, and alcohols) in the ionic liquid 1-ethyl-3-methylimidazolium trifluoromethanesulfonate by gas-liquid chromatography at three different temperatures T = (313.15, 323.15, 333.15) K. The partial molar excess enthalpy values at infinite dilution were calculated from the experimental results over the same temperature range. Selectivities and capacities at infinite dilution for the hexane/benzene and methanol/benzene separation problems were calculated from experimental infinite dilution activity coefficient values. The activity coefficients, enthalpies, selectivities, and capacities are discussed and compared to literature values for other ionic liquids, as well as industrial molecular solvents.

Thermodynamics and activity coefficients at infinite dilution for organic solutes and water in the ionic liquid 1-butyl-1-methylmorpholinium tricyanomethanide

International Nuclear Information System (INIS)

Domańska, Urszula; Lukoshko, Elena Vadimovna

2014-01-01

Highlights: • Measurements of activity coefficients at infinite dilution using GLC. • Sixty one organic solvents in the ionic liquid 1-butyl-1-methylmorpholinium tricyanomethanide. • High selectivity for heptane/thiophene, or pyridine, or 1-nitropropane. • The excess thermodynamic functions and the gas–liquid partition coefficients were presented. • Possible entrainer for the extraction of sulphur and nitrogen-compounds from alkanes. -- Abstract: The activity coefficients at infinite dilution, γ 13 ∞ , for 61 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, water, thiophene, ethers, ketones, esters, aldehyde, acetonitrile, pyridine and 1-nitropropane in the ionic liquid (IL) 1-butyl-1-methylmorpholinium tricyanomethanide, [BMMOR][TCM] were determined by gas–liquid chromatography at six temperatures within the range of (318.15 to 368.15) K. The thermodynamic functions at infinite dilution as partial molar excess Gibbs free energy ΔG 1 E,∞ , enthalpy ΔH 1 E,∞ , and entropy term T ref ΔS 1 E,∞ were calculated from the experimental γ 13 ∞ values obtained over the temperature range. The density of [BMMOR][TCM] was measured over the temperature range (288.15 to 368.15) K. The gas–liquid partition coefficient K L was calculated for all solutes. The values of selectivity and capacity for a few separation problems such as hexane/benzene, cyclohexane/benzene, heptane/thiophene at T = 328.15 K were calculated from γ 13 ∞ and compared to literature values for similar ionic liquids, viz. N-methyl-2-pyrrolidinone (NMP), and sulfolane. In comparison with the previously measured values for [BMPYR][TCM], the morpholinium IL presents high selectivity for the separation of aromatic hydrocarbons from aliphatic hydrocarbons, and especially thiophene, or piridine from heptane with a slightly lower capacity. New data show that [BMMOR][TCM] IL may be proposed as an alternative solvent for the separation of

Measurements of activity coefficients at infinite dilution for organic solutes and water in the ionic liquid 1-butyl-1-methylpyrrolidinium tricyanomethanide

International Nuclear Information System (INIS)

Domańska, Urszula; Lukoshko, Elena Vadimovna

2013-01-01

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, γ 13 ∞ , 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, ΔG 1 E ∞, enthalpy ΔH 1 E ∞, and entropy term T ref ΔS 1 E ,∞ at infinite dilution were calculated from the experimental γ 13 ∞ 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, K L were calculated for all solutes. The values of selectivity for few separation problems as hexane/benzene, cyclohexane/benzene, heptane/thiophene were calculated from γ 13 ∞ 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

Determination of dispersion coefficients in the River Plate

International Nuclear Information System (INIS)

Maggio, G.E.; Graino, J.G.; Kopp, U.I.; Tripoli, C.R.

1987-01-01

The determination of dispersion coefficients of contaminants through a radioactive tracer was performed as a contribution to the development of a mathematical model for a zone of the River Plate, close to the effluent discharge. During March 1987, six operations of tracer (I-131) injection and follow-up were carried out. The injection was performed by breaking a bulb under water and the follow-up of the 'radioactive spot' was done by means of a boat. Once the 'radioactive spot' was located (approximately 2 hours after the injection) a series of transversal movements over it was effected, measuring the activity concentration by means of a submerged detector. At the same time the coordinates of each point were determined in order to draw a map of the activity distribution. This procedure was repeated for different spot positions. This set of data can be plotted on a map of the zone under study, so as to obtain a set of iso activity curves. However, these curves would be representative provided that corrections are made for the boat speed, the water speed and the half-life of radionuclide. From each set of iso activity curves, the variance and the increase of variance, as well as the dispersion coefficients, can be determined. This procedure was applied to each one of the six above mentioned operations. Presently, different values of dispersion coefficient are available for different river conditions. These values, together with other parameters, such as wind velocity, temperature, salinity, bacterial behaviour, etc., will allow the calibration of the mathematical model. (Author)

Converting Sabine absorption coefficients to random incidence absorption coefficients

DEFF Research Database (Denmark)

Jeong, Cheol-Ho

2013-01-01

are suggested: An optimization method for the surface impedances for locally reacting absorbers, the flow resistivity for extendedly reacting absorbers, and the flow resistance for fabrics. With four porous type absorbers, the conversion methods are validated. For absorbers backed by a rigid wall, the surface...... 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...... impedance optimization produces the best results, while the flow resistivity optimization also yields reasonable results. The flow resistivity and flow resistance optimization for extendedly reacting absorbers are also found to be successful. However, the theoretical conversion factors based on Miki's model...

Determination of activity coefficient of lanthanum chloride in molten LiCl-KCl eutectic salt as a function of cesium chloride and lanthanum chloride concentrations using electromotive force measurements

Energy Technology Data Exchange (ETDEWEB)

Bagri, Prashant, E-mail: prashant.bagri@utah.edu; Simpson, Michael F.

2016-12-15

The thermodynamic behavior of lanthanides in molten salt systems is of significant scientific interest for the spent fuel reprocessing of Generation IV reactors. In this study, the apparent standard reduction potential (apparent potential) and activity coefficient of LaCl{sub 3} were determined in a molten salt solution of eutectic LiCl-KCl as a function of concentration of LaCl{sub 3}. The effect of adding up to 1.40 mol % CsCl was also investigated. These properties were determined by measuring the open circuit potential of the La—La(III) redox couple in a high temperature molten salt electrochemical cell. Both the apparent potential and activity coefficient exhibited a strong dependence on concentration. A low concentration (0.69 mol %) of CsCl had no significant effect on the measured properties, while a higher concentration (1.40 mol %) of CsCl caused an increase (become more positive) in the apparent potential and activity coefficient at the higher range of LaCl{sub 3} concentrations.

Coefficient Alpha: A Reliability Coefficient for the 21st Century?

Science.gov (United States)

Yang, Yanyun; Green, Samuel B.

2011-01-01

Coefficient alpha is almost universally applied to assess reliability of scales in psychology. We argue that researchers should consider alternatives to coefficient alpha. Our preference is for structural equation modeling (SEM) estimates of reliability because they are informative and allow for an empirical evaluation of the assumptions…

Activity coefficients at infinite dilution for hydrocarbons in furfuryl alcohol at T=(278.15 and 298.15) K, determined by g.l.c

International Nuclear Information System (INIS)

Kozlowska, Marta K.; Letcher, Trevor M.; Domanska, Urszula

2004-01-01

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

Gas-particle partitioning of semi-volatile organics on organic aerosols using a predictive activity coefficient model: analysis of the effects of parameter choices on model performance

Science.gov (United States)

Chandramouli, Bharadwaj; Jang, Myoseon; Kamens, Richard M.

The partitioning of a diverse set of semivolatile organic compounds (SOCs) on a variety of organic aerosols was studied using smog chamber experimental data. Existing data on the partitioning of SOCs on aerosols from wood combustion, diesel combustion, and the α-pinene-O 3 reaction was augmented by carrying out smog chamber partitioning experiments on aerosols from meat cooking, and catalyzed and uncatalyzed gasoline engine exhaust. Model compositions for aerosols from meat cooking and gasoline combustion emissions were used to calculate activity coefficients for the SOCs in the organic aerosols and the Pankow absorptive gas/particle partitioning model was used to calculate the partitioning coefficient Kp and quantitate the predictive improvements of using the activity coefficient. The slope of the log K p vs. log p L0 correlation for partitioning on aerosols from meat cooking improved from -0.81 to -0.94 after incorporation of activity coefficients iγ om. A stepwise regression analysis of the partitioning model revealed that for the data set used in this study, partitioning predictions on α-pinene-O 3 secondary aerosol and wood combustion aerosol showed statistically significant improvement after incorporation of iγ om, which can be attributed to their overall polarity. The partitioning model was sensitive to changes in aerosol composition when updated compositions for α-pinene-O 3 aerosol and wood combustion aerosol were used. The octanol-air partitioning coefficient's ( KOA) effectiveness as a partitioning correlator over a variety of aerosol types was evaluated. The slope of the log K p- log K OA correlation was not constant over the aerosol types and SOCs used in the study and the use of KOA for partitioning correlations can potentially lead to significant deviations, especially for polar aerosols.

Effect of particle size on dc conductivity, activation energy and diffusion coefficient of lithium iron phosphate in Li-ion cells

Directory of Open Access Journals (Sweden)

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.

Recurrence relations between transformation coefficients of hyperspherical harmonics and their application to Moshinsky coefficients

International Nuclear Information System (INIS)

Raynal, J.

1976-01-01

Closed formulae and recurrence relations for the transformation of a two-body harmonic oscillator wave function to the hyperspherical formalism are given. With them Moshinsky or Smirnov coefficients are obtained from the transformation coefficients of hyperspheric harmonics. For these coefficients the diagonalization method of Talman and Lande reduces to simple recurrence relations which can be used directly to compute them. New closed formulae for these coefficients are also derived: they are needed to compute the two simplest coefficients which determine the sign for the recurrence relation. (Auth.)

Activity coefficients at infinite dilution of organic solutes in the ionic liquid trihexyltetradecylphosphonium bis (trifluoromethylsulfonyl) imide using gas–liquid chromatography at T = (313.15, 333.15, 353.15 and 373.15) K

International Nuclear Information System (INIS)

Tumba, Kaniki; Letcher, Trevor M.; Naidoo, Paramespri; Ramjugernath, Deresh

2013-01-01

Highlights: • Activity coefficients at infinite dilution measured in the ionic liquid [3C 6 C 14 P][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

Comparison of field-measured radon diffusion coefficients with laboratory-measured coefficients

International Nuclear Information System (INIS)

Lepel, E.A.; Silker, W.B.; Thomas, V.W.; Kalkwarf, D.R.

1983-04-01

Experiments were conducted to compare radon diffusion coefficients determined for 0.1-m depths of soils by a steady-state method in the laboratory and diffusion coefficients evaluated from radon fluxes through several-fold greater depths of the same soils covering uranium-mill tailings. The coefficients referred to diffusion in the total pore volume of the soils and are equivalent to values for the quantity, D/P, in the Generic Environmental Impact Statement on Uranium Milling prepared by the US Nuclear Regulatory Commission. Two soils were tested: a well-graded sand and an inorganic clay of low plasticity. For the flux evaluations, radon was collected by adsorption on charcoal following passive diffusion from the soil surface and also from air recirculating through an aluminum tent over the soil surface. An analysis of variance in the flux evaluations showed no significant difference between these two collection methods. Radon diffusion coefficients evaluated from field data were statistically indistinguishable, at the 95% confidence level, from those measured in the laboratory; however, the low precision of the field data prevented a sensitive validation of the laboratory measurements. From the field data, the coefficients were calculated to be 0.03 +- 0.03 cm 2 /s for the sand cover and 0.0036 +- 0.0004 cm 2 /s for the clay cover. The low precision in the coefficients evaluated from field data was attributed to high variation in radon flux with time and surface location at the field site

Partial molar volume of paracetamol in water, 0.1 M HCl and 0.154 M NaCl at T = (298.15, 303.15, 308.15 and 310.65) K and at 101.325 kPa

Energy Technology Data Exchange (ETDEWEB)

Iqbal, Muhammad Javed [Department of Chemistry, Quaid-i-Azam University, Islamabad, Capital 54320 (Pakistan)]. E-mail: mjiqauchem@yahoo.com; Malik, Qaisar Mahmood [Department of Chemistry, Quaid-i-Azam University, Islamabad, Capital 54320 (Pakistan)]. E-mail: qaisar_@hotmail.com

2005-12-15

The apparent molar volume of paracetamol (4-acetamidophenol) in water, 0.1 M HCl and 0.154 M NaCl as solvents at (298.15, 303.15, 308.15 and 310.65) K temperatures and at a pressure of 101.325 kPa were determined from the density data obtained with the help of a vibrating-tube Anton Paar DMA-48 densimeter. The partial molar volume, V {sub m}, of paracetamol in these solvents at different temperatures was evaluated by extrapolating the apparent molar volume versus molality plots to m = 0. In addition, the partial molar expansivity, E {sup .}, the isobaric coefficient of thermal expansion, {alpha} {sub p}, and the interaction coefficient, S {sub v}, have also been computed. The expansivity data show dependence of E {sup .} values on the structure of the solute molecules.

Partial molar volume of paracetamol in water, 0.1 M HCl and 0.154 M NaCl at T = (298.15, 303.15, 308.15 and 310.65) K and at 101.325 kPa

International Nuclear Information System (INIS)

Iqbal, Muhammad Javed; Malik, Qaisar Mahmood

2005-01-01

The apparent molar volume of paracetamol (4-acetamidophenol) in water, 0.1 M HCl and 0.154 M NaCl as solvents at (298.15, 303.15, 308.15 and 310.65) K temperatures and at a pressure of 101.325 kPa were determined from the density data obtained with the help of a vibrating-tube Anton Paar DMA-48 densimeter. The partial molar volume, V m , of paracetamol in these solvents at different temperatures was evaluated by extrapolating the apparent molar volume versus molality plots to m = 0. In addition, the partial molar expansivity, E . , the isobaric coefficient of thermal expansion, α p , and the interaction coefficient, S v , have also been computed. The expansivity data show dependence of E . values on the structure of the solute molecules

Comparison of diffusion coefficients and activation energies for AG diffusion in silicon carbide

International Nuclear Information System (INIS)

Kim, Bong Goo; Yeo, Sung Hwan; Lee, Young Woo; Cho, Moon Sung

2015-01-01

The migration of silver (Ag) in silicon carbide (SiC) and 110mAg through SiC of irradiated tri-structural isotropic (TRISO) fuel has been studied for the past three to four decades. However, there is no satisfactory explanation for the transport mechanism of Ag in SiC. In this work, the diffusion coefficients of Ag measured and/or estimated in previous studies were reviewed, and then pre-exponential factors and activation energies from the previous experiments were evaluated using Arrhenius equation. The activation energy is 247.4 kJ·mol -1 from Ag paste experiments between two SiC layers produced using fluidized-bed chemical vapor deposition (FBCVD), 125.3 kJ·mol -1 from integral release experiments (annealing of irradiated TRISO fuel), 121.8 kJ·mol -1 from fractional Ag release during irradiation of TRISO fuel in high flux reactor (HFR), and 274.8 kJ·mol -1 from Ag ion implantation experiments, respectively. The activation energy from ion implantation experiments is greater than that from Ag paste, fractional release and integral release, and the activation energy from Ag paste experiments is approximately two times greater than that from integral release experiments and fractional Ag release during the irradiation of TRISO fuel in HFR. The pre-exponential factors are also very different depending on the experimental methods and estimation. From a comparison of the pre-exponential factors and activation energies, it can be analogized that the diffusion mechanism of Ag using ion implantation experiment is different from other experiments, such as a Ag paste experiment, integral release experiments, and heating experiments after irradiating TRISO fuel in HFR. However, the results of this work do not support the long held assumption that Ag release from FBCVD-SiC, used for the coating layer in TRISO fuel, is dominated by grain boundary diffusion. In order to understand in detail the transport mechanism of Ag through the coating layer, FBCVD-SiC in TRISO fuel, a

The coefficients of the damping in the radioactive fall-out

International Nuclear Information System (INIS)

Stofanova, M.; Usacev, S.

1977-01-01

Radioactive fallout is characterized by time and seasonal variations. So far the independent growth of the 3 H, 90 Sr and 14 C fallout maxima was studied separately. The maxima and minima of the total fallout were compared with that of the above mentioned isotopes. Introducing the damping coefficient for monthly fallout, the seasonal and annual damping coefficients made is possible to determine time difference of the maxima of fallout for the individual components, namely: 3 H, 90 Sr and 14 C. Calculation of these coefficients yielded graphs markedly differentiating the maxima of the gross β activities for the years 1959 to 1973 and the said components of fallout. (author)

A parameterization scheme for the x-ray linear attenuation coefficient and energy absorption coefficient.

Science.gov (United States)

Midgley, S M

2004-01-21

A novel parameterization of x-ray interaction cross-sections is developed, and employed to describe the x-ray linear attenuation coefficient and mass energy absorption coefficient for both elements and mixtures. The new parameterization scheme addresses the Z-dependence of elemental cross-sections (per electron) using a simple function of atomic number, Z. This obviates the need for a complicated mathematical formalism. Energy dependent coefficients describe the Z-direction curvature of the cross-sections. The composition dependent quantities are the electron density and statistical moments describing the elemental distribution. We show that it is possible to describe elemental cross-sections for the entire periodic table and at energies above the K-edge (from 6 keV to 125 MeV), with an accuracy of better than 2% using a parameterization containing not more than five coefficients. For the biologically important elements 1 coefficients. At higher energies, the parameterization uses fewer coefficients with only two coefficients needed at megavoltage energies.

Molecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls

Directory of Open Access Journals (Sweden)

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.

Gas/aerosol Partitioning Parameterisation For Global Modelling: A Physical Interpretation of The Relationship Between Activity Coefficients and Relative Humidity

Science.gov (United States)

Metzger, S.; Dentener, F. J.; Lelieveld, J.; Pandis, S. N.

A computationally efficient model (EQSAM) to calculate gas/aerosol partitioning ofsemi-volatile inorganic aerosol components has been developed for use in global- atmospheric chemistry and climate models; presented at the EGS 2001.We introduce and discuss here the physics behind the parameterisation, upon whichthe EQuilib- rium Simplified Aerosol Model EQSAM is based. The parameterisation,which ap- proximates the activity coefficient calculation sufficiently accurately forglobal mod- elling, is based on a method that directly relates aerosol activitycoefficients to the ambient relative humidity, assuming chemical equilibrium.It therefore provides an interesting alternative for the computationally expensiveiterative activity coefficient calculation methods presently used in thermodynamicgas/aerosol equilibrium mod- els (EQMs). The parameterisation can be used,however, also in dynamical models that calculate mass transfer between theliquid/solid aerosol phases and the gas/phase explicitly; dynamical models oftenincorporate an EQM to calculate the aerosol com- position. The gain of theparameterisation is that the entire system of the gas/aerosol equilibrium partitioningcan be solved non-iteratively, a substantial advantage in global modelling.Since we have already demonstrated at the EGS 2001 that EQSAM yields similarresults as current state-of-the-art equilibrium models, we focus here on a dis- cussionof our physical interpretation of the parameterisation; the identification of theparameters needed is crucial. Given the lag of reliable data, the best way tothor- oughly validate the parameterisation for global modelling applications is theimple- mentation in current state-of-the-art gas/aerosol partitioning routines, whichare embe- ded in e.g. a global atmospheric chemistry transport model, by comparingthe results of the parameterisation against the ones based on the widely used activitycoefficient calculation methods (i.e. Bromley, Kussik-Meissner or Pitzer). Then

Solute activity coefficients in dilute aqueous electrolyte mixutes. III. The ternary system HCLO4 + UO2(CLO4)2 + H2O at 250C

International Nuclear Information System (INIS)

Boyd, G.E.

1977-01-01

Isopiestic vapor pressure comparison measurements were conducted with the three-component system HClO 4 + UO 2 (ClO 4 ) 2 + H 2 O in the concentration range between I = 0.05 and 1.9 m. Analysis of the mixture composition and concentration dependence of the osmotic coefficients with the Scatchard neutral-electrolyte and ion-component methods and with the Pitzer ion-component methods gave equally satisfactory results. Prediction of the observed osmotic coefficients by two-component approximations was satisfactory, and the data agreed well with values estimated with a model based on the osmolal fraction. A fair concordance was also found between predicted solute activity coefficients from simple models and values derived from complete treatments which included interaction terms

Adjustment of activity coefficients as a function of changes in temperature, using the SIT

International Nuclear Information System (INIS)

Giffaut, E.; Vitorge, P.; Capdevila, H.

1993-11-01

The aim of this work is to propose and to check approximations to calculate from only a few experimental measurements, ionic strength, I, and temperature, T, influences on Gibbs energy, G, redox formal potential, E, and standard equilibrium constant, K. Series expansions versus T are first used: S and Cp/2T a are typically the -G first and second order terms. In the same way, -ΔH and T 2 ΔCp/2 are the first and second order terms of R in K expansions versus 1/T. This type of approximation is discussed for the E of the M 4+ /M 3+ , MO 2 2+ /MO 2 + and MO 2 (CO 3 ) 3 4- /MO 2 (CO 3 ) 3 5- couples (M = U or Pu) measured from 5 to 70 deg C, for the standard ΔG of some solid U compounds, calculated from 17 to 117 deg C, and for ΔCp, ΔG and Ig K of the CO 2 (aq)/HCO 3 - equilibrium from 0 to 150 deg C. Excess functions, X ex , are then calculated from activity coefficients, γ: enthalpy, H, or heat capacity, Cp, adjustment as a function of I changes is needed only when the γ adjustment as a function of T changes is needed. The SIT coefficient, ε, variations with T, are small and roughly linear for the above redox equilibria and for chloride electrolytes mean γ: first order expansion seems enough to deduce ε, and then the excess functions G ex , S ex and H ex , in this T range; but second order expansion is more consistent to estimate Cp ex . (authors). 25 refs., 3 tabs., 1 fig

Correlation coefficient measurement of the mode-locked laser tones using four-wave mixing.

Science.gov (United States)

Anthur, Aravind P; Panapakkam, Vivek; Vujicic, Vidak; Merghem, Kamel; Lelarge, Francois; Ramdane, Abderrahim; Barry, Liam P

2016-06-01

We use four-wave mixing to measure the correlation coefficient of comb tones in a quantum-dash mode-locked laser under passive and active locked regimes. We study the uncertainty in the measurement of the correlation coefficient of the proposed method.

Determination of air-loop volume and radon partition coefficient for measuring radon in water sample.

Science.gov (United States)

Lee, Kil Yong; Burnett, William C

A simple method for the direct determination of the air-loop volume in a RAD7 system as well as the radon partition coefficient was developed allowing for an accurate measurement of the radon activity in any type of water. The air-loop volume may be measured directly using an external radon source and an empty bottle with a precisely measured volume. The partition coefficient and activity of radon in the water sample may then be determined via the RAD7 using the determined air-loop volume. Activity ratios instead of absolute activities were used to measure the air-loop volume and the radon partition coefficient. In order to verify this approach, we measured the radon partition coefficient in deionized water in the temperature range of 10-30 °C and compared the values to those calculated from the well-known Weigel equation. The results were within 5 % variance throughout the temperature range. We also applied the approach for measurement of the radon partition coefficient in synthetic saline water (0-75 ppt salinity) as well as tap water. The radon activity of the tap water sample was determined by this method as well as the standard RAD-H 2 O and BigBottle RAD-H 2 O. The results have shown good agreement between this method and the standard methods.

Determination of air-loop volume and radon partition coefficient for measuring radon in water sample

International Nuclear Information System (INIS)

Kil Yong Lee; Burnett, W.C.

2013-01-01

A simple method for the direct determination of the air-loop volume in a RAD7 system as well as the radon partition coefficient was developed allowing for an accurate measurement of the radon activity in any type of water. The air-loop volume may be measured directly using an external radon source and an empty bottle with a precisely measured volume. The partition coefficient and activity of radon in the water sample may then be determined via the RAD7 using the determined air-loop volume. Activity ratios instead of absolute activities were used to measure the air-loop volume and the radon partition coefficient. In order to verify this approach, we measured the radon partition coefficient in deionized water in the temperature range of 10-30 deg C and compared the values to those calculated from the well-known Weigel equation. The results were within 5 % variance throughout the temperature range. We also applied the approach for measurement of the radon partition coefficient in synthetic saline water (0-75 ppt salinity) as well as tap water. The radon activity of the tap water sample was determined by this method as well as the standard RAD-H 2 O and BigBottle RAD-H 2 O. The results have shown good agreement between this method and the standard methods. (author)

Determination of molybdate mean ionic activity coefficients for the assessment of radionuclide mobility

International Nuclear Information System (INIS)

Grambow, B.; Mueller, R.; Rother, A.

1992-01-01

Isopiestic tests at 25deg C and solubility tests as temperatures between 22 and 190deg C were used to determine solubility products and activity coefficients in the Nd-Na-Ca-Mg-Cl-MoO 4 -H 2 O system. Pitzer parameters were determined for the binary Na-MoO 4 -H 2 O and Mg-MoO 4 -H 2 O systems, the ternary Na-Cl-MoO 4 -H 2 O and the resiprocal Na-Mg-Cl-MoO 4 -H 2 O system. Solubility products K s0 were determined for MgMoO 4 x5H 2 O, CaMoO 4 x0.2H 2 O and Na 0.5 Nd 0.5 MoO 4 x0.16H 2 O; for the latter two phases the temperature dependence of solubility was determined. Isopiestic tests in concentrated binary and ternary systems with MoO 4 as a main component are consistent with solubility tests, in which MoO 4 is present only as trace component. (orig.)

Weyl q-coefficients for uq(3) and Racah q -coefficients for suq(2)

International Nuclear Information System (INIS)

Asherova, R.M.; Smirnov, Yu.F.; Tolstoy, V.N.

1996-01-01

With the aid of the projection-operator technique, the general analytic expression for the elements of the matrix that relates the U and T bases of an arbitrary finite-dimensional irreducible representation of the uq(3) quantum algebra (Weyl q-coefficients) is obtained for the case where the deformation parameter q is not equal to a square root of unity. The procedure for resummation of q-factorial expressions is used to prove that, modulo phase factors, these Weyl q-coefficients coincide with Racah q-coefficients for the suq(2) quantum algebra. It is also shown that, on the basis of one general formula, the q-analogs of all known general analytic expressions for the 6j symbols (and Racah coefficients) of the Lie algebras of the angular momentum can be obtained by using this resummation procedure. The symmetry properties of these q coefficients are discussed. The result is formulated in the following way: the general formulas for the q-6j symbols (Racah q-coefficients) of the suq(2) quantum algebra are obtained from the general formulas for the conventional 6j symbols (Racah coefficients) of the su(2) Lie algebra by replacing directly all factorials with q-factorials, the symmetry properties of the q-6j symbols being completely coincident with the symmetry properties of the conventional 6j symbols

The Truth About Ballistic Coefficients

OpenAIRE

Courtney, Michael; Courtney, Amy

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.

Determination of Orbiter and Carrier Aerodynamic Coefficients from Load Cell Measurements

Science.gov (United States)

Glenn, G. M.

1976-01-01

A method of determining orbiter and carrier total aerodynamic coefficients from load cell measurements is required to support the inert and the captive active flights of the ALT program. A set of equations expressing the orbiter and carrier total aerodynamic coefficients in terms of the load cell measurements, the sensed dynamics of the Boeing 747 (carrier) aircraft, and the relative geometry of the orbiter/carrier is derived.

Modelling the change in the oxidation coefficient during the aerobic ...

African Journals Online (AJOL)

In this work the aerobic degradation of phenol by acclimated activated sludge was studied. Results demonstrate that while the phenol removal rate by acclimated activated sludge follows the Monod model, the oxygen uptake rate obeys a Haldane-type equation. The phenol oxidation coefficient obtained at different intial ...

Development of database on the distribution coefficient. 1. Collection of the distribution coefficient data

Energy Technology Data Exchange (ETDEWEB)

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)

Estimation of radon emanation coefficient for soil and flyash

International Nuclear Information System (INIS)

Sahu, S.K.; Swarnkar, M.; Ajmal, P.Y.; Pandit, G.G.; Puranik, V.D.

2012-01-01

Since terrestrial materials include radium ( 226 Ra) originating from the decay of uranium ( 238 U), all such materials release radon ( 222 Rn) to varying degrees. When a radium atom decays to radon, the energy generated is strong enough to send the radon atom a distance of about 40 nanometers-this is known as alpha recoil. For a radon atom to escape the radium atom must be within the recoil distance from the grain surface of flyash or soil and the direction of recoil must send the radon atom toward the outside of the grain. Therefore, all of the radon atoms generated by the radium contained in flyash or soil grain are actually not released into pore spaces and mobilized. The fraction of radon atoms generated from radium decay that are released from into flyash or soil pore space is defined as the radon emanation coefficient or emanating power, of the material. Grain size and shape are two of the important factors that control the radon emanation coefficient because they determine in part how much uranium and radium is near enough to the surface of the grain to allow the newly-formed radon to escape into a pore space. In a porous medium, where the radon is in radioactive equilibrium with its parent radium, the emanation coefficient is given by the expression: where C 0 is the undiluted radon activity concentration in the pores of the medium, and C Ra is the radium activity concentration of the sample. The 226 Ra activity concentration of the flyash and soil sample were determined by using the g-spectrometry. C 0 was determined by the can experiment using LR-115 for flyash and soil samples. The C 0 values for flyash and soil samples were found to be 245.7 Bq/m 3 and 714.3 Bq/m 3 respectively. The radon emanation coefficient for flyash was found to be 0.0024 while that for soil was 0.0092. Therefore the soil sample was found to be four times higher radon emanation coefficient than flyash which is in line with the results reported in the literatures. This may suggest

Thermodynamic properties of aqueous hydroxyurea solutions

International Nuclear Information System (INIS)

Kumar, Shekhar; Sinha, Pranay Kumar; Kamachi Mudali, U.; Natarajan, R.

2011-01-01

Hydroxyurea is a novel reductant for uranium-plutonium separation in PUREX process. Little information on its thermophysical properties is available in published literature. In this work, its contributions to aqueous density, apparent molal volume, vapour pressure and thermodynamic water activity values, derived from in-house experiments, are reported. (author)

Extending the Constant Coefficient Solution Technique to Variable Coefficient Ordinary Differential Equations

Science.gov (United States)

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.

On the Kendall Correlation Coefficient

OpenAIRE

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 ...

Correlation coefficients in neutron β-decay

International Nuclear Information System (INIS)

Byrne, J.

1978-01-01

The various angular and polarisation coefficients in neutron decay are the principal sources of information on the β-interaction. Measurements of the electron-neutrino angular correlation coefficient (a), the neutron-spin-electron-momentum correlation coefficient (A), the neutron-spin-neutrino-momentum correlation coefficient (B), and the triple correlation coefficient D and time-reversal invariance are reviewed and the results discussed. (U.K.)

Local organ dose conversion coefficients for angiographic examinations of coronary arteries

International Nuclear Information System (INIS)

Schlattl, H; Zankl, M; Hausleiter, J; Hoeschen, C

2007-01-01

New organ dose conversion coefficients for coronary angiographic interventions are presented, as well as dose distributions and resulting maximal local dose conversion coefficients in the relevant organs. For the Monte Carlo based simulations, voxel models of the human anatomy were employed which represent the average Caucasian adult man and woman as defined by the International Commission on Radiological Protection. In the 21 investigated projections, the mean organ dose conversion coefficients vary from a few 0.01 to 2 mGy(Gy cm 2 ) -1 , depending on the projections. However, especially in portions of the lungs and the active bone marrow, the conversion coefficients can locally amount up to 10 mGy(Gy cm 2 ) -1 , which is half the average conversion coefficient of the skin at the field entrance. In addition to the dose conversion coefficients, the dependence of the patient dose on the projection has been estimated. It could be shown that the patient doses are highest for left anterior oblique views with strong caudal or cranial orientation. Nevertheless, for a large range of image-intensifier positions no significant dose differences could be found

Activity coefficients at infinite dilution of organic solutes in N-alkylpyridinium bis(trifluoromethylsulfonyl)imide ([CnPY][NTf2], n = 2, 4, 5) using gas-liquid chromatography

International Nuclear Information System (INIS)

Yan Peifang; Liu Qingshan; Yang Miao; Liu Xiumei; Tan Zhicheng; Welz-Biermann, Urs

2010-01-01

The activity coefficients at infinite dilution, γ i ∞ for both polar and non-polar solutes in the ionic liquids N-alkylpyridinium bis(trifluoromethylsulfonyl)imide ([C n PY][NTf 2 ], n = 2, 4, 5) have been determined by gas-liquid chromatography using the ionic liquid as the stationary phase. The measurements were carried out at the temperatures from (303 to 353) K. The partial molar excess enthalpies at infinite dilution H i E,∞ of the solutes in the ionic liquids were also derived from the temperature dependence of the γ i ∞ values. The values of the selectivity for the hexane/benzene and cyclohexane/benzene separation problems were calculated from experimental infinite dilution activity coefficient values and compared to the other ionic liquids, taken from the recent literatures.

Isopiestic determination of the osmotic and activity coefficients of the {yKCl + (1 - y)K2HPO4}(aq) system at T = 298.15 K

International Nuclear Information System (INIS)

Popovic, Daniela Z.; Miladinovic, Jelena; Todorovic, Milica D.; Zrilic, Milorad M.; Rard, Joseph A.

2011-01-01

Highlights: → Isopiestic measurements were made for {yKCl + (1 - y)K 2 HPO 4 }(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 K 2 HPO 4 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 CaCl 2 (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 HPO 4 2- (aq) and, consequently, no previous measurements are available for comparison with the present results. The present study yields Cl - HPO 4 2- 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.

Estimating temperature reactivity coefficients by experimental procedures combined with isothermal temperature coefficient measurements and dynamic identification

International Nuclear Information System (INIS)

Tsuji, Masashi; Aoki, Yukinori; Shimazu, Yoichiro; Yamasaki, Masatoshi; Hanayama, Yasushi

2006-01-01

A method to evaluate the moderator coefficient (MTC) and the Doppler coefficient through experimental procedures performed during reactor physics tests of PWR power plants is proposed. This method combines isothermal temperature coefficient (ITC) measurement experiments and reactor power transient experiments at low power conditions for dynamic identification. In the dynamic identification, either one of temperature coefficients can be determined in such a way that frequency response characteristics of the reactivity change observed by a digital reactivity meter is reproduced from measured data of neutron count rate and the average coolant temperature. The other unknown coefficient can also be determined by subtracting the coefficient obtained from the dynamic identification from ITC. As the proposed method can directly estimate the Doppler coefficient, the applicability of the conventional core design codes to predict the Doppler coefficient can be verified for new types of fuels such as mixed oxide fuels. The digital simulation study was carried out to show the feasibility of the proposed method. The numerical analysis showed that the MTC and the Doppler coefficient can be estimated accurately and even if there are uncertainties in the parameters of the reactor kinetics model, the accuracies of the estimated values are not seriously impaired. (author)

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

International Nuclear Information System (INIS)

Linjun, Xie; Guohong, Xue; Ming, Zhang

2016-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-08-01

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

Measuring of heat transfer coefficient

DEFF Research Database (Denmark)

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 heat transfer coefficient for a wide range of interface conditions in hot and warm forging processes. Subtask 3.4.2 Measurement of heat transfer coefficient The objective of subtask 3.4.2 is to determine heat transfer values for different interface conditions reflecting those typically operating in hot...

Clustering Coefficients for Correlation Networks

Directory of Open Access Journals (Sweden)

Naoki Masuda

2018-03-01

Full Text Available Graph theory is a useful tool for deciphering structural and functional networks of the brain on various spatial and temporal scales. The clustering coefficient quantifies the abundance of connected triangles in a network and is a major descriptive statistics of networks. For example, it finds an application in the assessment of small-worldness of brain networks, which is affected by attentional and cognitive conditions, age, psychiatric disorders and so forth. However, it remains unclear how the clustering coefficient should be measured in a correlation-based network, which is among major representations of brain networks. In the present article, we propose clustering coefficients tailored to correlation matrices. The key idea is to use three-way partial correlation or partial mutual information to measure the strength of the association between the two neighboring nodes of a focal node relative to the amount of pseudo-correlation expected from indirect paths between the nodes. Our method avoids the difficulties of previous applications of clustering coefficient (and other measures in defining correlational networks, i.e., thresholding on the correlation value, discarding of negative correlation values, the pseudo-correlation problem and full partial correlation matrices whose estimation is computationally difficult. For proof of concept, we apply the proposed clustering coefficient measures to functional magnetic resonance imaging data obtained from healthy participants of various ages and compare them with conventional clustering coefficients. We show that the clustering coefficients decline with the age. The proposed clustering coefficients are more strongly correlated with age than the conventional ones are. We also show that the local variants of the proposed clustering coefficients (i.e., abundance of triangles around a focal node are useful in characterizing individual nodes. In contrast, the conventional local clustering coefficients

Clustering Coefficients for Correlation Networks.

Science.gov (United States)

Masuda, Naoki; Sakaki, Michiko; Ezaki, Takahiro; Watanabe, Takamitsu

2018-01-01

Graph theory is a useful tool for deciphering structural and functional networks of the brain on various spatial and temporal scales. The clustering coefficient quantifies the abundance of connected triangles in a network and is a major descriptive statistics of networks. For example, it finds an application in the assessment of small-worldness of brain networks, which is affected by attentional and cognitive conditions, age, psychiatric disorders and so forth. However, it remains unclear how the clustering coefficient should be measured in a correlation-based network, which is among major representations of brain networks. In the present article, we propose clustering coefficients tailored to correlation matrices. The key idea is to use three-way partial correlation or partial mutual information to measure the strength of the association between the two neighboring nodes of a focal node relative to the amount of pseudo-correlation expected from indirect paths between the nodes. Our method avoids the difficulties of previous applications of clustering coefficient (and other) measures in defining correlational networks, i.e., thresholding on the correlation value, discarding of negative correlation values, the pseudo-correlation problem and full partial correlation matrices whose estimation is computationally difficult. For proof of concept, we apply the proposed clustering coefficient measures to functional magnetic resonance imaging data obtained from healthy participants of various ages and compare them with conventional clustering coefficients. We show that the clustering coefficients decline with the age. The proposed clustering coefficients are more strongly correlated with age than the conventional ones are. We also show that the local variants of the proposed clustering coefficients (i.e., abundance of triangles around a focal node) are useful in characterizing individual nodes. In contrast, the conventional local clustering coefficients were strongly

Clustering Coefficients for Correlation Networks

Science.gov (United States)

Masuda, Naoki; Sakaki, Michiko; Ezaki, Takahiro; Watanabe, Takamitsu

2018-01-01

Graph theory is a useful tool for deciphering structural and functional networks of the brain on various spatial and temporal scales. The clustering coefficient quantifies the abundance of connected triangles in a network and is a major descriptive statistics of networks. For example, it finds an application in the assessment of small-worldness of brain networks, which is affected by attentional and cognitive conditions, age, psychiatric disorders and so forth. However, it remains unclear how the clustering coefficient should be measured in a correlation-based network, which is among major representations of brain networks. In the present article, we propose clustering coefficients tailored to correlation matrices. The key idea is to use three-way partial correlation or partial mutual information to measure the strength of the association between the two neighboring nodes of a focal node relative to the amount of pseudo-correlation expected from indirect paths between the nodes. Our method avoids the difficulties of previous applications of clustering coefficient (and other) measures in defining correlational networks, i.e., thresholding on the correlation value, discarding of negative correlation values, the pseudo-correlation problem and full partial correlation matrices whose estimation is computationally difficult. For proof of concept, we apply the proposed clustering coefficient measures to functional magnetic resonance imaging data obtained from healthy participants of various ages and compare them with conventional clustering coefficients. We show that the clustering coefficients decline with the age. The proposed clustering coefficients are more strongly correlated with age than the conventional ones are. We also show that the local variants of the proposed clustering coefficients (i.e., abundance of triangles around a focal node) are useful in characterizing individual nodes. In contrast, the conventional local clustering coefficients were strongly

Form of multicomponent Fickian diffusion coefficients matrix

International Nuclear Information System (INIS)

Wambui Mutoru, J.; Firoozabadi, Abbas

2011-01-01

Highlights: → Irreversible thermodynamics establishes form of multicomponent diffusion coefficients. → Phenomenological coefficients and thermodynamic factors affect sign of diffusion coefficients. → Negative diagonal elements of diffusion coefficients matrix can occur in non-ideal mixtures. → Eigenvalues of the matrix of Fickian diffusion coefficients may not be all real. - Abstract: The form of multicomponent Fickian diffusion coefficients matrix in thermodynamically stable mixtures is established based on the form of phenomenological coefficients and thermodynamic factors. While phenomenological coefficients form a symmetric positive definite matrix, the determinant of thermodynamic factors matrix is positive. As a result, the Fickian diffusion coefficients matrix has a positive determinant, but its elements - including diagonal elements - can be negative. Comprehensive survey of reported diffusion coefficients data for ternary and quaternary mixtures, confirms that invariably the determinant of the Fickian diffusion coefficients matrix is positive.

Determination of the gas-to-membrane mass transfer coefficient in a catalytic membrane reactor

NARCIS (Netherlands)

Veldsink, J.W.; Versteeg, G.F.; Swaaij, W.P.M. van

1995-01-01

A novel method to determine the external mass transfer coefficient in catalytic membrane reactors (Sloot et al., 1992a, b) was presented in this study. In a catalytically active membrane reactor, in which a very fast reaction occurs, the external transfer coefficient can conveniently be measured by

Assorted interactions of amino acids prevailing in aqueous vitamin C solutions probed by physicochemical and ab-initio contrivances

Science.gov (United States)

Das, Koyeli; Roy, Milan Chandra; Rajbanshi, Biplab; Roy, Mahendra Nath

2017-11-01

Qualitative and quantitative analysis of molecular interaction prevailing in tyrosine and tryptophan in aqueous solution of vitamin C have been probed by thermophysical properties. The apparent molar volume (ϕV), viscosity B-coefficient, molal refraction (RM) of tyrosine and tryptophan have been studied in aqueous vitamin C solutions at diverse temperatures via Masson equation which deduced solute-solvent and solute-solute interactions, respectively. Spectroscopic study along with physicochemical and computational techniques provides lots of interesting and highly significant insights of the model biological systems. The overall results established strong solute-solvent interactions between studied amino acids and vitamin C mixture in the ternary solutions.

Formation and transformations of radicals in frozen aqueous solutions of components of nucleic acids and H3PO4

International Nuclear Information System (INIS)

Minkhadzhidinova, D.R.; Chefranova, O.A.; Sharpatyj, V.A.

1977-01-01

Radiolysis of frozen aqueous solutions of 6-16 M H 3 PO 4 and 5 M NaH 2 PO 4 was studied, as well as radiolysis of these systems in the presence of nitrous bases and glucose. In aqueous solutions of H 3 PO 4 and NaH 2 PO 4 irradiated at 77 K, two groups of radicals formed as a result of interaction of the oxidative component of radiolysis of water with phosphate ions were identified. Their photolytic properties were studied. Primary products of radiolysis of the nitrous bases in phosphoric- acid solutions are anion- and cation-radicals. The molal absorption coefficients of the particles were determined

Rate coefficients for hydrogen abstraction reaction of pinonaldehyde

Indian Academy of Sciences (India)

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

Sabine absorption coefficients to random incidence absorption coefficients

DEFF Research Database (Denmark)

Jeong, Cheol-Ho

2014-01-01

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...

Influences of the chemical structure of entrainers on the activity coefficients in presence of biodiesel

International Nuclear Information System (INIS)

Mäder, A; Fleischmann, A; Fang, Ye; Krahl, J; Ruck, W

2012-01-01

In this work we analyzed the strength of the intermolecular forces between biodiesel and the entrainer and their influence on the entrainer's ability to interact with biodiesel. Furthermore we investigated the influence of the chemical structure of an entrainer to the interaction with biodiesel. For this purpose the activity coefficients γ ∞ at infinite dilution of acids, aldehydes, ketones and alcohols in biodiesel were measured with the method of headspace gas chromatography (HSGC). Short-chained acids showed the highest interaction of the analyzed entrainers caused by their ability to build hydrogen bonds with biodiesel. Increased chain length of the acids cause reduced interaction with biodiesel, which is mainly due to the higher obstruction of the acid molecule and therefore the reduced ability to build hydrogen bonds with biodiesel. Aldehydes, ketones and alcohols showed lower interaction with biodiesel compared to the acids. Longer-chained alcohols showed increased interaction with biodiesel due to the raised London Forces and an inductive +I effect of the molecule chain.

New representation of water activity based on a single solute specific constant to parameterize the hygroscopic growth of aerosols in atmospheric models

Directory of Open Access Journals (Sweden)

S. Metzger

2012-06-01

Full Text Available Water activity is a key factor in aerosol thermodynamics and hygroscopic growth. We introduce a new representation of water activity (a_w, which is empirically related to the solute molality (μ_s through a single solute specific constant, ν_i. Our approach is widely applicable, considers the Kelvin effect and covers ideal solutions at high relative humidity (RH, including cloud condensation nuclei (CCN activation. It also encompasses concentrated solutions with high ionic strength at low RH such as the relative humidity of deliquescence (RHD. The constant ν_i can thus be used to parameterize the aerosol hygroscopic growth over a wide range of particle sizes, from nanometer nucleation mode to micrometer coarse mode particles. In contrast to other a_w-representations, our ν_i factor corrects the solute molality both linearly and in exponent form x · a^x. We present four representations of our basic a_w-parameterization at different levels of complexity for different a_w-ranges, e.g. up to 0.95, 0.98 or 1. ν_i is constant over the selected a_w-range, and in its most comprehensive form, the parameterization describes the entire a_w range (0–1. In this work we focus on single solute solutions. ν_i can be pre-determined with a root-finding method from our water activity representation using an a_w−μ_s data pair, e.g. at solute saturation using RHD and solubility measurements. Our a_w and supersaturation (Köhler-theory results compare well with the thermodynamic reference model E-AIM for the key compounds NaCl and (NH₄₂SO₄ relevant for CCN modeling and calibration studies. Envisaged applications include regional and global atmospheric chemistry and

Transport Coefficients of Fluids

CERN Document Server

Eu, Byung Chan

2006-01-01

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

Energy coefficients for a propeller series

DEFF Research Database (Denmark)

Olsen, Anders Smærup

2004-01-01

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

A drying coefficient for building materials

DEFF Research Database (Denmark)

Scheffler, Gregor Albrecht; Plagge, Rudolf

2009-01-01

coefficient is defined which can be determined based on measured drying data. The correlation of this coefficient with the water absorption and the vapour diffusion coefficient is analyzed and its additional information content is critically challenged. As result, a drying coefficient has been derived......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...

Partition coefficient n-octanol/water of propranolol and atenolol at different temperatures: Experimental and theoretical studies

International Nuclear Information System (INIS)

Mohsen-Nia, M.; Ebrahimabadi, A.H.; Niknahad, B.

2012-01-01

Highlights: ► n-Octanol/water partition coefficients of propranolol and atenolol were measured. ► The effect of temperature on the partition coefficient was studied. ► The equilibrium data were correlated using the NRTL and UNIQUAC activity models. ► The binary interaction parameters of the activity models were reported. ► It is concluded that propranolol is more hydrophobic than the atenolol at 298.15 K. - Abstract: The n-octanol/water partition coefficients of propranolol and atenolol were experimentally determined by ultraviolet (UV) spectroscopy at T = (298.15, 310.15 and 314.15) K. All measurements were made at the maximum wavelength corresponding to maximum absorption. The results showed that the n-octanol/water partition coefficients of propranolol and atenolol increase with the increase of temperature. The experimental data of this work were also used to examine the phase equilibrium correlating capability of some liquid-phase models. The equilibrium experimental data were correlated using the NRTL and UNIQUAC activity coefficient models and the binary interaction parameters were reported. The average root-mea n-square deviations (RMSD) between the experimental and calculated mass fractions of the (n-octanol + propranolol + water) and (n-octanol + atenolol + water) systems were determined. From the partition coefficients obtained, it is concluded that propranolol (log P ow = 3.12 ± 0.14) is more hydrophobic than the atenolol (log P ow = 0.16 ± 0.01) at T = 298.15 K.

Hydrolysis of cupric chloride in aqueous ammoniacal ammonium chloride solutions

Directory of Open Access Journals (Sweden)

Limpo, J. L.

1995-06-01

Full Text Available Cupric solubility in the CuCl₂-NH₄Cl-NH₃-H₂O system for chloride concentrations lower than 4 molal in the temperature range 25-60 °C was studied. The experimental results show that for chloride concentration between 3.0 and 1.0 molal the cupric solubility is determined by the solubility of the cupric hydroxychloride Cu(OH_1.5Cl_0.5. For a chloride concentration value of 4.0 molal, there are two cupric compounds, the hydroxychloride Cu(OH_1.5Cl_0.5 or the diammine chloride Cu(NH₃₂Cl₂, on which the solubility of Cu(II depends, according to the temperature and the value of the ratio [NH₃]_Total/[Cu]_Total.

Se estudia la solubilidad del Cu(II en el sistema CuCl₂-NH₄Cl-NH₃-H₂O para concentraciones de cloruro inferiores a 4 molal en el intervalo de temperaturas 25-60 °C. Los resultados experimentales muestran que, para concentraciones de cloruros comprendidas entre 3,0 y 1,0 molal, la solubilidad cúprica viene determinada por la solubilidad del hidroxicloruro cúprico, Cu(OH_1.5Cl_0.5. Para concentraciones de cloruro 4,0 molal, existen dos compuestos cúpricos, el hidroxicloruro, Cu(OH_1.5Cl_0.5 o el cloruro de diamina, Cu(NH₃₂Cl₂, de los que, de acuerdo con la temperatura y con el valor de la relación [NH₃]_Total/[Cu]_Total depende la solubilidad del Cu(II.

Quadrature formulas for Fourier coefficients

KAUST Repository

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.

Pourbaix Diagrams for Copper in 5 m Chloride Solution

International Nuclear Information System (INIS)

Beverskog, Bjoern; Pettersson, Sven-Olof

2002-12-01

Pourbaix diagrams for the copper in 5 molal chlorine at 5-100 deg C have been calculated. Predominance diagrams for dissolved copper containing species have also been calculated. Two different total concentrations of dissolved copper, 10 -4 and 10 -6 molal, have been used in the calculations. ChIoride is the predominating chlorine species in aqueous solutions. Therefore Pourbaix diagrams for chlorine can be used to discuss the effect of chloride solutions on the corrosion behavior of a metal. Presence of chloride increases the corrosion regions of copper at the expense of the immunity and passivity regions in the Pourbaix diagrams. Copper corrodes in 5 molal chloride by formation Of CuCl 3 2- in acid and alkaline solutions. At higher potentials in acid solutions CuCl 3 2- is oxidized to CuCl 2 (aq), which at increasing potentials can form CuCI + , Cu 2+ or CuClO 3 + . Copper passivates by formation of Cu 2 O(cr), CuO(cr), or CUO 2 3 Cu(OH) 2 (s). Cu 2 O(cr) does not form at [Cu(aq)] tot = 10 -6 molal in 5 m C1-, which results in a corrosion area between the immunity and passivity areas. Copper at the anticipated repository potentials and pH corrodes at 100 deg C at [Cu(aq)] tot = 10 -4 molal and at 80-100 deg C at [Cu(aq)] tot = 10 -6 molal. Copper at the anticipated repository potentials and pH can corrode at 80 deg C at [Cu(aq)] tot = 10 -4 molal and at 50 deg C at [Cu(aq)] tot = 10 -6 molal. The bentonite clay and copper canisters in the deep repository can be considered as a 'closed' system from macroscopic point of view. The clay barrier limits both inward diffusion of oxygen and aggressive anions as well as outward diffusion of corrosion products from the canisters. Both diffusion phenomena will drive the corrosion potential into the immunity area of the Pourbaix diagram for copper. The corrosion will thereby stop by an automatic mechanism. However, this is only valid if no macro cracks occur in the clay. The auto-stop is valid for the initial, main and

Measurement of Activity Coefficients of Solvents in Poly ( ethylene oxide ) Using Gas-Chromatographic Method and Correlation by Polymer-ASOG; Poriechirenokishido chu no yobai katsuryo keisu no gasukuromatogurafu ho ni yoru sokutei to Polymer-ASOG ni yoru sokan

Energy Technology Data Exchange (ETDEWEB)

Tochigi, K.; Kurita, S.; Ohashi, M. [Yuki Gosei Kogyo Co. LTd., (Japan); Kojima, K. [Nihon University, Tokyo (Japan). Department of Industrial Chemistry

1997-09-01

Infinite dilution activity coefficients (353.15-393.15 K) of six solvents (benzene, toluene, p-xylene, cyclohexane, acetone and methylethylketone) and activity coefficient at finite concentrations (353.15 K, 373.15 K) of these solvents in poly (ethylene oxide) are measured using gas-chromatographic method. The experimental data are then correlated by a polymer-ASOG model. 18 refs., 2 figs., 3 tabs.

Reproducibility of The Random Incidence Absorption Coefficient Converted From the Sabine Absorption Coefficient

DEFF Research Database (Denmark)

Jeong, Cheol-Ho; Chang, Ji-ho

2015-01-01

largely depending on the test room. Several conversion methods for porous absorbers from the Sabine absorption coefficient to the random incidence absorption coefficient were suggested by considering the finite size of a test specimen and non-uniformly incident energy onto the specimen, which turned out...... resistivity optimization outperforms the surface impedance optimization in terms of the reproducibility....

Coefficients of distribution and accumulation of K, Rb, Cs and 137Cs in the intensive poultry breeding cycle

International Nuclear Information System (INIS)

Djuric, G.; Ajdacic, N.; Institut za Nuklearne Nauke Boris Kidric, Belgrade

1984-01-01

The concentration of K,Rb,Cs and the activity level of Cs-137 in samples from the intensive poultry breeding cycle (feed, meat, eggs), under the condition of chronic alimentary contamination is presented. Concentrations of Cs and Rb were determined by non-destructive neutron activation analysis, concentration of K by atomic absorption flame photometry and activity of Cs-137 by gamma spectrometric analysis. On the basis of these results, coefficients of distribution and accumulation were calculated. The distribution coefficients of the analysed stable isotopes in meat have values close to 1, whereas for various parts of egg these coefficients vary between 0.5 and 1.5. Significant differences in Cs-137 distribution in various parts of egg were established. The values of accumulation coefficients indicate that all analysed elements selectively accumulate in the meat of young birds (broilers), and Cs-137 accumulates in the egg white as well. (orig.)

Dynamics analysis of SIR epidemic model with correlation coefficients and clustering coefficient in networks.

Science.gov (United States)

Zhang, Juping; Yang, Chan; Jin, Zhen; Li, Jia

2018-07-14

In this paper, the correlation coefficients between nodes in states are used as dynamic variables, and we construct SIR epidemic dynamic models with correlation coefficients by using the pair approximation method in static networks and dynamic networks, respectively. Considering the clustering coefficient of the network, we analytically investigate the existence and the local asymptotic stability of each equilibrium of these models and derive threshold values for the prevalence of diseases. Additionally, we obtain two equivalent epidemic thresholds in dynamic networks, which are compared with the results of the mean field equations. Copyright © 2018 Elsevier Ltd. All rights reserved.

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

Science.gov (United States)

Akpinar, Ebru Kavak; Toraman, Seda

2016-10-01

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

The coefficients of the damping in the radioactive fall-out

International Nuclear Information System (INIS)

Stofanova, N.; Usacev, S.

1977-01-01

Radioactive fallout is characterized by time and seasonal variations. So far the independent growth of mysimum 3 H, 90 Sr and 14 C fallout has been followed. The maxima and minima of the total fallout were compared with the above-mentioned isotopes. By introducing monthly, seasonal and annual damping coefficients, it was possible to determine the time difference of the maxima of the fallout for the individual components, namely 3 H, 90 Sr and 14 C. By calculating the coefficients, graphs were compiled showing the difference in the maxima of the summation β activities for the years 1959 to 1973 and the difference of the said components of fallout. (author)

Standards for Standardized Logistic Regression Coefficients

Science.gov (United States)

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…

Variation in aerodynamic coefficients with altitude

Science.gov (United States)

Shahid, Faiza; Hussain, Mukkarum; Baig, Mirza Mehmood; Haq, Ihtram ul

Precise aerodynamics performance prediction plays key role for a flying vehicle to get its mission completed within desired accuracy. Aerodynamic coefficients for same Mach number can be different at different altitude due to difference in Reynolds number. Prediction of these aerodynamics coefficients can be made through experiments, analytical solution or Computational Fluid Dynamics (CFD). Advancements in computational power have generated the concept of using CFD as a virtual Wind Tunnel (WT), hence aerodynamic performance prediction in present study is based upon CFD (numerical test rig). Simulations at different altitudes for a range of Mach numbers with zero angle of attack are performed to predict axial force coefficient behavior with altitude (Reynolds number). Similar simulations for a fixed Mach number '3' and a range of angle of attacks are also carried out to envisage the variation in normal force and pitching moment coefficients with altitude (Reynolds number). Results clearly depict that the axial force coefficient is a function of altitude (Reynolds number) and increase as altitude increases, especially for subsonic region. Variation in axial force coefficient with altitude (Reynolds number) slightly increases for larger values of angle of attacks. Normal force and pitching moment coefficients do not depend on altitude (Reynolds number) at smaller values of angle of attacks but show slight decrease as altitude increases. Present study suggests that variation of normal force and pitching moment coefficients with altitude can be neglected but the variation of axial force coefficient with altitude should be considered for vehicle fly in dense atmosphere. It is recommended to continue this study to more complex configurations for various Mach numbers with side slip and real gas effects.

Optimized Finite-Difference Coefficients for Hydroacoustic Modeling

Science.gov (United States)

Preston, L. A.

2014-12-01

Responsible utilization of marine renewable energy sources through the use of current energy converter (CEC) and wave energy converter (WEC) devices requires an understanding of the noise generation and propagation from these systems in the marine environment. Acoustic noise produced by rotating turbines, for example, could adversely affect marine animals and human-related marine activities if not properly understood and mitigated. We are utilizing a 3-D finite-difference acoustic simulation code developed at Sandia that can accurately propagate noise in the complex bathymetry in the near-shore to open ocean environment. As part of our efforts to improve computation efficiency in the large, high-resolution domains required in this project, we investigate the effects of using optimized finite-difference coefficients on the accuracy of the simulations. We compare accuracy and runtime of various finite-difference coefficients optimized via criteria such as maximum numerical phase speed error, maximum numerical group speed error, and L-1 and L-2 norms of weighted numerical group and phase speed errors over a given spectral bandwidth. We find that those coefficients optimized for L-1 and L-2 norms are superior in accuracy to those based on maximal error and can produce runtimes of 10% of the baseline case, which uses Taylor Series finite-difference coefficients at the Courant time step limit. We will present comparisons of the results for the various cases evaluated as well as recommendations for utilization of the cases studied. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Implications of NGA for NEHRP site coefficients

Science.gov (United States)

Borcherdt, Roger D.

2012-01-01

Three proposals are provided to update tables 11.4-1 and 11.4-2 of Minimum Design Loads for Buildings and Other Structures (7-10), by the American Society of Civil Engineers (2010) (ASCE/SEI 7-10), with site coefficients implied directly by NGA (Next Generation Attenuation) ground motion prediction equations (GMPEs). Proposals include a recommendation to use straight-line interpolation to infer site coefficients at intermediate values of ̅vs (average shear velocity). Site coefficients are recommended to ensure consistency with ASCE/SEI 7-10 MCER (Maximum Considered Earthquake) seismic-design maps and simplified site-specific design spectra procedures requiring site classes with associated tabulated site coefficients and a reference site class with unity site coefficients. Recommended site coefficients are confirmed by independent observations of average site amplification coefficients inferred with respect to an average ground condition consistent with that used for the MCER maps. The NGA coefficients recommended for consideration are implied directly by the NGA GMPEs and do not require introduction of additional models.

Relationship between thermal expansion coefficient and glass transition temperature in metallic glasses

International Nuclear Information System (INIS)

Kato, H.; Chen, H.-S.; Inoue, A.

2008-01-01

The thermal expansion coefficients of 13 metallic glasses were measured using a thermo-mechanical analyser. A unique correlation was found between the linear thermal expansion coefficient and the glass transition temperature-their product is nearly constant ∼8.24 x 10 -3 . If one assumes the Debye expression for thermal activation, the total linear thermal expansion up to glass transition temperature (T g ) is reduced to 6 x 10 -3 , nearly 25% of that at the fusion of pure metals

Determination of the diffusion coefficient and solubility of radon in plastics.

Science.gov (United States)

Pressyanov, D; Georgiev, S; Dimitrova, I; Mitev, K; Boshkova, T

2011-05-01

This paper describes a method for determination of the diffusion coefficient and the solubility of radon in plastics. The method is based on the absorption and desorption of radon in plastics. Firstly, plastic specimens are exposed for controlled time to referent (222)Rn concentrations. After exposure, the activity of the specimens is followed by HPGe gamma spectrometry. Using the mathematical algorithm described in this report and the decrease of activity as a function of time, the diffusion coefficient can be determined. In addition, if the referent (222)Rn concentration during the exposure is known, the solubility of radon can be determined. The algorithm has been experimentally applied for different plastics. The results show that this approach allows the specified quantities to be determined with a rather high accuracy-depending on the quality of the counting equipment, it can be better than 10 %.

Probabilistic optimization of safety coefficients

International Nuclear Information System (INIS)

Marques, M.; Devictor, N.; Magistris, F. de

1999-01-01

This article describes a reliability-based method for the optimization of safety coefficients defined and used in design codes. The purpose of the optimization is to determine the partial safety coefficients which minimize an objective function for sets of components and loading situations covered by a design rule. This objective function is a sum of distances between the reliability of the components designed using the safety coefficients and a target reliability. The advantage of this method is shown on the examples of the reactor vessel, a vapour pipe and the safety injection circuit. (authors)

Estimation of the simple correlation coefficient.

Science.gov (United States)

Shieh, Gwowen

2010-11-01

This article investigates some unfamiliar properties of the Pearson product-moment correlation coefficient for the estimation of simple correlation coefficient. Although Pearson's r is biased, except for limited situations, and the minimum variance unbiased estimator has been proposed in the literature, researchers routinely employ the sample correlation coefficient in their practical applications, because of its simplicity and popularity. In order to support such practice, this study examines the mean squared errors of r and several prominent formulas. The results reveal specific situations in which the sample correlation coefficient performs better than the unbiased and nearly unbiased estimators, facilitating recommendation of r as an effect size index for the strength of linear association between two variables. In addition, related issues of estimating the squared simple correlation coefficient are also considered.

Variation in aerodynamic coefficients with altitude

Directory of Open Access Journals (Sweden)

Faiza Shahid

Full Text Available Precise aerodynamics performance prediction plays key role for a flying vehicle to get its mission completed within desired accuracy. Aerodynamic coefficients for same Mach number can be different at different altitude due to difference in Reynolds number. Prediction of these aerodynamics coefficients can be made through experiments, analytical solution or Computational Fluid Dynamics (CFD. Advancements in computational power have generated the concept of using CFD as a virtual Wind Tunnel (WT, hence aerodynamic performance prediction in present study is based upon CFD (numerical test rig. Simulations at different altitudes for a range of Mach numbers with zero angle of attack are performed to predict axial force coefficient behavior with altitude (Reynolds number. Similar simulations for a fixed Mach number ‘3’ and a range of angle of attacks are also carried out to envisage the variation in normal force and pitching moment coefficients with altitude (Reynolds number. Results clearly depict that the axial force coefficient is a function of altitude (Reynolds number and increase as altitude increases, especially for subsonic region. Variation in axial force coefficient with altitude (Reynolds number slightly increases for larger values of angle of attacks. Normal force and pitching moment coefficients do not depend on altitude (Reynolds number at smaller values of angle of attacks but show slight decrease as altitude increases. Present study suggests that variation of normal force and pitching moment coefficients with altitude can be neglected but the variation of axial force coefficient with altitude should be considered for vehicle fly in dense atmosphere. It is recommended to continue this study to more complex configurations for various Mach numbers with side slip and real gas effects. Keywords: Mach number, Reynolds number, Blunt body, Altitude effect, Angle of attacks

Anomalous Seebeck coefficient in boron carbides

International Nuclear Information System (INIS)

Aselage, T.L.; Emin, D.; Wood, C.; Mackinnon, I.D.R.; Howard, I.A.

1987-01-01

Boron carbides exhibit an anomalously large Seebeck coefficient with a temperature coefficient that is characteristic of polaronic hopping between inequivalent sites. The inequivalence in the sites is associated with disorder in the solid. The temperature dependence of the Seebeck coefficient for materials prepared by different techniques provides insight into the nature of the disorder

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

Directory of Open Access Journals (Sweden)

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.

Activity coefficients and excess Gibbs' free energy of some binary mixtures formed by p-cresol at 95.23 kPa

Energy Technology Data Exchange (ETDEWEB)

Prasad, T.E. Vittal [Properties Group, Chemical Engineering Laboratory, Indian Institute of Chemical Technology, Hyderabad 500 007 (India); Venkanna, N. [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Kumar, Y. Naveen [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Ashok, K. [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Sirisha, N.M. [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Prasad, D.H.L. [Properties Group, Chemical Engineering Laboratory, Indian Institute of Chemical Technology, Hyderabad 500 007 (India)]. E-mail: dasika@iict.res.in

2007-07-15

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 {sub 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.

Gini coefficient as a life table function

Directory of Open Access Journals (Sweden)

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

Determination of the surface drag coefficient

DEFF Research Database (Denmark)

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

2001-01-01

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

The solubility and diffusion coefficient of helium in uranium dioxide

International Nuclear Information System (INIS)

Nakajima, Kunihisa; Serizawa, Hiroyuki; Shirasu, Noriko; Haga, Yoshinori; Arai, Yasuo

2011-01-01

Highlights: ► The solubility and diffusivity of He in single-crystal UO 2 were determined. ► The determined He solubility lay within the scatter of the available data. ► The determined He diffusivity was in good agreement with recent experimental data. ► The He behavior was analyzed in terms of a simple interstitial diffusion mechanism. ► The experimental diffusivity was much lower than that analyzed theoretically. - Abstract: The solubility and diffusion coefficient of helium in the single-crystal UO 2 samples were determined by a Knudsen-effusion mass-spectrometric method. The measured helium solubilities were found to lie within the scatter of the available data, but to be much lower than those for the polycrystalline samples. The diffusion analysis was conducted based on a hypothetical equivalent sphere model and the simple Fick’s law. The helium diffusion coefficient was determined by using the pre-exponential factor and activation energy as the fitting parameters for the measured and calculated fractional releases of helium. The optimized diffusion coefficients were in good agreement with those obtained by a nuclear reaction method reported in the past. It was also found that the pre-exponential factors of the determined diffusion coefficients were much lower than those analyzed in terms of a simple interstitial diffusion mechanism.

The Atmospherically Important Reaction of Hydroxyl Radicals with Methyl Nitrate: A Theoretical Study Involving the Calculation of Reaction Mechanisms, Enthalpies, Activation Energies, and Rate Coefficients.

Science.gov (United States)

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

2017-09-07

A theoretical study, involving the calculation of reaction enthalpies, activation energies, mechanisms, and rate coefficients, was made of the reaction of hydroxyl radicals with methyl nitrate, an important process for methyl nitrate removal in the earth's atmosphere. Four reaction channels were considered: formation of H 2 O + CH 2 ONO 2 , CH 3 OOH + NO 2 , CH 3 OH + NO 3 , and CH 3 O + HNO 3 . For all channels, geometry optimization and frequency calculations were performed at the M06-2X/6-31+G** level, while relative energies were improved at the UCCSD(T*)-F12/CBS level. The major channel is found to be the H abstraction channel, to give the products H 2 O + CH 2 ONO 2 . The reaction enthalpy (ΔH 298 K RX ) of this channel is computed as -17.90 kcal mol -1 . Although the other reaction channels are also exothermic, their reaction barriers are high (>24 kcal mol -1 ), and therefore these reactions do not contribute to the overall rate coefficient in the temperature range considered (200-400 K). Pathways via three transition states were identified for the H abstraction channel. Rate coefficients were calculated for these pathways at various levels of variational transition state theory including tunneling. The results obtained are used to distinguish between two sets of experimental rate coefficients, measured in the temperature range of 200-400 K, one of which is approximately an order of magnitude greater than the other. This comparison, as well as the temperature dependence of the computed rate coefficients, shows that the lower experimental values are favored. The implications of the results to atmospheric chemistry are discussed.

Study of transport coefficients of nanodiamond nanofluids

Science.gov (United States)

Pryazhnikov, M. I.; Minakov, A. V.; Guzei, D. V.

2017-09-01

Experimental data on the thermal conductivity coefficient and viscosity coefficient of nanodiamond nanofluids are presented. Distilled water and ethylene glycol were used as the base fluid. Dependences of transport coefficients on concentration are obtained. It was shown that the thermal conductivity coefficient increases with increasing nanodiamonds concentration. It was shown that base fluids properties and nanodiamonds concentration affect on the rheology of nanofluids.

Estimation of abraham solvation equation coefficients for hydrogen bond formation from abraham solvation parameters for solute activity and basicity

NARCIS (Netherlands)

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

Molecular dynamics simulation of self-diffusion coefficients for liquid metals

International Nuclear Information System (INIS)

Ju Yuan-Yuan; Zhang Qing-Ming; Gong Zi-Zheng; Ji Guang-Fu

2013-01-01

The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes—Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature. (atomic and molecular physics)

Activity coefficients at infinite dilution for solutes in the trioctylmethylammonium bis(trifluoromethylsulfonyl)imide ionic liquid using gas-liquid chromatography

International Nuclear Information System (INIS)

Gwala, Nobuhle V.; Deenadayalu, Nirmala; Tumba, Kaniki; Ramjugernath, Deresh

2010-01-01

The activity coefficient at infinite dilution (γ 13 ∞ ) for 30 solutes: alkanes, alkenes, cycloalkanes, alkynes, ketones, alcohols, and aromatic compounds was determined from gas-liquid chromatography (glc) measurements at three temperatures (303.15, 313.15, and 323.15) K. The ionic liquid: trioctylmethylammonium bis(trifluoromethylsulfonyl)imide, was used as the stationary phase. For each temperature, γ 13 ∞ values were determined using two columns with different mass percent packing of the ionic liquid. The selectivity (S 12 ∞ ) value was calculated from the γ 13 ∞ to determine the suitability of the solvent as a potential entrainer for extractive distillation in the separation of an hexane/benzene mixture, indicative of a typical industrial separation problem for benchmarking purposes.

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

International Nuclear Information System (INIS)

Miyano, Yoshimori; Kobashi, Takahiro; Shinjo, Hiroshi; Kumada, Shinya; Watanabe, Yusuke; Niya, Wataru; Tateishi, Yoko

2006-01-01

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

Determination of the concentration dependent diffusion coefficient of nitrogen in expanded austenite

DEFF Research Database (Denmark)

Christiansen, Thomas; Somers, Marcel A. J.

2008-01-01

The concentration dependent diffusion coefficient of nitrogen in expanded austenite was determined from of the rate of retracting nitrogen from thin initially N-saturated coupons. Nitrogen saturated homogeneous foils of expanded austenite were obtained by nitriding AISI 304 and AISI 316 in pure...... in the composition range where nitrogen can be extracted by hydrogen gas at the diffusion temperature. Numerical simulation of the denitriding experiments shows that the thus determined concentration dependent diffusion coefficients are an accurate approximation of the actual diffusivity of nitrogen in expanded...... ammonia at 693 K and 718 K. Denitriding experiments were performed by equilibrating the foils with a successively lower nitrogen activity, as imposed by a gas mixture of ammonia and hydrogen. The concentration dependent diffusion coefficient of nitrogen in expanded austenite was approximated...

Meta-Analysis of Coefficient Alpha

Science.gov (United States)

Rodriguez, Michael C.; Maeda, Yukiko

2006-01-01

The meta-analysis of coefficient alpha across many studies is becoming more common in psychology by a methodology labeled reliability generalization. Existing reliability generalization studies have not used the sampling distribution of coefficient alpha for precision weighting and other common meta-analytic procedures. A framework is provided for…

Analysis of internal conversion coefficients

International Nuclear Information System (INIS)

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

2000-01-01

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

Pourbaix Diagrams for Copper in 5 m Chloride Solution

Energy Technology Data Exchange (ETDEWEB)

Beverskog, Bjoern [OECD Halden Reactor Project (Norway); Pettersson, Sven-Olof [ChemIT, Nykoeping (Sweden)

2002-12-01

Pourbaix diagrams for the copper in 5 molal chlorine at 5-100 deg C have been calculated. Predominance diagrams for dissolved copper containing species have also been calculated. Two different total concentrations of dissolved copper, 10{sup -4} and 10{sup -6} molal, have been used in the calculations. ChIoride is the predominating chlorine species in aqueous solutions. Therefore Pourbaix diagrams for chlorine can be used to discuss the effect of chloride solutions on the corrosion behavior of a metal. Presence of chloride increases the corrosion regions of copper at the expense of the immunity and passivity regions in the Pourbaix diagrams. Copper corrodes in 5 molal chloride by formation Of CuCl{sub 3}{sup 2-} in acid and alkaline solutions. At higher potentials in acid solutions CuCl{sub 3}{sup 2-} is oxidized to CuCl{sub 2}(aq), which at increasing potentials can form CuCI{sup +}, Cu{sup 2+} or CuClO{sub 3}{sup +}. Copper passivates by formation of Cu{sub 2}O(cr), CuO(cr), or CUO{sub 2} 3 Cu(OH){sub 2}(s). Cu{sub 2}O(cr) does not form at [Cu(aq)]{sub tot} = 10{sup -6} molal in 5 m C1-, which results in a corrosion area between the immunity and passivity areas. Copper at the anticipated repository potentials and pH corrodes at 100 deg C at [Cu(aq)]{sub tot} = 10{sup -4} molal and at 80-100 deg C at [Cu(aq)]{sub tot} = 10{sup -6} molal. Copper at the anticipated repository potentials and pH can corrode at 80 deg C at [Cu(aq)]{sub tot} = 10{sup -4} molal and at 50 deg C at [Cu(aq)]{sub tot} = 10{sup -6} molal. The bentonite clay and copper canisters in the deep repository can be considered as a 'closed' system from macroscopic point of view. The clay barrier limits both inward diffusion of oxygen and aggressive anions as well as outward diffusion of corrosion products from the canisters. Both diffusion phenomena will drive the corrosion potential into the immunity area of the Pourbaix diagram for copper. The corrosion will thereby stop by an automatic

Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.

Energy Technology Data Exchange (ETDEWEB)

Moffat, Harry K.; Jove-Colon, Carlos F.

2009-06-01

In this report, we summarize our work on developing a production level capability for modeling brine thermodynamic properties using the open-source code Cantera. This implementation into Cantera allows for the application of chemical thermodynamics to describe the interactions between a solid and an electrolyte solution at chemical equilibrium. The formulations to evaluate the thermodynamic properties of electrolytes are based on Pitzer's model to calculate molality-based activity coefficients using a real equation-of-state (EoS) for water. In addition, the thermodynamic properties of solutes at elevated temperature and pressures are computed using the revised Helgeson-Kirkham-Flowers (HKF) EoS for ionic and neutral aqueous species. The thermodynamic data parameters for the Pitzer formulation and HKF EoS are from the thermodynamic database compilation developed for the Yucca Mountain Project (YMP) used with the computer code EQ3/6. We describe the adopted equations and their implementation within Cantera and also provide several validated examples relevant to the calculations of extensive properties of electrolyte solutions.

Measuring Resource Inequality: The Gini Coefficient

Directory of Open Access Journals (Sweden)

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.

Revised Mark 22 coolant temperature coefficients

International Nuclear Information System (INIS)

Graves, W.E.

1987-01-01

Coolant temperature coefficients for the Mark 22 charge published previously are non-conservative because of the neglect of a significant mechanism which has a positive contribution to reactivity. Even after correcting for this effect, dynamic tests made on a Mark VIB charge in the early 60's suggest the results are still non-conservative. This memorandum takes both of these sources of information into account in making a best estimate of the prompt (coolant plus metal) temperature coefficient. Although no safety issues arise from this work (the overall temperature coefficient still strongly contributes to reactor stability), it is obviously desirable to use best estimates for prompt coefficients in limits and other calculations

Transport Coefficients from Large Deviation Functions

Directory of Open Access Journals (Sweden)

Chloe Ya Gao

2017-10-01

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

Transport Coefficients from Large Deviation Functions

Science.gov (United States)

Gao, Chloe; Limmer, David

2017-10-01

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

Power coefficient anomaly in JOYO

Energy Technology Data Exchange (ETDEWEB)

Yamamoto, H

1980-12-15

Operation of the JOYO experimental fast reactor with the MK-I core has been divided into two phases: (1) 50 MWt power ascension and operation; and (2) 75 MWt power ascension and operation. The 50 MWt power-up tests were conducted in August 1978. In these tests, the measured reactivity loss due to power increases from 15 MWt to 50 MWt was 0.28% ..delta.. K/K, and agreed well with the predicted value of 0.27% ..delta.. K/K. The 75 MWt power ascension tests were conducted in July-August 1979. In the process of the first power increase above 50 MWt to 65 MWt conducted on July 11, 1979, an anomalously large negative power coefficient was observed. The value was about twice the power coefficient values measured in the tests below 50 MW. In order to reproduce the anomaly, the reactor power was decreased and again increased up to the maximum power of 65 MWt. However, the large negative power coefficient was not observed at this time. In the succeeding power increase from 65 MWt to 75 MWt, a similar anomalous power coefficient was again observed. This anomaly disappeared in the subsequent power ascensions to 75 MWt, and the magnitude of the power coefficient gradually decreased with power cycles above the 50 MWt level.

Regional water coefficients for U.S. industrial sectors

OpenAIRE

Riccardo Boero; Donatella Pasqualini

2017-01-01

Designing policies for water systems management requires the capability to assess the economic impacts of water availability and to effectively couple water withdrawals by human activities with natural hydrologic dynamics. At the core of any scientific approach to these issues there is the estimation of water withdrawals by industrial sectors in the form of water coefficients, which are measurements of the quantity of water withdrawn per dollar of GDP or output. In this work we focus on the c...

Temperature dependence of Kerr coefficient and quadratic polarized optical coefficient of a paraelectric Mn:Fe:KTN crystal

Directory of Open Access Journals (Sweden)

Qieni Lu

2015-08-01

Full Text Available We measure temperature dependence on Kerr coefficient and quadratic polarized optical coefficient of a paraelectric Mn:Fe:KTN crystal simultaneously in this work, based on digital holographic interferometry (DHI. And the spatial distribution of the field-induced refractive index change can also be visualized and estimated by numerically retrieving sequential phase maps of Mn:Fe:KTN crystal from recording digital holograms in different states. The refractive indices decrease with increasing temperature and quadratic polarized optical coefficient is insensitive to temperature. The experimental results suggest that the DHI method presented here is highly applicable in both visualizing the temporal and spatial behavior of the internal electric field and accurately measuring electro-optic coefficient for electrooptical media.

The activity of γ-emitters as measured by ionisation chambers the determination of the specific emission coefficient γ for some radio-elements (1961)

International Nuclear Information System (INIS)

Engelmann, J.

1962-06-01

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 ( 24 Na, 60 Co, 131 I, 198 Au). For other radioelements, the following values were obtained (expressed in r cm 3 mc -1 h -1 ): 51 Cr: 0,18; 56 Mn: 8,8; 65 Zn: 3,05; 124 Sb: 9,9; 134 Cs: 9,3; 137 Cs: 3,35; 141 Ce: 0,46; 170 Tm: 0,023; 192 Ir: 24,9; 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 170 . In the last part of this work, the performances of the different electro-metric devices used were compared. (author) [fr

Form coefficient of helical toroidal solenoids

International Nuclear Information System (INIS)

Amelin, V.Z.; Kunchenko, V.B.

1982-01-01

For toroidal solenoids with continuous spiral coil, winded according to the laws of equiinclined and simple cylindrical spirals with homogeneous, linearly increasing to the coil periphery and ''Bitter'' distribution of current density, the analytical expressions for the dependence between capacity consumed and generated magnetic field, expressions for coefficients of form similar to Fabry coefficient for cylindrical solenoids are obtained and dependence of the form coefficient and relative volume of solenoid conductor on the number of revolutions of screw line per one circumvention over the large torus radius is also investigated. Analytical expressions of form coefficients and graphical material permit to select the optimum geometry as to capacity consumed both for spiral (including ''force-free'') and conventional toroidal solenoids of magnetic systems in thermonulear installations

Friction coefficient dependence on electrostatic tribocharging.

Science.gov (United States)

Burgo, Thiago A L; Silva, Cristiane A; Balestrin, Lia B S; Galembeck, Fernando

2013-01-01

Friction between dielectric surfaces produces patterns of fixed, stable electric charges that in turn contribute electrostatic components to surface interactions between the contacting solids. The literature presents a wealth of information on the electronic contributions to friction in metals and semiconductors but the effect of triboelectricity on friction coefficients of dielectrics is as yet poorly defined and understood. In this work, friction coefficients were measured on tribocharged polytetrafluoroethylene (PTFE), using three different techniques. As a result, friction coefficients at the macro- and nanoscales increase many-fold when PTFE surfaces are tribocharged, but this effect is eliminated by silanization of glass spheres rolling on PTFE. In conclusion, tribocharging may supersede all other contributions to macro- and nanoscale friction coefficients in PTFE and probably in other insulating polymers.

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

Science.gov (United States)

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

2015-02-01

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

A hierarchical estimator development for estimation of tire-road friction coefficient.

Directory of Open Access Journals (Sweden)

Xudong Zhang

Full Text Available The effect of vehicle active safety systems is subject to the friction force arising from the contact of tires and the road surface. Therefore, an adequate knowledge of the tire-road friction coefficient is of great importance to achieve a good performance of these control systems. This paper presents a tire-road friction coefficient estimation method for an advanced vehicle configuration, four-motorized-wheel electric vehicles, in which the longitudinal tire force is easily obtained. A hierarchical structure is adopted for the proposed estimation design. An upper estimator is developed based on unscented Kalman filter to estimate vehicle state information, while a hybrid estimation method is applied as the lower estimator to identify the tire-road friction coefficient using general regression neural network (GRNN and Bayes' theorem. GRNN aims at detecting road friction coefficient under small excitations, which are the most common situations in daily driving. GRNN is able to accurately create a mapping from input parameters to the friction coefficient, avoiding storing an entire complex tire model. As for large excitations, the estimation algorithm is based on Bayes' theorem and a simplified "magic formula" tire model. The integrated estimation method is established by the combination of the above-mentioned estimators. Finally, the simulations based on a high-fidelity CarSim vehicle model are carried out on different road surfaces and driving maneuvers to verify the effectiveness of the proposed estimation method.

A hierarchical estimator development for estimation of tire-road friction coefficient.

Science.gov (United States)

Zhang, Xudong; Göhlich, Dietmar

2017-01-01

The effect of vehicle active safety systems is subject to the friction force arising from the contact of tires and the road surface. Therefore, an adequate knowledge of the tire-road friction coefficient is of great importance to achieve a good performance of these control systems. This paper presents a tire-road friction coefficient estimation method for an advanced vehicle configuration, four-motorized-wheel electric vehicles, in which the longitudinal tire force is easily obtained. A hierarchical structure is adopted for the proposed estimation design. An upper estimator is developed based on unscented Kalman filter to estimate vehicle state information, while a hybrid estimation method is applied as the lower estimator to identify the tire-road friction coefficient using general regression neural network (GRNN) and Bayes' theorem. GRNN aims at detecting road friction coefficient under small excitations, which are the most common situations in daily driving. GRNN is able to accurately create a mapping from input parameters to the friction coefficient, avoiding storing an entire complex tire model. As for large excitations, the estimation algorithm is based on Bayes' theorem and a simplified "magic formula" tire model. The integrated estimation method is established by the combination of the above-mentioned estimators. Finally, the simulations based on a high-fidelity CarSim vehicle model are carried out on different road surfaces and driving maneuvers to verify the effectiveness of the proposed estimation method.

Activity coefficients at infinite dilution of organic solutes in the ionic liquid trihexyl(tetradecyl)phosphonium tetrafluoroborate using gas-liquid chromatography at T = (313.15, 333.15, 353.15, and 373.15) K

International Nuclear Information System (INIS)

Tumba, Kaniki; Reddy, Prashant; Naidoo, Paramespri; Ramjugernath, Deresh

2011-01-01

Research highlights: → Activity coefficients at infinite dilution in the ionic liquid [3C 6 C 14 P][BF 4 ]. → Twenty-seven solutes investigated at T = (313.15, 333.15, 353.15, and 373.15) K. → [3C 6 C 14 P][BF 4 ] shows promise for the separation of aromatic and alcohol mixtures. - Abstract: Activity coefficients at infinite dilution have been measured by gas-liquid chromatography for 27 organic solutes (n-alkanes, 1-alkenes, 1-alkynes, cycloalkanes, aromatics, alcohols, and ketones) in the ionic liquid trihexyl(tetradecyl)phosphonium tetrafluoroborate [3C 6 C 14 P][BF 4 ]. The measurements were carried out at four different temperatures viz.T = (313.15, 333.15, 353.15, and 373.15) K. From the experimental data, partial molar excess enthalpy values at infinite dilution were calculated for the experimental temperature range. The selectivity values for the separation of n-hexane/benzene, cyclohexane/benzene, and methanol/benzene mixtures were determined from the experimental infinite dilution activity coefficient values. These values were compared to those available in the literature for other ionic liquids and commercial solvents, so as to assess the feasibility of employing [3C 6 C 14 P][BF 4 ] in solvent-enhanced industrial separations.

Friction coefficient dependence on electrostatic tribocharging

Science.gov (United States)

Burgo, Thiago A. L.; Silva, Cristiane A.; Balestrin, Lia B. S.; Galembeck, Fernando

2013-01-01

Friction between dielectric surfaces produces patterns of fixed, stable electric charges that in turn contribute electrostatic components to surface interactions between the contacting solids. The literature presents a wealth of information on the electronic contributions to friction in metals and semiconductors but the effect of triboelectricity on friction coefficients of dielectrics is as yet poorly defined and understood. In this work, friction coefficients were measured on tribocharged polytetrafluoroethylene (PTFE), using three different techniques. As a result, friction coefficients at the macro- and nanoscales increase many-fold when PTFE surfaces are tribocharged, but this effect is eliminated by silanization of glass spheres rolling on PTFE. In conclusion, tribocharging may supersede all other contributions to macro- and nanoscale friction coefficients in PTFE and probably in other insulating polymers. PMID:23934227

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

Science.gov (United States)

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

2017-01-01

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

Calculation of transport coefficients in an axisymmetric plasma

International Nuclear Information System (INIS)

Shumaker, D.E.

1976-01-01

A method of calculating the transport coefficient in an axisymmetric toroidal plasma is presented. This method is useful in calculating the transport coefficients in a Tokamak plasma confinement device. The particle density and temperature are shown to be a constant on a magnetic flux surface. Transport equations are given for the total particle flux and total energy flux crossing a closed toroidal surface. Also transport equations are given for the toroidal magnetic flux. A computer code was written to calculate the transport coefficients for a three species plasma, electrons and two species of ions. This is useful for calculating the transport coefficients of a plasma which contains impurities. It was found that the particle and energy transport coefficients are increased by a large amount, and the transport coefficients for the toroidal magnetic field are reduced by a small amount. For example, a deuterium plasma with 1.3 percent oxygen, one of the particle transport coefficients is increased by a factor of about four. The transport coefficients for the toroidal magnetic flux are reduced by about 20 percent. The increase in the particle transport coefficient is due to the collisional scattering of the deuterons by the heavy oxygen ions which is larger than the deuteron electron scattering, the normal process for particle transport in a two species plasma. The reduction in the toroidal magnetic flux transport coefficients are left unexplained

Estimation of Road Friction Coefficient in Different Road Conditions Based on Vehicle Braking Dynamics

Science.gov (United States)

Zhao, You-Qun; Li, Hai-Qing; Lin, Fen; Wang, Jian; Ji, Xue-Wu

2017-07-01

The accurate estimation of road friction coefficient in the active safety control system has become increasingly prominent. Most previous studies on road friction estimation have only used vehicle longitudinal or lateral dynamics and often ignored the load transfer, which tends to cause inaccurate of the actual road friction coefficient. A novel method considering load transfer of front and rear axles is proposed to estimate road friction coefficient based on braking dynamic model of two-wheeled vehicle. Sliding mode control technique is used to build the ideal braking torque controller, which control target is to control the actual wheel slip ratio of front and rear wheels tracking the ideal wheel slip ratio. In order to eliminate the chattering problem of the sliding mode controller, integral switching surface is used to design the sliding mode surface. A second order linear extended state observer is designed to observe road friction coefficient based on wheel speed and braking torque of front and rear wheels. The proposed road friction coefficient estimation schemes are evaluated by simulation in ADAMS/Car. The results show that the estimated values can well agree with the actual values in different road conditions. The observer can estimate road friction coefficient exactly in real-time and resist external disturbance. The proposed research provides a novel method to estimate road friction coefficient with strong robustness and more accurate.

Transfer coefficients in ultracold strongly coupled plasma

Science.gov (United States)

Bobrov, A. A.; Vorob'ev, V. S.; Zelener, B. V.

2018-03-01

We use both analytical and molecular dynamic methods for electron transfer coefficients in an ultracold plasma when its temperature is small and the coupling parameter characterizing the interaction of electrons and ions exceeds unity. For these conditions, we use the approach of nearest neighbor to determine the average electron (ion) diffusion coefficient and to calculate other electron transfer coefficients (viscosity and electrical and thermal conductivities). Molecular dynamics simulations produce electronic and ionic diffusion coefficients, confirming the reliability of these results. The results compare favorably with experimental and numerical data from earlier studies.

Radionuclides distribution coefficient of soil to soil-solution

International Nuclear Information System (INIS)

1990-06-01

The present book addresses various issues related with the coefficient of radionuclides distribution between soil and soil solution. It consists of six sections and two appendices. The second section, following an introductory one, describes the definition of the coefficient and a procedures of its calculation. The third section deals with the application of the distribution coefficient to the prediction of movements of radionuclides through soil. Various methods for measuring the coefficient are described in the fourth section. The next section discusses a variety of factors (physical and chemical) that can affect the distribution coefficient. Measurements of the coefficient for different types of oils are listed in the sixth section. An appendix is attached to the book to show various models that can be helpful in applying the coefficient of distribution of radionuclides moving from soil into agricultural plants. (N.K.)

Soccer Ball Lift Coefficients via Trajectory Analysis

Science.gov (United States)

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…

Measurement of Activity Coefficients at Infinite Dilution for Alcohols in [BMIM][CH3SO4] using HS-SPME/GC-FID

Directory of Open Access Journals (Sweden)

A. M. Elias

Full Text Available ABSTRACT The activity coefficient at infinite dilution (&IN1 and distribution ratios at infinite dilution (&IN2 were determined for alkanols (methanol, ethanol, 1-propanol, 1-butanol, 2-butanol, and 2-methyl-2-propanol in the ionic liquid (IL 1-butyl-3-methylimidazolium methyl sulfate ([BMIM][CH3SO4] by HS-SPME (Headspace - Solid Phase Micro Extraction at four temperatures (298.15, 313.15, 333.15, and 353.15K using headspace - solid phase microextraction (SPME-HS. The results showed significant agreement with literature data. In addition, partial molar excess enthalpies at infinite dilution (&IN3, excess Gibbs energies (&IN4, and excess entropies (&IN5 were calculated from the (&IN6 values.

The Determinants of Gini Coefficient in Iran Based on Bayesian Model Averaging

Directory of Open Access Journals (Sweden)

Mohsen Mehrara

2015-03-01

Full Text Available This paper has tried to apply BMA approach in order to investigate important influential variables on Gini coefficient in Iran over the period 1976-2010. The results indicate that the GDP growth is the most important variable affecting the Gini coefficient and has a positive influence on it. Also the second and third effective variables on Gini coefficient are respectively the ratio of government current expenditure to GDP and the ratio of oil revenue to GDP which lead to an increase in inequality. This result is corresponding with rentier state theory in Iran economy. Injection of massive oil revenue to Iran's economy and its high share of the state budget leads to inefficient government spending and an increase in rent-seeking activities in the country. Economic growth is possibly a result of oil revenue in Iran economy which has caused inequality in distribution of income.

Monitoring device for local power peaking coefficients

International Nuclear Information System (INIS)

Mihashi, Ishi

1987-01-01

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

Monitoring device for local power peaking coefficient

International Nuclear Information System (INIS)

Mitsuhashi, Ishi

1987-01-01

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

Properties of Traffic Risk Coefficient

Science.gov (United States)

Tang, Tie-Qiao; Huang, Hai-Jun; Shang, Hua-Yan; Xue, Yu

2009-10-01

We use the model with the consideration of the traffic interruption probability (Physica A 387(2008)6845) to study the relationship between the traffic risk coefficient and the traffic interruption probability. The analytical and numerical results show that the traffic interruption probability will reduce the traffic risk coefficient and that the reduction is related to the density, which shows that this model can improve traffic security.

Simultaneous estimation of diet composition and calibration coefficients with fatty acid signature data

Science.gov (United States)

Bromaghin, Jeffrey F.; Budge, Suzanne M.; Thiemann, Gregory W.; Rode, Karyn D.

2017-01-01

Knowledge of animal diets provides essential insights into their life history and ecology, although diet estimation is challenging and remains an active area of research. Quantitative fatty acid signature analysis (QFASA) has become a popular method of estimating diet composition, especially for marine species. A primary assumption of QFASA is that constants called calibration coefficients, which account for the differential metabolism of individual fatty acids, are known. In practice, however, calibration coefficients are not known, but rather have been estimated in feeding trials with captive animals of a limited number of model species. The impossibility of verifying the accuracy of feeding trial derived calibration coefficients to estimate the diets of wild animals is a foundational problem with QFASA that has generated considerable criticism. We present a new model that allows simultaneous estimation of diet composition and calibration coefficients based only on fatty acid signature samples from wild predators and potential prey. Our model performed almost flawlessly in four tests with constructed examples, estimating both diet proportions and calibration coefficients with essentially no error. We also applied the model to data from Chukchi Sea polar bears, obtaining diet estimates that were more diverse than estimates conditioned on feeding trial calibration coefficients. Our model avoids bias in diet estimates caused by conditioning on inaccurate calibration coefficients, invalidates the primary criticism of QFASA, eliminates the need to conduct feeding trials solely for diet estimation, and consequently expands the utility of fatty acid data to investigate aspects of ecology linked to animal diets.

Measurement of the distribution coefficient between soil and Cesium-137

International Nuclear Information System (INIS)

Tejada V, S.; Hernandez P, M.

1996-01-01

The measurement of the distribution coefficient of Cs-137 is currently performed by batch method between radioisotope solution and which was collected from the Mexican Disposal Site, near the town of Maquixco, in the state of Mexico. The Kd values were obtained in activity concentration of Cs-137 of 100 Bq. The solution is shaken for seven days at 25 o C when the maximum amount of radionuclide is absorbed by the soil. The radionuclide in solution is measured by gamma spectrometry. The results obtained from batch method show that the distribution coefficients were from 144 to 660 ml/g for fine soil particles. This work is currently done as part of the site characterization studies for the disposal of low level rad-waste. (authors). 10 refs., 2 tabs

Prediction of friction coefficients for gases

Science.gov (United States)

Taylor, M. F.

1969-01-01

Empirical relations are used for correlating laminar and turbulent friction coefficients for gases, with large variations in the physical properties, flowing through smooth tubes. These relations have been used to correlate friction coefficients for hydrogen, helium, nitrogen, carbon dioxide and air.

Computing exact Fourier series coefficients of IC rectilinear polygons from low-resolution fast Fourier coefficients

Science.gov (United States)

Scheibler, Robin; Hurley, Paul

2012-03-01

We present a novel, accurate and fast algorithm to obtain Fourier series coefficients from an IC layer whose description consists of rectilinear polygons on a plane, and how to implement it using off-the-shelf hardware components. Based on properties of Fourier calculus, we derive a relationship between the Discrete Fourier Transforms of the sampled mask transmission function and its continuous Fourier series coefficients. The relationship leads to a straightforward algorithm for computing the continuous Fourier series coefficients where one samples the mask transmission function, compute its discrete Fourier transform and applies a frequency-dependent multiplicative factor. The algorithm is guaranteed to yield the exact continuous Fourier series coefficients for any sampling representing the mask function exactly. Computationally, this leads to significant saving by allowing to choose the maximal such pixel size and reducing the fast Fourier transform size by as much, without compromising accuracy. In addition, the continuous Fourier series is free from aliasing and follows closely the physical model of Fourier optics. We show that in some cases this can make a significant difference, especially in modern very low pitch technology nodes.

Comparing linear probability model coefficients across groups

DEFF Research Database (Denmark)

Holm, Anders; Ejrnæs, Mette; Karlson, Kristian Bernt

2015-01-01

of the following three components: outcome truncation, scale parameters and distributional shape of the predictor variable. These results point to limitations in using linear probability model coefficients for group comparisons. We also provide Monte Carlo simulations and real examples to illustrate......This article offers a formal identification analysis of the problem in comparing coefficients from linear probability models between groups. We show that differences in coefficients from these models can result not only from genuine differences in effects, but also from differences in one or more...... these limitations, and we suggest a restricted approach to using linear probability model coefficients in group comparisons....

Diffusion coefficient of three-dimensional Yukawa liquids

International Nuclear Information System (INIS)

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

2013-01-01

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

Statistical analyses of local transport coefficients in Ohmic ASDEX discharges

International Nuclear Information System (INIS)

Simmet, E.; Stroth, U.; Wagner, F.; Fahrbach, H.U.; Herrmann, W.; Kardaun, O.J.W.F.; Mayer, H.M.

1991-01-01

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 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 τ E from turbulent theories. Predicted scalings reproduce the experimentally found density dependence of τ E 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. (author) 6 refs., 2 figs., 1 tab

Diffusion coefficients of paracetamol in aqueous solutions

International Nuclear Information System (INIS)

Ribeiro, Ana C.F.; Barros, Marisa C.F.; Veríssimo, Luís M.P.; Santos, Cecilia I.A.V.; Cabral, Ana M.T.D.P.V.; Gaspar, Gualter D.; Esteso, Miguel A.

2012-01-01

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, D m 0 , 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.

Approximate reflection coefficients for a thin VTI layer

KAUST Repository

Hao, Qi

2017-09-18

We present an approximate method to derive simple expressions for the reflection coefficients of P- and SV-waves for a thin transversely isotropic layer with a vertical symmetry axis (VTI) embedded in a homogeneous VTI background. The layer thickness is assumed to be much smaller than the wavelengths of P- and SV-waves inside. The exact reflection and transmission coefficients are derived by the propagator matrix method. In the case of normal incidence, the exact reflection and transmission coefficients are expressed in terms of the impedances of vertically propagating P- and S-waves. For subcritical incidence, the approximate reflection coefficients are expressed in terms of the contrast in the VTI parameters between the layer and the background. Numerical examples are designed to analyze the reflection coefficients at normal and oblique incidence, and investigate the influence of transverse isotropy on the reflection coefficients. Despite giving numerical errors, the approximate formulae are sufficiently simple to qualitatively analyze the variation of the reflection coefficients with the angle of incidence.

Uranium self-diffusion in uranium monocarbide; Determination du coefficient d'autodiffusion de l'uranium dans son monocarbure

Energy Technology Data Exchange (ETDEWEB)

Villaine, P [Commissariat a l' Energie Atomique, 38 - Grenoble (France). Centre d' Etudes Nucleaires

1967-10-01

Uranium self diffusion in near-stoichiometric stabilized uranium monocarbide has been investigated in the temperature range 1450-2000 deg. C. A thin layer of {sup 235}UC was deposited onto the samples and the diffusion profiles were analyzed by both sectioning and alpha-spectrometry techniques. The variation with temperature of the self-diffusion coefficient can be expressed by the equation: D = 7.5 x 10{sup -5} exp [-(81 {+-} 10) kcal/mole / RT] Cm{sup 2} s{sup -1} The coefficient D decreases with increasing carbon content. Autoradiographs and profile analysis have evidenced a preferential grain-boundary diffusion at all temperatures and compositions investigated. This phenomenon was used for a study of grain-boundary migration and for the evaluation of grain-boundary diffusion coefficients. The activation energy thus derived is close to the volume diffusion activation energy. (author) [French] L'autodiffusion de l'uranium dans le monocarbure d'uranium de composition voisine de la stoechiometrie et stabilise par recuit prealable, a ete etudiee entre 1450 et 2000 deg. C par la methode du depot mince de traceur, suivie des techniques d'abrasion comptage et de spectrometrie alpha. La variation avec la temperature du coefficient d'autodiffusion peut s'ecrire: D = 7.5 x 10{sup -5} exp [-(81 {+-} 10) kcal/mole / RT] Cm{sup 2} s{sup -1} Le coefficient D decroit avec une augmentation de la teneur en carbone. L'observation d'autoradiographies et l'analyse de profils de diffusion ont mis en evidence l'importance d'une diffusion intergranulaire preferentielle pour toutes les compositions etudiees et a toutes les temperatures. Cette diffusion a egalement ete utilisee pour l'etude de la migration des joints de grains et pour le calcul approche du coefficient de diffusion mtergranulaire. L'energie d'activation ainsi determinee est voisine de celle correspondant a la diffusion volumique. (auteur)

Analytical Modeling Of The Steinmetz Coefficient For Single-Phase Transformer Eddy Current Loss Prediction

Directory of Open Access Journals (Sweden)

T. Aly Saandy

2015-08-01

Full Text Available Abstract This article presents to an analytical calculation methodology of the Steinmetz coefficient applied to the prediction of Eddy current loss in a single-phase transformer. Based on the electrical circuit theory the active power consumed by the core is expressed analytically in function of the electrical parameters as resistivity and the geometrical dimensions of the core. The proposed modeling approach is established with the duality parallel series. The required coefficient is identified from the empirical Steinmetz data based on the experimented active power expression. To verify the relevance of the model validations both by simulations with two in two different frequencies and measurements were carried out. The obtained results are in good agreement with the theoretical approach and the practical results.

Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

Directory of Open Access Journals (Sweden)

Rudolf Naef

2017-12-01

Full Text Available The application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K of organic molecules is presented. The method is based on the complete breakdown of the molecules into their constituting atoms, further subdividing them by their immediate neighborhood. A fast Gauss–Seidel fitting method using experimental data from literature is applied for the calculation of the atom groups’ contributions. Plausibility tests have been carried out on each of the calculations using a ten-fold cross-validation procedure which confirms the excellent predictive quality of the method. The goodness of fit (Q2 and the standard deviation (σ of the cross-validation calculations for the viscosity coefficient, expressed as log(η, was 0.9728 and 0.11, respectively, for 413 test molecules, and for the activity coefficient log(γ∞ the corresponding values were 0.9736 and 0.31, respectively, for 621 test compounds. The present approach has proven its versatility in that it enabled the simultaneous evaluation of the liquid viscosity of normal organic compounds as well as of ionic liquids.

Radon emanation coefficients in sandy soils

International Nuclear Information System (INIS)

Holy, K.; Polaskova, A.; Baranova, A.; Sykora, I.; Hola, O.

1998-01-01

In this contribution the results of the study of an influence of the water content on the emanation coefficient for two sandy soil samples are reported. These samples were chosen on the because of the long-term continual monitoring of the 222 Rn concentration just in such types of soils and this radon concentration showed the significant variations during a year. These variations are chiefly given in connection with the soil moisture. Therefore, the determination of the dependence of the emanation coefficient of radon on the water content can help to evaluate the influence of the soil moisture variations of radon concentrations in the soil air. The presented results show that the emanation coefficient reaches the constant value in the wide interval of the water content for both sandy soil samples. Therefore, in the common range of the soil moisture (5 - 20 %) it is impossible to expect the variations of the radon concentration in the soil air due to the change of the emanation coefficient. The expressive changes of the radon concentration in the soil air can be observed in case of the significant decrease of the emanation coefficient during the soil drying when the water content decreases under 5 % or during the complete filling of the soil pores by the water. (authors)

Friction coefficient and limiter load test analysis by flexibility coefficient model of Hold-Down Spring of nuclear reactor vessel internals

Energy Technology Data Exchange (ETDEWEB)

Xie, Linjun [Zhejiang Univ. of Technology, Hangzhou (China). College of Mechanical Engineering; Xue, Guohong; Zhang, Ming [Shanghai Nuclear Engineering Research and Design Institute, Shanghai (China)

2017-11-15

The friction force between the contact surfaces of a reactor internal hold-down spring (HDS) and core barrel flanges can directly influence the axial stiffness of an HDS. However, friction coefficient cannot be obtained through theoretical analysis. This study performs a mathematical deduction of the physical model of an HDS. Moreover, a mathematical model of axial load P, displacement δ, and flexibility coefficient is established, and a set of test apparatuses is designed to simulate the preloading process of the HDS. According to the experimental research and theoretical analysis, P-δ curves and the flexibility coefficient λ are obtained in the loading processes of the HDS. The friction coefficient f of the M1000 HDS is further calculated as 0.224. The displacement limit load value (4,638 kN) can be obtained through a displacement limit experiment. With the friction coefficient considered, the theoretical load is 4,271 kN, which is relatively close to the experimental result. Thus, the friction coefficient exerts an influence on the displacement limit load P. The friction coefficient should be considered in the design analysis for HDS.

Friction coefficient and limiter load test analysis by flexibility coefficient model of Hold-Down Spring of nuclear reactor vessel internals

International Nuclear Information System (INIS)

Xie, Linjun

2017-01-01

The friction force between the contact surfaces of a reactor internal hold-down spring (HDS) and core barrel flanges can directly influence the axial stiffness of an HDS. However, friction coefficient cannot be obtained through theoretical analysis. This study performs a mathematical deduction of the physical model of an HDS. Moreover, a mathematical model of axial load P, displacement δ, and flexibility coefficient is established, and a set of test apparatuses is designed to simulate the preloading process of the HDS. According to the experimental research and theoretical analysis, P-δ curves and the flexibility coefficient λ are obtained in the loading processes of the HDS. The friction coefficient f of the M1000 HDS is further calculated as 0.224. The displacement limit load value (4,638 kN) can be obtained through a displacement limit experiment. With the friction coefficient considered, the theoretical load is 4,271 kN, which is relatively close to the experimental result. Thus, the friction coefficient exerts an influence on the displacement limit load P. The friction coefficient should be considered in the design analysis for HDS.

Multiphoton absorption coefficients in solids: an universal curve

International Nuclear Information System (INIS)

Brandi, H.S.; Araujo, C.B. de

1983-04-01

An universal curve for the frequency dependence of the multiphoton absorption coefficient is proposed based on a 'non-perturbative' approach. Specific applications have been made to obtain two, three, four and five photons absorption coefficient in different materials. Properly scaling of the two photon absorption coefficient and the use of the universal curve yields results for the higher order absorption coefficients in good agreement with the experimental data. (Author) [pt

Measurement of Henry’s Law constant and infinite dilution activity coefficient of isopropyl mercaptan and isobutyl mercaptan in (methyldiethanolamine (1) + water (2)) with w_1 = 0.25 and 0.50 at temperature of (298 to 348) K using inert gas stripping method

International Nuclear Information System (INIS)

Zin, Rohani Mohd; Coquelet, Christophe; Valtz, Alain; Abdul Mutalib, Mohamed I.; Sabil, Khalik Mohamad

2016-01-01

Highlights: • Measurement of Henry’s Law constants of nPM, iPM, nBM and iBM in aqueous MDEA. • Measurement of infinite dilution activity coefficients of nPM, iPM, nBM and iBM in aqueous MDEA. • Measurement using gas stripping method for T = (298 to 348) K and MDEA solution of (25 and 50) wt%. • Limiting activity coefficient and Henry’s Law constant is increasing with solute molecular size. • The experimental technique has provided information about heats of solution of aqueous MDEA. - Abstract: In this study, the Henry’s Law constant and the activity coefficients in infinite dilution in a mass fraction of (25 and 50)% of methyldiethanolamine (MDEA) aqueous solution within the temperature range of (298 to 348) K at atmospheric pressure, were measured. An inert gas stripping method was used to perform all the measurements. The new values of Henry’s Law constant and the activity coefficients in infinite dilution correlation with solute molecular size were explained. The influence of the solvent is discussed taking into consideration the heat of absorptions for different MDEA concentrations. Experimental results are compared to literature data wherever available.

Drag coefficient Variability and Thermospheric models

Science.gov (United States)

Moe, Kenneth

Satellite drag coefficients depend upon a variety of factors: The shape of the satellite, its altitude, the eccentricity of its orbit, the temperature and mean molecular mass of the ambient atmosphere, and the time in the sunspot cycle. At altitudes where the mean free path of the atmospheric molecules is large compared to the dimensions of the satellite, the drag coefficients can be determined from the theory of free-molecule flow. The dependence on altitude is caused by the concentration of atomic oxygen which plays an important role by its ability to adsorb on the satellite surface and thereby affect the energy loss of molecules striking the surface. The eccentricity of the orbit determines the satellite velocity at perigee, and therefore the energy of the incident molecules relative to the energy of adsorption of atomic oxygen atoms on the surface. The temperature of the ambient atmosphere determines the extent to which the random thermal motion of the molecules influences the momentum transfer to the satellite. The time in the sunspot cycle affects the ambient temperature as well as the concentration of atomic oxygen at a particular altitude. Tables and graphs will be used to illustrate the variability of drag coefficients. Before there were any measurements of gas-surface interactions in orbit, Izakov and Cook independently made an excellent estimate that the drag coefficient of satellites of compact shape would be 2.2. That numerical value, independent of altitude, was used by Jacchia to construct his model from the early measurements of satellite drag. Consequently, there is an altitude dependent bias in the model. From the sparce orbital experiments that have been done, we know that the molecules which strike satellite surfaces rebound in a diffuse angular distribution with an energy loss given by the energy accommodation coefficient. As more evidence accumulates on the energy loss, more realistic drag coefficients are being calculated. These improved drag

EQ3/6: status and applications

Energy Technology Data Exchange (ETDEWEB)

Wolery, T.J.; Isherwood, D.J.; Jackson, K.J.; Delany, J.M.; Puigdomenech, I.

1984-12-01

EQ3/6 is a set of related computer codes and data files for use in geochemical modeling of aqueous systems. The EQ3/6 package centers around two large computer codes, EQ3NR and EQ6, which are supported by a common thermodynamic data base. EQ3NR is a speciation-solubility code, whose function is to compute a model of the state of an aqueous solution. This code is very flexible in terms of the input that it will accept. EQ6 is a reaction-path code, which calculates models of changes in aqueous systems as they proceed toward a state of overall chemical equilibrium. EQ3/6 prior to FY83 had no capability for modeling brines, because the approximations for calculating the thermodynamic activity of water and the activity coefficients of the solute species were restricted to low ionic strengths ({le} 1.0 molal). An option has been added to use Pitzer`s equations for such calculations. At present, EQ3/6 contains two alternate Pitzer coefficient data bases. Several improvements have been made to the EQ6 code. Prior to FY83, the code could run models of mineral dissolution kinetics, but could not calculate models of precipitation kinetics. This problem has been overcome by additional code development. The speed of non-kinetic EQ6 calculations has recently been enhanced by the creation of two new calculational modes, economy mode and super economy mode. A calculational mode to simulate systems open to large gas reservoirs has also been developed. 34 references.

Activity coefficients at infinite dilution of organic solutes in the ionic liquid 1-octyl-3-methylimidazolium hexafluorophosphate using gas-liquid chromatography at T = (313.15, 323.15, and 333.15) K

International Nuclear Information System (INIS)

Olivier, Eugene; Letcher, Trevor M.; Naidoo, Paramespri; Ramjugernath, Deresh

2010-01-01

Activity coefficients at infinite dilution were determined for 24 solutes: n-alkanes, alk-1-enes, alk-1-ynes, cycloalkanes, alkylbenzenes and alcohols in the ionic liquid 1-octyl-3-methylimidazolium hexafluorophosphate, [OMIM][PF 6 ], by gas-liquid chromatography at three different temperatures T = (313.15, 323.15, and 333.15) K. The partial molar excess enthalpy values at infinite dilution were calculated from the experimental data over the same temperature range. Capacities and selectivities at infinite dilution for the systems hexane/benzene and methanol/benzene were determined from the experimental data and compared to the literature values for other ionic liquids, as well as for industrial molecular solvents. The influence of the cation and anion of the ionic liquid on the activity coefficient is discussed, as well as the usefulness of [OMIM][PF 6 ] in separating organic liquids.

Calculation of transport coefficients in an axisymmetric plasma

International Nuclear Information System (INIS)

Shumaker, D.E.

1977-01-01

A method of calculating the transport coefficient in an axisymmetric toroidal plasma is presented. This method is useful in calculating the transport coefficients in a Tokamak plasma confinement device. The particle density and temperature are shown to be a constant on a magnetic flux surface. Transport equations are given for the total particle flux and total energy flux crossing a closed toroidal surface. Also transport equations are given for the toroidal magnetic flux. A computer code was written to calculate the transport coefficients for a three species plasma, electrons and two species of ions. This is useful for calculating the transport coefficients of a plasma which contains impurities. It was found that the particle and energy transport coefficients are increased by a large amount, and the transport coefficients for the toroidal magnetic field are reduced by a small amount

Experimental methodology for obtaining sound absorption coefficients

Directory of Open Access Journals (Sweden)

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.

LIMB-DARKENING COEFFICIENTS FOR ECLIPSING WHITE DWARFS

Energy Technology Data Exchange (ETDEWEB)

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

2013-03-20

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

LIMB-DARKENING COEFFICIENTS FOR ECLIPSING WHITE DWARFS

International Nuclear Information System (INIS)

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

2013-01-01

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

Static pressure and temperature coefficients of working standard microphones

DEFF Research Database (Denmark)

Barrera Figueroa, Salvador; Cutanda Henriquez, Vicente; Torras Rosell, Antoni

2016-01-01

be a significant contribution to the uncertainty of the measurement. Determining the environmental coefficients of individual specimens of measurement microphones can be a straightforward though time-consuming procedure provided the appropriate facilities are available. An alternative is to determine them using...... coefficients. For this purpose, the environmental coefficients of some commercially available microphones have been determined experimentally, and whenever possible, compared with the coefficients determined numerically using the Boundary Element Method....... for these coefficients which are used for calibration purposes. Working standard microphones are not exempt of these influences. However, manufacturers usually provide a low frequency value of the environmental coefficient. While in some applications the influence of this coefficient may be negligible, in others it may...

Apparatus for measurement of coefficient of friction

Science.gov (United States)

Slifka, A. J.; Siegwarth, J. D.; Sparks, L. L.; Chaudhuri, Dilip K.

1990-01-01

An apparatus designed to measure the coefficient of friction in certain controlled atmospheres is described. The coefficient of friction observed during high-load tests was nearly constant, with an average value of 0.56. This value is in general agreement with that found in the literature and also with the initial friction coefficient value of 0.67 measured during self-mated friction of 440C steel in an oxygen environment.

New definition of the cell diffusion coefficient

International Nuclear Information System (INIS)

Koehler, P.

1975-01-01

As was shown in a recent work by Gelbard, the usually applied Benoist definition of the cell diffusion coefficient gives two different values if two different definitions of the cell are made. A new definition is proposed that preserves the neutron balance for the homogenized lattice and that is independent of the cell definition. The resulting diffusion coefficient is identical with the main term of Benoist's diffusion coefficient

Measurements of the Fe3+ diffusion coefficient in Fricke Xylenol gel using optical density measurements

International Nuclear Information System (INIS)

Nonato de Oliveira, Lucas; Sampaio, Francisco Glaildo Almeida; Moreira, Marcos Vasques; Almeida, Adelaide de

2014-01-01

In Fricke dosimetry, optical density measurements are performed some time after dosimeter irradiation. Values of the diffusion coefficient of Fe 3+ in Fricke Xylenol gel (FXG) are necessary for determining the spatial distribution of the absorbed dose from measurements of the optical density. Five sets of FXG dosimeters, kept at different constant temperatures, were exposed to collimated 6 MV photons. The optical density profile, proportional to the Fe 3+ concentration, at the boundary between irradiated and non-irradiated parts of each dosimeter was measured periodically over a period of 60 h. By comparing the experimental data with a function that accounts for the unobserved initial concentration profile of Fe 3+ in the FXG, we obtained diffusion coefficients 0.30±0.05, 0.40±0.05, 0.50±0.05, 0.60±0.05 and 0.80±0.05 mm 2 /h for the temperatures 283.0±0.5, 286.0±0.5, 289.0±0.5, 292.0±0.5, and 296.0±0.5 K, respectively. The activation energy of Fe 3+ diffusion in the gel, 0.54±0.06 eV, was determined from the temperature dependence of the diffusion coefficients. - Highlights: • A new analytical method to determine diffusion coefficients of ions in gels is proposed. • The method is applied for measurements of the diffusion coefficients of Fe 3+ ions in a Fricke gel dosimeter. • Activation energy of the Fe 3+ ions in the gel was found to be 0.54 ±0.06 eV

Secondary components, integral multiplicity factor and coupling coefficients of cosmic rays in the Earth atmosphere and other planets

International Nuclear Information System (INIS)

Dorman, L.I.; Yanke, V.G.

1979-01-01

Integral multiples of cosmic rays in Earth and other planets atmospheres have been determined. Kinetic equations describing the evolution of hadronic cascade in atmosphere using modern accelerating data have been solved with that end in view. Bond coefficients for nucleonic, muonic and electronic components of secondary cosmic radiation have been built using integral multiples. Normalized bond coefficients for three components obtained for maximum solar activity are presented. Integral muon and nucleon generation and bond coefficients have also been given for Mars

A new proposal for Lagrangian correlation coefficient

International Nuclear Information System (INIS)

Altinsoy, N.; Tugrul, A.B.

2002-01-01

The statistical description of dispersion in turbulent flow was first considered by Taylor (Proc. London Math. Soc. 20 (1921) 196) and the statistical properties of the field were determined by Lagrangian correlation coefficient R L (τ). Frenkiel (Adv. Appl. Mech. 3 (1953) 61) has proposed several simple forms for R L (τ). Some workers have investigated for a proper form of the Lagrangian correlation coefficient. In this work, a new proposal for the Lagrangian correlation coefficient is proposed and discussed. It can be written in general form with the one of the Frenkiel's (Adv. Appl. Mech. 3 (1953) 61) Lagrangian correlation coefficient. There is very satisfactory agreement between the new correlation and the experiment

Fuel Temperature Coefficient of Reactivity

Energy Technology Data Exchange (ETDEWEB)

Loewe, W.E.

2001-07-31

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

Virial Coefficients for the Liquid Argon

Science.gov (United States)

Korth, Micheal; Kim, Saesun

2014-03-01

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

Osmotic and activity coefficients of {l_brace}y Na{sub 2}SO{sub 4} + (1 - y) ZnSO{sub 4}{r_brace}(aq) at T = 298.15 K

Energy Technology Data Exchange (ETDEWEB)

Marjanovic, V. [High Technical School, Trg Svetog Save 34, 31 000 Uzice (Serbia and Montenegro); Ninkovic, R. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro); Miladinovic, J. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro)]. E-mail: duma@elab.tmf.bg.ac.yu; Todorovic, M. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro); Pavicevic, V. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro)

2005-02-01

The osmotic coefficients of the mixed electrolyte solution {l_brace}y Na{sub 2}SO{sub 4} + (1 - y) ZnSO{sub 4}{r_brace}(aq) have been measured by the isopiestic method, at T = 298.5 K. The experimental results were treated by Scatchard's, Pitzer-Kim's and Clegg-Pitzer-Brimblecombe's methods for mixed-electrolyte solutions. By these methods, the activity coefficients for Na{sub 2}SO{sub 4} and ZnSO{sub 4} were calculated and compared. The Scatchard interaction parameters are used for calculation of the excess Gibbs free energy as a function of ionic strength and ionic-strength fraction of Na{sub 2}SO{sub 4}. Also, the Zdanovskii's rule of linearity is tested.

Problems with Discontinuous Diffusion/Dispersion Coefficients

Directory of Open Access Journals (Sweden)

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.

Measurement of gamma attenuation coefficients in UO2 and zirconium for self-absorption corrections of burn-up determination

International Nuclear Information System (INIS)

Podest, M.; Klima, J.; Stecher, P.; Stecherova, E.

1978-01-01

UO 2 pellets from ALUOX fuel elements were used in measuring the absorption coefficient of gamma radiation in UO 2 . The results of measurements of the energy dependence of the linear absorption coefficient (within 622 to 796 keV) and of the dependence on pellet density showed that in the given density interval the absorption coefficient was almost constant. The density interval was chosen to be typical for pellet fuel used in water cooled and water moderated power reactors. The results are also shown of the dependence of the mass absorption coefficient of gamma radiation in Zr on radiation energy and compared with the mass absorption coefficient of Mo; these also showed the independence of the absorption coefficient on density. The linear and mass absorption coefficients of UO 2 are considerably high and correspond approximately to the absorption coefficient of lead. For the measured energy range the variation of absorption coefficient is about 40%, which causes errors in burnup determination. The efficiency was also determined of Ge(Li) detectors for the energy range 0.5 to 1.2 MeV. The determination of the above coefficients was used for improving the gamma fuel scanning technique in determining the activity and burnup of spent fuel elements. (J.P.)

Modified Regression Correlation Coefficient for Poisson Regression Model

Science.gov (United States)

Kaengthong, Nattacha; Domthong, Uthumporn

2017-09-01

This study gives attention to indicators in predictive power of the Generalized Linear Model (GLM) which are widely used; however, often having some restrictions. We are interested in regression correlation coefficient for a Poisson regression model. This is a measure of predictive power, and defined by the relationship between the dependent variable (Y) and the expected value of the dependent variable given the independent variables [E(Y|X)] for the Poisson regression model. The dependent variable is distributed as Poisson. The purpose of this research was modifying regression correlation coefficient for Poisson regression model. We also compare the proposed modified regression correlation coefficient with the traditional regression correlation coefficient in the case of two or more independent variables, and having multicollinearity in independent variables. The result shows that the proposed regression correlation coefficient is better than the traditional regression correlation coefficient based on Bias and the Root Mean Square Error (RMSE).

Temporal correlation coefficient for directed networks.

Science.gov (United States)

Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim

2016-01-01

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

Kubo Formulas for Second-Order Hydrodynamic Coefficients

International Nuclear Information System (INIS)

Moore, Guy D.; Sohrabi, Kiyoumars A.

2011-01-01

At second order in gradients, conformal relativistic hydrodynamics depends on the viscosity η and on five additional ''second-order'' hydrodynamical coefficients τ Π , κ, λ 1 , λ 2 , and λ 3 . We derive Kubo relations for these coefficients, relating them to equilibrium, fully retarded three-point correlation functions of the stress tensor. We show that the coefficient λ 3 can be evaluated directly by Euclidean means and does not in general vanish.

[Study on influence between activated carbon property and immobilized biological activated carbon purification effect].

Science.gov (United States)

Wang, Guang-zhi; Li, Wei-guang; He, Wen-jie; Han, Hong-da; Ding, Chi; Ma, Xiao-na; Qu, Yan-ming

2006-10-01

By means of immobilizing five kinds of activated carbon, we studied the influence between the chief activated carbon property items and immobilized bioactivated carbon (IBAC) purification effect with the correlation analysis. The result shows that the activated carbon property items which the correlation coefficient is up 0.7 include molasses, abrasion number, hardness, tannin, uniform coefficient, mean particle diameter and effective particle diameter; the activated carbon property items which the correlation coefficient is up 0.5 include pH, iodine, butane and tetrachloride. In succession, the partial correlation analysis shows that activated carbon property items mostly influencing on IBAC purification effect include molasses, hardness, abrasion number, uniform coefficient, mean particle diameter and effective particle diameter. The causation of these property items bringing influence on IBAC purification is that the activated carbon holes distribution (representative activated carbon property item is molasses) provides inhabitable location and adjust food for the dominance bacteria; the mechanical resist-crash property of activated carbon (representative activated carbon property items: abrasion number and hardness) have influence on the stability of biofilm; and the particle diameter size and distribution of activated carbon (representative activated carbon property items: uniform coefficient, mean particle diameter and effective particle diameter) can directly affect the force of water in IBAC filter bed, which brings influence on the dominance bacteria immobilizing on activated carbon.

Irrational "Coefficients" in Renaissance Algebra.

Science.gov (United States)

Oaks, Jeffrey A

2017-06-01

Argument From the time of al-Khwārizmī in the ninth century to the beginning of the sixteenth century algebraists did not allow irrational numbers to serve as coefficients. To multiply by x, for instance, the result was expressed as the rhetorical equivalent of . The reason for this practice has to do with the premodern concept of a monomial. The coefficient, or "number," of a term was thought of as how many of that term are present, and not as the scalar multiple that we work with today. Then, in sixteenth-century Europe, a few algebraists began to allow for irrational coefficients in their notation. Christoff Rudolff (1525) was the first to admit them in special cases, and subsequently they appear more liberally in Cardano (1539), Scheubel (1550), Bombelli (1572), and others, though most algebraists continued to ban them. We survey this development by examining the texts that show irrational coefficients and those that argue against them. We show that the debate took place entirely in the conceptual context of premodern, "cossic" algebra, and persisted in the sixteenth century independent of the development of the new algebra of Viète, Decartes, and Fermat. This was a formal innovation violating prevailing concepts that we propose could only be introduced because of the growing autonomy of notation from rhetorical text.

Extracting electron backscattering coefficients from backscattered electron micrographs

International Nuclear Information System (INIS)

Zupanic, F.

2010-01-01

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

Anomaly coefficients: Their calculation and congruences

International Nuclear Information System (INIS)

Braden, H.W.

1988-01-01

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

A new consistent definition of the homogenized diffusion coefficient of a lattice, limitations of the homogenization concept, and discussion of previously defined coefficients

International Nuclear Information System (INIS)

Deniz, V.C.

1978-01-01

The problem concerned with the correct definition of the homogenized diffusion coefficient of a lattice, and the concurrent problem of whether or not a homogenized diffusion equation can be formally set up, is studied by a space-energy angle dependent treatment for a general lattice cell; using an operator notation which applies to any eigen-problem. It is shown that the diffusion coefficient should represent only leakage effects. A new definition of the diffusion coefficient is given, which combines within itself the individual merits of each of the two definitions of Benoist, and reduces to the 'uncorrected' Benoist coefficient in certain cases. The conditions under which a homogenized diffusion equation can be obtained are discussed. A compatison is made between the approach via a diffusion equation and the approach via the eigen-coefficients of Deniz. Previously defined diffusion coefficients are discussed, and it is shown that the transformed eigen-coefficients proposed by Gelbard and by Larsen are unsuitable as diffusion coefficients, and that the cell-edge normalization of the Bonalumi coefficient is not physically justifiable. (author)

Temperature and current coefficients of lasing wavelength in tunable diode laser spectroscopy.

Science.gov (United States)

Fukuda, M; Mishima, T; Nakayama, N; Masuda, T

2010-08-01

The factors determining temperature and current coefficients of lasing wavelength are investigated and discussed under monitoring CO(2)-gas absorption spectra. The diffusion rate of Joule heating at the active layer to the surrounding region is observed by monitoring the change in the junction voltage, which is a function of temperature and the wavelength (frequency) deviation under sinusoidal current modulation. Based on the experimental results, the time interval of monitoring the wavelength after changing the ambient temperature or injected current (scanning rate) has to be constant at least to eliminate the monitoring error induced by the deviation of lasing wavelength, though the temperature and current coefficients of lasing wavelength differ with the rate.

Probability based calibration of pressure coefficients

DEFF Research Database (Denmark)

Hansen, Svend Ole; Pedersen, Marie Louise; Sørensen, John Dalsgaard

2015-01-01

Normally, a consistent basis for calculating partial factors focuses on a homogeneous reliability index neither depending on which material the structure is constructed of nor the ratio between the permanent and variable actions acting on the structure. Furthermore, the reliability index should n...... the characteristic shape coefficients are based on mean values as specified in background documents to the Eurocodes. Importance of hidden safeties judging the reliability is discussed for wind actions on low-rise structures....... not depend on the type of variable action. A probability based calibration of pressure coefficients have been carried out using pressure measurements on the standard CAARC building modelled on scale of 1:383. The extreme pressures measured on the CAARC building model in the wind tunnel have been fitted.......3, the Eurocode partial factor of 1.5 for variable actions agrees well with the inherent uncertainties of wind actions when the pressure coefficients are determined using wind tunnel test results. The increased bias and uncertainty when pressure coefficients mainly are based on structural codes lead to a larger...

Axially symmetric reconstruction of plasma emission and absorption coefficients

International Nuclear Information System (INIS)

Yang Lixin; Jia Hui; Yang Jiankun; Li Xiujian; Chen Shaorong; Liu Xishun

2013-01-01

A layered structure imaging model is developed in order to reconstruct emission coefficients and absorption coefficients simultaneously, in laser fusion core plasma diagnostics. A novel axially symmetric reconstruction method that utilizes the LM (Levenberg-Marquardt) nonlinear least squares minimization algorithm is proposed based on the layered structure. Numerical simulation results demonstrate that the proposed method is sufficiently accurate to reconstruct emission coefficients and absorption coefficients, and when the standard deviation of noise is 0.01, the errors of emission coefficients and absorption coefficients are 0.17, 0.22, respectively. Furthermore, this method could perform much better on reconstruction effect compared with traditional inverse Abel transform algorithms. (authors)

Estimating Runoff Coefficients Using Weather Radars

DEFF Research Database (Denmark)

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...... of separate subcatchments. The method is demonstrated through a case study of an urban drainage catchment (678ha) located in the municipality of Aarhus, Denmark. The study has proven it is possible to use corresponding measurements of the relative rainfall distribution over the catchment and runoff...... measurements to identify the runoff coefficients at subcatchment level. The number of potential subcatchments is limited by the number of available rainfall events with a sufficient spatial variability....

Diffusion coefficient adaptive correction in Lagrangian puff model

International Nuclear Information System (INIS)

Tan Wenji; Wang Dezhong; Ma Yuanwei; Ji Zhilong

2014-01-01

Lagrangian puff model is widely used in the decision support system for nuclear emergency management. The diffusion coefficient is one of the key parameters impacting puff model. An adaptive method was proposed in this paper, which could correct the diffusion coefficient in Lagrangian puff model, and it aimed to improve the accuracy of calculating the nuclide concentration distribution. This method used detected concentration data, meteorological data and source release data to estimate the actual diffusion coefficient with least square method. The diffusion coefficient adaptive correction method was evaluated by Kincaid data in MVK, and was compared with traditional Pasquill-Gifford (P-G) diffusion scheme method. The results indicate that this diffusion coefficient adaptive correction method can improve the accuracy of Lagrangian puff model. (authors)

Taylor coefficients and coefficient multipliers of Hardy and Bergman-type spaces

CERN Document Server

Jevtić, Miroljub; Arsenović, Miloš

2016-01-01

This book provides a systematic overview of the theory of Taylor coefficients of functions in some classical spaces of analytic functions and especially of the coefficient multipliers between spaces of Hardy type. Offering a comprehensive reference guide to the subject, it is the first of its kind in this area. After several introductory chapters covering the basic material, a large variety of results obtained over the past 80 years, including the most recent ones, are treated in detail. Several chapters end with discussions of practical applications and related topics that graduate students and experts in other subjects may find useful for their own purposes. Thus, a further aim of the book is to communicate to non-specialists some concrete facts that may be of value in their own work. The book can also be used as a textbook or a supplementary reference for an advanced graduate course. It is primarily intended for specialists in complex and functional analysis, graduate students, and experts in other related...

Measurement and prediction of aromatic solute distribution coefficients for aqueous-organic solvent systems. Final report

Energy Technology Data Exchange (ETDEWEB)

Campbell, J.R.; Luthy, R.G.

1984-06-01

Experimental and modeling activities were performed to assess techniques for measurement and prediction of distribution coefficients for aromatic solutes between water and immiscible organic solvents. Experiments were performed to measure distribution coefficients in both clean water and wastewater systems, and to assess treatment of a wastewater by solvent extraction. The theoretical portions of this investigation were directed towards development of techniques for prediction of solute-solvent/water distribution coefficients. Experiments were performed to assess treatment of a phenolic-laden coal conversion wastewater by solvent extraction. The results showed that solvent extraction for recovery of phenolic material offered several wastewater processing advantages. Distribution coefficients were measured in clean water and wastewater systems for aromatic solutes of varying functionality with different solvent types. It was found that distribution coefficients for these compounds in clean water systems were not statistically different from distribution coefficients determined in a complex coal conversion process wastewater. These and other aromatic solute distribution coefficient data were employed for evaluation of modeling techniques for prediction of solute-solvent/water distribution coefficients. Eight solvents were selected in order to represent various chemical classes: toluene and benzene (aromatics), hexane and heptane (alkanes), n-octanol (alcohols), n-butyl acetate (esters), diisopropyl ether (ethers), and methylisobutyl ketone (ketones). The aromatic solutes included: nonpolar compounds such as benzene, toluene and naphthalene, phenolic compounds such as phenol, cresol and catechol, nitrogenous aromatics such as aniline, pyridine and aminonaphthalene, and other aromatic solutes such as naphthol, quinolinol and halogenated compounds. 100 references, 20 figures, 34 tables.

Roughness coefficient and its uncertainty in gravel-bed river

Directory of Open Access Journals (Sweden)

Ji-Sung Kim

2010-06-01

Full Text Available Manning's roughness coefficient was estimated for a gravel-bed river reach using field measurements of water level and discharge, and the applicability of various methods used for estimation of the roughness coefficient was evaluated. Results show that the roughness coefficient tends to decrease with increasing discharge and water depth, and over a certain range it appears to remain constant. Comparison of roughness coefficients calculated by field measurement data with those estimated by other methods shows that, although the field-measured values provide approximate roughness coefficients for relatively large discharge, there seems to be rather high uncertainty due to the difference in resultant values. For this reason, uncertainty related to the roughness coefficient was analyzed in terms of change in computed variables. On average, a 20% increase of the roughness coefficient causes a 7% increase in the water depth and an 8% decrease in velocity, but there may be about a 15% increase in the water depth and an equivalent decrease in velocity for certain cross-sections in the study reach. Finally, the validity of estimated roughness coefficient based on field measurements was examined. A 10% error in discharge measurement may lead to more than 10% uncertainty in roughness coefficient estimation, but corresponding uncertainty in computed water depth and velocity is reduced to approximately 5%. Conversely, the necessity for roughness coefficient estimation by field measurement is confirmed.

A gain-coefficient switched Alexandrite laser

International Nuclear Information System (INIS)

Lee, Chris J; Van der Slot, Peter J M; Boller, Klaus-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 at a repetition rate of 5 Hz.

Activity coefficients at infinite dilution and physicochemical properties for organic solutes and water in the ionic liquid 1-(2-hydroxyethyl)-3-methylimidazolium trifluorotris(perfluoroethyl)phosphate

International Nuclear Information System (INIS)

Marciniak, Andrzej; Wlazło, Michał

2013-01-01

Highlights: • γ ∞ and K L for 65 solutes in the IL [C 2 OHmim][FAP] were determined by IGC. • Partial molar thermodynamics functions ΔG 1 E,∞ , ΔH 1 E,∞ and ΔS 1 E,∞ were calculated. • Selectivities and capacities for alkanes/thiophene separation problems were calculated. • LFER system constants as a function of T for [C 2 OHmim][FAP] were calculated. • Results were compared to other ILs based on the same cation and anion. -- Abstract: This work presents new data of activity coefficients at infinite dilution, γ ∞ of different organic solutes and water in the 1-(2-hydroxyethyl)-3-methylimidazolium trifluorotris(perfluoroethyl)phosphate, [C 2 OHmim][FAP] ionic liquid. Values of γ ∞ were determined for 65 organic solutes, including alkanes, alkenes, alkynes, cycloalkanes, aromatic hydrocarbons, alcohols, thiophene, ethers, ketones, esters, 1-nitropropane, aldehydes, acetonitrile and water by inverse gas chromatography within the temperature range from (318.15 to 368.15) K. The basic thermodynamic functions, such as partial molar excess Gibbs energies, ΔG 1 E,∞ , enthalpies, ΔH 1 E,∞ and entropies, ΔS 1 E,∞ at infinite dilution were calculated from the experimental γ ∞ values obtained over the temperature range. Additionally the gas–liquid partition coefficients, K L were determined. Experimental values of gas–liquid partition coefficients were used to determine the coefficients in the Abraham solvation parameter model (LFER). Results are compared to previously investigated ionic liquids with the same [C 2 OHmim] + cation and [FAP] − anion. The selectivity and capacity at infinite dilution for alkanes/thiophene extraction problems were calculated from experimental γ ∞ values to verify the possibility of investigated ionic liquid as an entrainer in liquid–liquid extraction

Recommendations for joint fatigue coefficients for welded P91 junctions at 550 °C

Energy Technology Data Exchange (ETDEWEB)

Matheron, P., E-mail: philippe.matheron@cea.fr; Aiello, G.; Ancelet, O.; Forest, L.

2016-04-15

Modified 9Cr1Mo steels are potential candidates as structural materials of GEN-IV nuclear reactors. Since the design of structural components is influenced by the presence of the welds, their mechanical properties are also included in the design codes. In the European code RCC-MRx, a weld is considered as a homogeneous (base metal) component with a margin coefficient, called weld coefficient. Currently no values of joint fatigue coefficients for P91 junctions are given in RCC-MRx. After a recall of the weld design rules contained in the code, this work presents the experimental activities carried out to characterize the fatigue behaviour of TIG welded P91 junctions at high temperatures. Finite elements calculations were performed on the basis of the characterization of the base and weld metal. The results of the tests validate the numerical results. Values of the weld joint fatigue coefficients for P91 are proposed for possible inclusion in RCC-MRx.

Quantum Non-Markovian Langevin Equations and Transport Coefficients

International Nuclear Information System (INIS)

Sargsyan, V.V.; Antonenko, N.V.; Kanokov, Z.; Adamian, G.G.

2005-01-01

Quantum diffusion equations featuring explicitly time-dependent transport coefficients are derived from generalized non-Markovian Langevin equations. Generalized fluctuation-dissipation relations and analytic expressions for calculating the friction and diffusion coefficients in nuclear processes are obtained. The asymptotic behavior of the transport coefficients and correlation functions for a damped harmonic oscillator that is linearly coupled in momentum to a heat bath is studied. The coupling to a heat bath in momentum is responsible for the appearance of the diffusion coefficient in coordinate. The problem of regression of correlations in quantum dissipative systems is analyzed

Roughness coefficients for stream channels in Arizona

Science.gov (United States)

Aldridge, B.N.; Garrett, J.M.

1973-01-01

When water flows in an open channel, energy is lost through friction along the banks and bed of the channel and through turbulence within the channel. The amount of energy lost is governed by channel roughness, which is expressed in terms of a roughness coefficient. An evaluation of the roughness coefficient is necessary in many hydraulic computations that involve flow in an open channel. Owing to the lack of satisfactory quantitative procedure, the ability of evaluate roughness coefficients can be developed only through experience; however, a basic knowledge of the methods used to assign the coefficients and the factors affecting them will be a great help. One of the most commonly used equations in open-channel hydraulics is that of Manning. The Manning equation is       1.486

Heat conduction coefficient and coefficient of linear thermal expansion of electric insulation materials for superconducting magnetic system

International Nuclear Information System (INIS)

Deev, V.I.; Sobolev, V.P.; Kruglov, A.B.; Pridantsev, A.I.

1984-01-01

Results of experimental investigation of heat conduction coefficient and coefficient of linear thermal expansion and thermal shrinkages of the STEF-1 textolite-glass widely used in superconducting magnetic systems as electric insulating and structural material are presented. Samples of two types have been died: sample axisa is perpendicular to a plae of fiberglass layers ad sample axis is parallel to a plane of fiberglass layers. Heat conduction coefficient was decreased almost a five times with temperature decrease from 300 up to 5K and was slightly dependent on a sample type. Temperature variation of linear dimensions in a sample of the first type occurs in twice as fast as compared to the sample of the second type

Breakdown coefficients and scaling properties of rain fields

Directory of Open Access Journals (Sweden)

D. Harris

1998-01-01

Full Text Available The theory of scale similarity and breakdown coefficients is applied here to intermittent rainfall data consisting of time series and spatial rain fields. The probability distributions (pdf of the logarithm of the breakdown coefficients are the principal descriptor used. Rain fields are distinguished as being either multiscaling or multiaffine depending on whether the pdfs of breakdown coefficients are scale similar or scale dependent, respectively. Parameter  estimation techniques are developed which are applicable to both multiscaling and multiaffine fields. The scale parameter (width, σ, of the pdfs of the log-breakdown coefficients is a measure of the intermittency of a field. For multiaffine fields, this scale parameter is found to increase with scale in a power-law fashion consistent with a bounded-cascade picture of rainfall modelling. The resulting power-law exponent, H, is indicative of the smoothness of the field. Some details of breakdown coefficient analysis are addressed and a theoretical link between this analysis and moment scaling analysis is also presented. Breakdown coefficient properties of cascades are also investigated in the context of parameter estimation for modelling purposes.

Infinite dilution activity coefficients of volatile organic compounds in two ionic liquids composed of the tris(pentafluoroethyl)trifluorophosphate ([FAP]) anion and a functionalized cation

International Nuclear Information System (INIS)

Órfão, Eliana Fernandes; Dohnal, Vladimír; Blahut, Aleš

2013-01-01

Highlights: • Limiting activity coefficients and gas–liquid partition coefficients for 30 VOCs were determined by GLC. • Solution thermodynamic quantities were derived and analyzed. • [MO-EMPYR][FAP] and [HO-EMIM][FAP] were identified as ILs of very low and very high cohesivity, respectively. • [HO-EMIM][FAP] is an IL of extreme H-bond acidity exhibiting superior performance for petrochemical separations. • Both studied [FAP] ILs were indicated to separate some azeotropic mixtures of alcohols with aprotic oxygenates. -- Abstract: Interactions of volatile organic compounds with two ionic liquids (ILs) containing tris(pentafluoroethyl)trifluorophosphate ([FAP]) anion and a functionalized cation, 1-(2-hydroxyethyl)-3-methylimidazolium ([HO-EMIM]) and 1-(2-methoxyethyl)-1-methylpyrrolidinium ([MO-EMPYR]), were explored through systematic GLC retention measurements. Infinite dilution activity coefficients γ 1 ∞ and gas–liquid partition coefficients K L of 30 selected solutes in [HO-EMIM][FAP] and [MO-EMPYR][FAP] were determined at five temperatures in the range from (318.15 to 353.15) K. Partial molar excess enthalpies and entropies at infinite dilution were derived from the temperature dependence of the γ 1 ∞ values. The Linear Free Energy Relationship (LFER) solvation model was used to correlate the K L values. The LFER correlation parameters and excess thermodynamic functions were analyzed to identify molecular interactions operating between the ILs and the individual solutes. By comparing the behaviors of the studied ILs and of their closely similar unfunctionalized analogs, net effects imparted by cation functionalization were also disclosed. The cohesivity of the two ILs was shown to differ dramatically: while [MO-EMPYR][FAP] ranks among ILs to the least cohesive, [HO-EMIM][FAP] belongs to the most cohesive ones. Both [HO-EMIM][FAP] and [MO-EMPYR][FAP] are capable of interacting with solutes specifically through dipolarity/polarizibility and

Thermodynamics of electrolytes. III. Activity and osmotic coefficients for 2-2 electrolytes

Energy Technology Data Exchange (ETDEWEB)

Pitzer, K.S.; Mayorga, G.

1974-01-01

The peculiar behavior of 2-2 and higher valence type electrolytes is discussed in terms of various theories some of which assume, while others do not, an equilibrium between separated ions and ion pairs as distinct chemical species. It is recognized that in some cases a distinct species of inner-shell ion pairs is indicated by spectroscopic or ultrasonic data. Nevertheless, there are many advantages in representing, if possible, the properties of these electrolytes by appropriate virial coefficients and without chemical association equilibria. It is shown that this is possible and is conveniently accomplished by the addition of these equations are given for nine solutes. It is also noted that these equations have been successfully applied to mixed electrolytes involving one component of the 2-2 type. 2 figures, 1 table.

Sorption kinetics of polycyclic aromatic hydrocarbons removal using granular activated carbon: Intraparticle diffusion coefficients

International Nuclear Information System (INIS)

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

2008-01-01

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

Lattice cell diffusion coefficients. Definitions and comparisons

International Nuclear Information System (INIS)

Hughes, R.P.

1980-01-01

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

Heat transfer coefficient of cryotop during freezing.

Science.gov (United States)

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

2013-01-01

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

Soccer ball lift coefficients via trajectory analysis

International Nuclear Information System (INIS)

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 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.

Soccer ball lift coefficients via trajectory analysis

Energy Technology Data Exchange (ETDEWEB)

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.

Factorization of Transport Coefficients in Macroporous Media

DEFF Research Database (Denmark)

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...

Monte Carlo based diffusion coefficients for LMFBR analysis

International Nuclear Information System (INIS)

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

2010-01-01

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

Torsion method for measuring piezooptic coefficients

Energy Technology Data Exchange (ETDEWEB)

Skab, I.; Smaga, I.; Savaryn, V.; Vasylkiv, Yu.; Vlokh, R. [Institute of Physical Optics, Lviv (Ukraine)

2011-01-15

We develop and describe analytically a torsion method for measuring piezooptic coefficients associated with shear stresses. It is shown that the method enables to increase significantly the accuracy of determination of piezooptic coefficients. The method and the appropriate apparatus are verified experimentally on the example of LiNbO{sub 3} crystals. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Alkylarylnitrosoureas--stability in aqueous solution, partition coefficient, alkylating activity and its relationship to SCE induction in Chinese hamster V 79-E cells.

Science.gov (United States)

Mendel, J; Thust, R; Schwarz, H

1982-01-01

The alkylating activity, chemical stability in aqueous solution (pH 7.0; 37 degrees C), and partition coefficient (octanol/water) of the following compounds were determined: 1-methyl-3-phenyl-1-nitrosourea (MPNU), 1-ethyl-3-phenyl-1-nitrosourea (EPNU), 1-isopropyl-3-phenyl-1-nitrosourea (i-PrPNU), 1-methyl-3-(p-fluorophenyl)-1-nitrosourea (F-MPNU), 1-methyl-3-(p-chlorophenyl)-1-nitrosourea (Cl-MPNU), 1-methyl-3-(p-bromophenyl)-1-nitrosourea (Br-MPNU), 1,3-dimethyl-3-phenyl-1-nitrosourea (DMPNU), and 1-methyl-3-naphthyl-1-nitrosocarbamate (NCA). 1-Methyl-1-nitrosourea (MNU) and 1-ethyl-1-nitrosourea (ENU) were used for the comparison. THe rate of decomposition in aqueous solution is discussed concerning the influences of the substituents at the 1- and 3-N-atom. The mono- and disubstituted N-nitrosoureas showed a coarse correlation between alkylating activity and SCE induction in Chinese hamster V 79-E cells. On the other hand, this correlation is missing in the case of NCA, which is a potent SCE inducer despite relatively low alkylating activity. DMPNU is the strongest SCE inducer, but this compound shows a high stability in aqueous solution and, consequently, we were not able to detect an alkylating activity.

Isopiestic determination of the osmotic and activity coefficients of the {l_brace}yKCl + (1 - y)K{sub 2}HPO{sub 4}{r_brace}(aq) system at T = 298.15 K

Energy Technology Data Exchange (ETDEWEB)

Popovic, Daniela Z. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 001 Belgrade (Serbia); Miladinovic, Jelena, E-mail: duma@tmf.bg.ac.rs [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 001 Belgrade (Serbia); Todorovic, Milica D.; Zrilic, Milorad M. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 001 Belgrade (Serbia); Rard, Joseph A., E-mail: solution_chemistry2@comcast.net [4363 Claremont Way, Livermore, CA 94550 (United States)

2011-12-15

Highlights: > Isopiestic measurements were made for {l_brace}yKCl + (1 - y)K{sub 2}HPO{sub 4}{r_brace}(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 K{sub 2}HPO{sub 4} 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{sup -1} using CaCl{sub 2}(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 HPO{sub 4}{sup 2-}(aq) and, consequently, no previous measurements are available for comparison with the present results. The present study yields Cl{sup -}HPO{sub 4}{sup 2-} 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.

Densities and solubilities of Glycylglycine and Glycyl-L-Alanine in Aqueous Electrolyte Solutions

DEFF Research Database (Denmark)

Breil, Martin Peter; Mollerup, Jørgen; Rudolph, E. Susanne J.

2004-01-01

Solubilities of glycylglycine and glycyl-L-alanine in aqueous electrolyte solutions containing 0-6 molal NaCl, 0-1 molal Na2SO4, and 0-1 molal (NH4)(2)SO4, have been determined experimentally at 298.15 K and atmospheric pressure. The solubility of glycylglycine and glycyl-L-alanine in pure water...... is 1.74 and 4.78 mol/kg of water, respectively. The solubility of glycylglycine in salt solutions of NaCl, Na2SO4, and (NH4)(2)SO4 show a moderate salting-in effect. The solubility of glycyl-L-alanine show a minor or no salting-in effect at low salt concentrations and a moderate salting-out effect...... at higher salt concentrations in NaCl and Na2SO4, and in (NH4)(2)SO4 the solubility is almost constant. The densities of the solutions have been determined experimentally, and the volume expansions by dissolving salt and dipeptide in water have been calculated. (C) 2003 Elsevier B.V. All rights reserved....

Transfer coefficients for terrestrial foodchain: their derivation and limitations

International Nuclear Information System (INIS)

Ng, Y.C.; Colsher, C.S.; Thompson, S.E.

1979-01-01

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

Ideal related K-theory with coefficients

DEFF Research Database (Denmark)

Eilers, Soren; Restorff, Gunnar; Ruiz, Efren

2017-01-01

In this paper, we define an invariant, which we believe should be the substitute for total K-theory in the case when there is one distinguished ideal. Moreover, some diagrams relating the new groups to the ordinary K-groups with coefficients are constructed. These diagrams will in most cases help...... to determine the new groups, and will in a companion paper be used to prove a universal multi-coefficient theorem for the one distinguished ideal case for a large class of algebras......In this paper, we define an invariant, which we believe should be the substitute for total K-theory in the case when there is one distinguished ideal. Moreover, some diagrams relating the new groups to the ordinary K-groups with coefficients are constructed. These diagrams will in most cases help...

Funciones termodinámicas relativas a la transferencia del ketoprófen desde el agua hasta algunos sistemas orgánicos Thermodynamic functions relative to the transfer of ketoprofen from water to some organic systems

Directory of Open Access Journals (Sweden)

Hernán R. Lozano

2006-07-01

Full Text Available The thermodynamics of molal partitioning of ketoprofen (KTP was studied in cyclohexane/buffer (CH/W, octanol/buffer (ROH/W, and dimyristoyl phosphatidylcholine (DMPC, dipalmitoyl phosphatidylcholine (DPPC, and egg lecithin (EGG/W liposome systems. In all cases the partition coefficients (Kmo/wwere greater than unity; therefore the standard free energies of transfer were negative indicating affinity of KTP for organic media. The Kmo/w values were approximately seventy-fold higher in the ROH/W system compared with the CH/W system. On the other hand, the Kmo/w values were approximately ten or fifty-fold higher in the liposomes compared with the ROH/W system. In all cases, the standard enthalpies and entropies of transfer of KTP were positive indicating some degree of participation of the hydrophobic hydration on partitioning processes.

Resummed coefficient function for the shape function

OpenAIRE

Aglietti, U.

2001-01-01

We present a leading evaluation of the resummed coefficient function for the shape function. It is also shown that the coefficient function is short-distance-dominated. Our results allow relating the shape function computed on the lattice to the physical QCD distributions.

Alternatives to Pearson's and Spearman's Correlation Coefficients

OpenAIRE

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.

Coefficients of tracer transfer through membranes. Pt. 7

Energy Technology Data Exchange (ETDEWEB)

Dorabialska, A; Hawlicka, E; Plonka, A [Politechnika Lodzka (Poland)

1974-01-01

The doubled value of the tracer transfer coefficient in the self-diffusion process is equal to the sum of tracer transfer coefficients in the diffusion and interfusion processes. The fundamental phenomenological relation can be deduced for the coefficients of tracer transfer between two phases of electrolyte solutions spearated by a virtual boundary. Indeed, the doubled value of the tracer mobility in the self-diffusion experiment (no concentration gradient of the traced substance) is equal to the sum of the tracer mobilities in the diffusion (tracer movement along with the concentration gradient of the traced substance) and interfusion experiments (tracer movement against the concentration gradient of the traced substance). Thus the doubled value of the tracer transfer coefficient in the self-diffusion process should be equal to the sum of tracer transfer coefficients in the diffusion and interfusion processes. The experimental verification of that fundamental relation is presented.

Algebraic polynomials with random coefficients

Directory of Open Access Journals (Sweden)

K. Farahmand

2002-01-01

Full Text Available This paper provides an asymptotic value for the mathematical expected number of points of inflections of a random polynomial of the form a0(ω+a1(ω(n11/2x+a2(ω(n21/2x2+…an(ω(nn1/2xn when n is large. The coefficients {aj(w}j=0n, w∈Ω are assumed to be a sequence of independent normally distributed random variables with means zero and variance one, each defined on a fixed probability space (A,Ω,Pr. A special case of dependent coefficients is also studied.

Estimating varying coefficients for partial differential equation models.

Science.gov (United States)

Zhang, Xinyu; Cao, Jiguo; Carroll, Raymond J

2017-09-01

Partial differential equations (PDEs) are used to model complex dynamical systems in multiple dimensions, and their parameters often have important scientific interpretations. In some applications, PDE parameters are not constant but can change depending on the values of covariates, a feature that we call varying coefficients. We propose a parameter cascading method to estimate varying coefficients in PDE models from noisy data. Our estimates of the varying coefficients are shown to be consistent and asymptotically normally distributed. The performance of our method is evaluated by a simulation study and by an empirical study estimating three varying coefficients in a PDE model arising from LIDAR data. © 2017, The International Biometric Society.

Clebsch-Gordan and Racah coefficients of SUpq(2)

International Nuclear Information System (INIS)

Kachurik, I.I.

1993-01-01

Explicit expressions for the Clebsch-Gordan coefficients and for the Racah coefficients of the two-parametric quantum algebra SU pq (2) are derived. They are given as finite sums and as terminating basic hypergeometric functions 3 φ 2 and 4 φ 3 . It is indicated how other expressions for these coefficients can be derived with the help of basic hypergeometric functions. (author). 11 refs

On some properties of SU(3 fusion coefficients

Directory of Open Access Journals (Sweden)

Robert Coquereaux

2016-11-01

Full Text Available Three aspects of the SU(3 fusion coefficients are revisited: the generating polynomials of fusion coefficients are written explicitly; some curious identities generalizing the classical Freudenthal–de Vries formula are derived; and the properties of the fusion coefficients under conjugation of one of the factors, previously analyzed in the classical case, are extended to the affine algebra suˆ(3 at finite level.

Variable-coefficient higher-order nonlinear Schroedinger model in optical fibers: Variable-coefficient bilinear form, Baecklund transformation, brightons and symbolic computation

International Nuclear Information System (INIS)

Tian Bo; Gao Yitian; Zhu Hongwu

2007-01-01

Symbolically investigated in this Letter is a variable-coefficient higher-order nonlinear Schroedinger (vcHNLS) model for ultrafast signal-routing, fiber laser systems and optical communication systems with distributed dispersion and nonlinearity management. Of physical and optical interests, with bilinear method extend, the vcHNLS model is transformed into a variable-coefficient bilinear form, and then an auto-Baecklund transformation is constructed. Constraints on coefficient functions are analyzed. Potentially observable with future optical-fiber experiments, variable-coefficient brightons are illustrated. Relevant properties and features are discussed as well. Baecklund transformation and other results of this Letter will be of certain value to the studies on inhomogeneous fiber media, core of dispersion-managed brightons, fiber amplifiers, laser systems and optical communication links with distributed dispersion and nonlinearity management

Micro- and macroscale coefficients of friction of cementitious materials

International Nuclear Information System (INIS)

Lomboy, Gilson; Sundararajan, Sriram; Wang, Kejin

2013-01-01

Millions of metric tons of cementitious materials are produced, transported and used in construction each year. The ease or difficulty of handling cementitious materials is greatly influenced by the material friction properties. In the present study, the coefficients of friction of cementitious materials were measured at the microscale and macroscale. The materials tested were commercially-available Portland cement, Class C fly ash, and ground granulated blast furnace slag. At the microscale, the coefficient of friction was determined from the interaction forces between cementitious particles using an Atomic Force Microscope. At the macroscale, the coefficient of friction was determined from stresses on bulk cementitious materials under direct shear. The study indicated that the microscale coefficient of friction ranged from 0.020 to 0.059, and the macroscale coefficient of friction ranged from 0.56 to 0.75. The fly ash studied had the highest microscale coefficient of friction and the lowest macroscale coefficient of friction. -- Highlights: •Microscale (interparticle) coefficient of friction (COF) was determined with AFM. •Macroscale (bulk) COF was measured under direct shear. •Fly ash had the highest microscale COF and the lowest macroscale COF. •Portland cement against GGBFS had the lowest microscale COF. •Portland cement against Portland cement had the highest macroscale COF

Heat transfer coefficient for boiling carbon dioxide

DEFF Research Database (Denmark)

Knudsen, Hans Jørgen Høgaard; Jensen, Per Henrik

1998-01-01

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

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

Science.gov (United States)

Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

2016-11-01

We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

[Hydrologic variability and sensitivity based on Hurst coefficient and Bartels statistic].

Science.gov (United States)

Lei, Xu; Xie, Ping; Wu, Zi Yi; Sang, Yan Fang; Zhao, Jiang Yan; Li, Bin Bin

2018-04-01

Due to the global climate change and frequent human activities in recent years, the pure stochastic components of hydrological sequence is mixed with one or several of the variation ingredients, including jump, trend, period and dependency. It is urgently needed to clarify which indices should be used to quantify the degree of their variability. In this study, we defined the hydrological variability based on Hurst coefficient and Bartels statistic, and used Monte Carlo statistical tests to test and analyze their sensitivity to different variants. When the hydrological sequence had jump or trend variation, both Hurst coefficient and Bartels statistic could reflect the variation, with the Hurst coefficient being more sensitive to weak jump or trend variation. When the sequence had period, only the Bartels statistic could detect the mutation of the sequence. When the sequence had a dependency, both the Hurst coefficient and the Bartels statistics could reflect the variation, with the latter could detect weaker dependent variations. For the four variations, both the Hurst variability and Bartels variability increased with the increases of variation range. Thus, they could be used to measure the variation intensity of the hydrological sequence. We analyzed the temperature series of different weather stations in the Lancang River basin. Results showed that the temperature of all stations showed the upward trend or jump, indicating that the entire basin had experienced warming in recent years and the temperature variability in the upper and lower reaches was much higher. This case study showed the practicability of the proposed method.

Power coefficient anomaly in Joyo, (2)

International Nuclear Information System (INIS)

Ishikawa, Makoto; Yamashita, Yoshioki; Sasaki, Makoto; Nara, Yoshihiko.

1981-12-01

In this report, the presumption about the mechanism having caused the power coefficient anomaly in Joyo during the 75 MW power-raising test in 1979 is described. After the previous report, the new information about the results of the post-irradiation examination and the analysis of the power coefficient of Joyo were able to be obtained. From these information, the mechanism of causing the anomaly was presumed as follows. In 50 MW operation, the fuel burnup reached about 10,000 MWD/ton at the end of second cycle, and produced fission gas was almost retained in fuel pellets. When the power was raised from 50 MW to 75 MW for the first time, the fission gas began to be released when 50 MW was somewhat exceeded. The fission gas release caused the temperature rise and cracking of fuel pellets, and elongated fuel stack length abruptly. These phenomena induced to enlarge the fuel expansion reactivity effect and Doppler reactivity effect, and caused the anomalous behavior of power coefficient. After reaching 75 MW, the fuel stack length did not respond normally to reactor power change, and the magnitude of power coefficient became smaller. The reactivity was lost considerably from the core after the anomaly. (Kako, I.)

Transport Coefficients for dense hard-disk systems

NARCIS (Netherlands)

Garcia-Rojo, R.; Luding, Stefan; Brey, J. Javier; Ooms, G.; Hoogendoorn, C.J.

2007-01-01

A study of the transport coefficients of a system of elastic hard disks, based on the use of Helfand-Einstein expressions is reported. The pressure, the viscosity, and the heat conductivity are examined for different density and system-size. While most transport coefficients agree with Enskog theory

Riesz frames and approximation of the frame coefficients

DEFF Research Database (Denmark)

Casazza, P.; Christensen, Ole

1998-01-01

A frame is a fmaily {f i } i=1 ∞ of elements in a Hilbert space with the property that every element in can be written as a (infinite) linear combination of the frame elements. Frame theory describes how one can choose the corresponding coefficients, which are called frame coefficients. From...... the mathematical point of view this is gratifying, but for applications it is a problem that the calculation requires inversion of an operator on . The projection method is introduced in order to avoid this problem. The basic idea is to consider finite subfamilies {f i } i=1 n of the frame and the orthogonal...... projection Pn onto its span. For has a representation as a linear combination of fi, i=1,2,..., n and the corresponding coefficients can be calculated using finite dimensional methods. We find conditions implying that those coefficients converge to the correct frame coefficients as n→∞, in which case we have...

On finding algebraic expressions for genealogical coefficients

International Nuclear Information System (INIS)

Kanyauskas, J.M.; Shimonis, V.Ch.; Rudzikas, Z.B.

1979-01-01

It has been attempted to obtain analytical expressions for genealogical coefficients with one detached electron in the case of L-S coupling. A method of second quantization and tensorial properties of the quasi-spin operator are applied. It is restricted to the states for the classification of which the seigniority quantum number v is sufficient. Three ways of the acquirement of these expressions are discussed: 1. In the recurrent way wave functions of N and N-1 electrons are built, consequently expressing these functions in terms of the creation-annihilation operators. 2. Recurrent summation with the use of evident, simple genealogical coefficients. 3. Using the ratios, connecting the genealogical coefficients with the normalized multiplier. The data are presented in formulae and discussions. The generalization of the Redmond's formula is obtained and relatively simple algebraic expressions of the genealogical coefficients of the equivalent electron configurations, for the distinction of the recurrent terms of which introduction of the seigniority quantum number v is sufficient, are given

The Binomial Coefficient for Negative Arguments

OpenAIRE

Kronenburg, M. J.

2011-01-01

The definition of the binomial coefficient in terms of gamma functions also allows non-integer arguments. For nonnegative integer arguments the gamma functions reduce to factorials, leading to the well-known Pascal triangle. Using a symmetry formula for the gamma function, this definition is extended to negative integer arguments, making the symmetry identity for binomial coefficients valid for all integer arguments. The agreement of this definition with some other identities and with the bin...

Analysis of Satellite Drag Coefficient Based on Wavelet Transform

Science.gov (United States)

Liu, Wei; Wang, Ronglan; Liu, Siqing

Abstract: Drag coefficient sequence was obtained by solving Tiangong1 continuous 55days GPS orbit data with different arc length. The same period solar flux f10.7 and geomagnetic index Ap ap series were high and low frequency multi-wavelet decomposition. Statistical analysis results of the layers sliding correlation between space environmental parameters and decomposition of Cd, showed that the satellite drag coefficient sequence after wavelet decomposition and the corresponding level of f10.7 Ap sequence with good lag correlation. It also verified that the Cd prediction is feasible. Prediction residuals of Cd with different regression models and different sample length were analysed. The results showed that the case was best when setting sample length 20 days and f10.7 regression model were used. It also showed that NRLMSIS-00 model's response in the region of 350km (Tiangong's altitude) and low-middle latitude (Tiangong's inclination) is excessive in ascent stage of geomagnetic activity Ap and is inadequate during fall off segment. Additionally, the low-frequency decomposition components NRLMSIS-00 model's response is appropriate in f10.7 rising segment. High frequency decomposition section, Showed NRLMSIS-00 model's response is small-scale inadequate during f10.7 ascent segment and is reverse in decline of f10.7. Finally, the potential use of a summary and outlook were listed; This method has an important reference value to improve the spacecraft orbit prediction accuracy. Key words: wavelet transform; drag coefficient; lag correlation; Tiangong1;space environment

Forecast Correlation Coefficient Matrix of Stock Returns in Portfolio Analysis

OpenAIRE

Zhao, Feng

2013-01-01

In Modern Portfolio Theory, the correlation coefficients decide the risk of a set of stocks in the portfolio. So, to understand the correlation coefficients between returns of stocks, is a challenge but is very important for the portfolio management. Usually, the stocks with small correlation coefficients or even negative correlation coefficients are preferred. One can calculate the correlation coefficients of stock returns based on the historical stock data. However, in order to control the ...

Negative power coefficient on PHWRs with CARA fuel

International Nuclear Information System (INIS)

Lestani, H.A.; González, H.J.; Florido, P.C.

2014-01-01

Highlights: • A PHWR fuel was optimized to obtain a negative power coefficient. • Fuel cost, being a measure of design investment efficiency, was optimized. • Influence on power coefficient of geometrical and economical parameters’ was studied. • Different neutronic absorbers were studied; pure absorbers can be used. • Thermal and economical models were developed to complement neutronic assessment. - Abstract: A study of power coefficient of reactivity in heavy water reactors is made analyzing the reactivity components of fuels with several modifications oriented at reducing the coefficient. A cell model is used for neutronics calculations; a non-linear two dimensional model is used to evaluate the thermal changes that follow a power change; and a levelized unit energy cost model is used to assess the economical feasibility of the design changes introduced to reduce power coefficient. The necessity of modelling all the aforementioned quantities in a coupled scheme is stressed, as a strong interdependence was found. A series of design changes complied with a negative power coefficient of reactivity, with a feasible power radial distribution and with low refuelling cost. Some investigation lines that exceed the fuel cell study and deal with the plant operation are marked as potentially addressing the stable operation of big heavy water reactors

Minimum wall pressure coefficient of orifice plate energy dissipater

Directory of Open Access Journals (Sweden)

Wan-zheng Ai

2015-01-01

Full Text Available Orifice plate energy dissipaters have been successfully used in large-scale hydropower projects due to their simple structure, convenient construction procedure, and high energy dissipation ratio. The minimum wall pressure coefficient of an orifice plate can indirectly reflect its cavitation characteristics: the lower the minimum wall pressure coefficient is, the better the ability of the orifice plate to resist cavitation damage is. Thus, it is important to study the minimum wall pressure coefficient of the orifice plate. In this study, this coefficient and related parameters, such as the contraction ratio, defined as the ratio of the orifice plate diameter to the flood-discharging tunnel diameter; the relative thickness, defined as the ratio of the orifice plate thickness to the tunnel diameter; and the Reynolds number of the flow through the orifice plate, were theoretically analyzed, and their relationships were obtained through physical model experiments. It can be concluded that the minimum wall pressure coefficient is mainly dominated by the contraction ratio and relative thickness. The lower the contraction ratio and relative thickness are, the larger the minimum wall pressure coefficient is. The effects of the Reynolds number on the minimum wall pressure coefficient can be neglected when it is larger than 105. An empirical expression was presented to calculate the minimum wall pressure coefficient in this study.

Measuring device for the temperature coefficient of reactor moderators

International Nuclear Information System (INIS)

Nakano, Yuzo.

1987-01-01

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

Non-linear Bayesian update of PCE coefficients

KAUST Repository

Litvinenko, Alexander

2014-01-06

Given: a physical system modeled by a PDE or ODE with uncertain coefficient q(?), a measurement operator Y (u(q), q), where u(q, ?) uncertain solution. Aim: to identify q(?). The mapping from parameters to observations is usually not invertible, hence this inverse identification problem is generally ill-posed. To identify q(!) we derived non-linear Bayesian update from the variational problem associated with conditional expectation. To reduce cost of the Bayesian update we offer a unctional approximation, e.g. polynomial chaos expansion (PCE). New: We apply Bayesian update to the PCE coefficients of the random coefficient q(?) (not to the probability density function of q).

Non-linear Bayesian update of PCE coefficients

KAUST Repository

Litvinenko, Alexander; Matthies, Hermann G.; Pojonk, Oliver; Rosic, Bojana V.; Zander, Elmar

2014-01-01

Given: a physical system modeled by a PDE or ODE with uncertain coefficient q(?), a measurement operator Y (u(q), q), where u(q, ?) uncertain solution. Aim: to identify q(?). The mapping from parameters to observations is usually not invertible, hence this inverse identification problem is generally ill-posed. To identify q(!) we derived non-linear Bayesian update from the variational problem associated with conditional expectation. To reduce cost of the Bayesian update we offer a unctional approximation, e.g. polynomial chaos expansion (PCE). New: We apply Bayesian update to the PCE coefficients of the random coefficient q(?) (not to the probability density function of q).

Non-vanishing of Taylor coefficients and Poincaré series

DEFF Research Database (Denmark)

O'Sullivan, C.; Risager, Morten S.

2013-01-01

We prove recursive formulas for the Taylor coefficients of cusp forms, such as Ramanujan's Delta function, at points in the upper half-plane. This allows us to show the non-vanishing of all Taylor coefficients of Delta at CM points of small discriminant as well as the non-vanishing of certain...... Poincaré series. At a "generic" point, all Taylor coefficients are shown to be non-zero. Some conjectures on the Taylor coefficients of Delta at CM points are stated....

Development of reflectance-based crop coefficients for corn

International Nuclear Information System (INIS)

Neale, C.M.U.; Bausch, W.C.; Heermann, D.F.

1989-01-01

Concurrent measurements of reflected canopy radiation and the basal crop coefficient (K^b) for corn were conducted throughout a season in order to develop a reflectance-based crop coefficient model. Reflectance was measured in Landsat Thematic Mapper bands TM3 (0.63 - 0.69 um) and TM4 (0.76 - 0.90 um) and used in the calculation of a vegetation index called the normalized difference (ND). A linear transformation of the ND was used as the reflectance-based crop coefficient (Kcr). The transformation equates the ND for dry bare soil and the ND at effective cover, to the basal crop coefficient for dry soil evaporation and at effective cover, respectively. Basal crop coefficient values for com were obtained from daily evapotranspiration measurements of corn and alfalfa, using hydraulic weighing lysimeters. The Richards growth curve function was fitted to both sets of data. The K^b values were determined to be within -2.6% and 4.7% of the K^^ values. The date of effective cover obtained from the K^b data was within four days of the date on which the ND curve reached its maxima according to the Richards function. A comparison of the Kcr with basal crop curves from the literature for several years of data indicated good agreement. Reflectance-based crop coefficients are sensitive to periods of slow and fast growth induced by weather conditions, resulting in a real time coefficient, independent from the traditional time base parameters based on the day of planting and effective cover

A new consistent definition of the homogenized diffusion coefficient of a lattice, limitations of the homogenization concept, and discussion of previously defined coefficients

International Nuclear Information System (INIS)

Deniz, V.C.

1980-01-01

The problem concerned with the correct definition of the homogenized diffusion coefficient of a lattice, and the concurrent problem of whether or not a homogenized diffusion equation can be formally set up, is studied by a space-energy-angle dependent treatment for a general lattice cell using an operator notation which applies to any eigen-problem. A new definition of the diffusion coefficient is given, which combines within itself the individual merits of the two definitions of Benoist. The relation between the new coefficient and the ''uncorrected'' Benoist coefficient is discussed by considering continuous-spectrum and multi-group diffusion equations. Other definitions existing in the literature are briefly discussed. It is concluded that a diffusion coefficient should represent only leakage effects. A comparison is made between the homogenization approach and the approach via eigen-coefficients, and brief indications are given of a possible scheme for the latter. (author)

Systematic Risk on Istanbul Stock Exchange: Traditional Beta Coefficient Versus Downside Beta Coefficient

Directory of Open Access Journals (Sweden)

Gülfen TUNA

2013-03-01

Full Text Available The aim of this study is to test the validity of Downside Capital Asset Pricing Model (D-CAPM on the ISE. At the same time, the explanatory power of CAPM's traditional beta and D-CAPM's downside beta on the changes in the average return values are examined comparatively. In this context, the monthly data for seventy three stocks that are continuously traded on the ISE for the period 1991-2009 is used. Regression analysis is applied in this study. The research results have shown that D-CAPM is valid on the ISE. In addition, it is obtained that the power of downside beta coefficient is higher than traditional beta coefficient on explaining the return changes. Therefore, it can be said that the downside beta is superior to traditional beta in the ISE for chosen period.

Comparisons of Lasker's coefficient of relationship in a Venezuelan town in two different periods.

Science.gov (United States)

Pinto-Cisternas, J; Zimmer, E; Barrai, I

1990-01-01

A formula for the standard error of Lasker's coefficient of relationship Ri derived from isonymy is proposed, and used to test for differences in relationship in two groups of pairs of spouses from the town of Quibor in Venezuela sampled one century apart. From analysis of the relationship, it was possible to attribute population growth also to immigration. Further, the study of the values of Ri showed that the surnames belonging to the male line are more frequent and stable in this population, which is characterized by a predominantly agricultural activity. From the analysis of the coefficients of relationship, the population of Quibor is also classified as patrilocal.

Solving Variable Coefficient Fourth-Order Parabolic Equation by ...

African Journals Online (AJOL)

Solving Variable Coefficient Fourth-Order Parabolic Equation by Modified initial guess Variational ... variable coefficient fourth order parabolic partial differential equations. The new method shows rapid convergence to the exact solution.

Exponential Reliability Coefficient based Reputation Mechanism for isolating selfish nodes in MANETs

Directory of Open Access Journals (Sweden)

J. Sengathir

2015-07-01

Full Text Available In mobile ad hoc networks, cooperation among active mobile nodes is considered to play a vital role in reliable transmission of data. But, the selfish mobile nodes present in an ad hoc environment refuse to forward neighbouring nodes’ packet for conserving its own energy. This intentional selfish behaviour drastically reduces the degree of cooperation maintained between the mobile nodes. Hence, a need arises for devising an effective mechanism which incorporates both energy efficiency and reputation into account for mitigating selfish behaviour in MANETs. In this paper, we propose an Exponential Reliability Coefficient based reputation Mechanism (ERCRM which isolates the selfish nodes from the routing path based on Exponential Reliability Coefficient (ExRC. This reliability coefficient manipulated through exponential failure rate based on moving average method highlights the most recent past behaviour of the mobile nodes for quantifying its genuineness. From the simulation results, it is evident that, the proposed ERCRM approach outperforms the existing Packet Conservation Monitoring Algorithm (PCMA and Spilt Half Reliability Coefficient based Mathematical Model (SHRCM in terms of performance evaluation metrics such as packet delivery ratio, throughput, total overhead and control overhead. Further, this ERCRM mechanism has a successful rate of 28% in isolating the selfish nodes from the routing path. Furthermore, it also aids in framing the exponential threshold point of detection as 0.4, where a maximum number of selfish nodes are identified when compared to the existing models available in the literature.

Clustering coefficient and community structure of bipartite networks

Science.gov (United States)

Zhang, Peng; Wang, Jinliang; Li, Xiaojia; Li, Menghui; Di, Zengru; Fan, Ying

2008-12-01

Many real-world networks display natural bipartite structure, where the basic cycle is a square. In this paper, with the similar consideration of standard clustering coefficient in binary networks, a definition of the clustering coefficient for bipartite networks based on the fraction of squares is proposed. In order to detect community structures in bipartite networks, two different edge clustering coefficients LC4 and LC3 of bipartite networks are defined, which are based on squares and triples respectively. With the algorithm of cutting the edge with the least clustering coefficient, communities in artificial and real world networks are identified. The results reveal that investigating bipartite networks based on the original structure can show the detailed properties that is helpful to get deep understanding about the networks.

DCCA cross-correlation coefficients reveals the change of both synchronization and oscillation in EEG of Alzheimer disease patients

Science.gov (United States)

Chen, Yingyuan; Cai, Lihui; Wang, Ruofan; Song, Zhenxi; Deng, Bin; Wang, Jiang; Yu, Haitao

2018-01-01

Alzheimer's disease (AD) is a degenerative disorder of neural system that affects mainly the older population. Recently, many researches show that the EEG of AD patients can be characterized by EEG slowing, enhanced complexity of the EEG signals, and EEG synchrony. In order to examine the neural synchrony at multi scales, and to find a biomarker that help detecting AD in diagnosis, detrended cross-correlation analysis (DCCA) of EEG signals is applied in this paper. Several parameters, namely DCCA coefficients in the whole brain, DCCA coefficients at a specific scale, maximum DCCA coefficient over the span of all time scales and the corresponding scale of such coefficients, were extracted to examine the synchronization, respectively. The results show that DCCA coefficients have a trend of increase as scale increases, and decreases as electrode distance increases. Comparing DCCA coefficients in AD patients with healthy controls, a decrease of synchronization in the whole brain, and a bigger scale corresponding to maximum correlation is discovered in AD patients. The change of max-correlation scale may relate to the slowing of oscillatory activities. Linear combination of max DCCA coefficient and max-correlation scale reaches a classification accuracy of 90%. From the above results, it is reasonable to conclude that DCCA coefficient reveals the change of both oscillation and synchrony in AD, and thus is a powerful tool to differentiate AD patients from healthy elderly individuals.

Use of X-ray CT-defined regions of interest for the determination of SPECT recovery coefficients

International Nuclear Information System (INIS)

Tang, H.R.; Brown, J.K.; Hasegawa, B.H.

1996-01-01

For accurate activity per unit volume measurements in SPECT, recovery coefficients are usually applied based on the size and shape of objects being imaged to properly account for the resolution limitations of the gamma camera. Because of noise and limited spatial resolution, determination of object sizes and boundaries can be difficult using the SPECT images alone. We therefore have developed a technique which determines activity concentrations for SPECT using regions of interest (ROI's) obtained from coregistered X-ray CT images. In this study, experimental phantoms containing cylindrical and spherical objects were imaged on a combined X-ray CT/SPECT system and reconstructed data volumes were registered using the known geometry of the system. ROI's were defined on the registered CT images and used to help quantify activity concentration in localized regions and to measure object volumes. We have derived the recovery curves for these objects and scan technique. We have also tested a technique that demonstrates activity quantitation without the need for object and size dependent recovery coefficients in the case of low background

Improved diffusion coefficients generated from Monte Carlo codes

International Nuclear Information System (INIS)

Herman, B. R.; Forget, B.; Smith, K.; Aviles, B. N.

2013-01-01

Monte Carlo codes are becoming more widely used for reactor analysis. Some of these applications involve the generation of diffusion theory parameters including macroscopic cross sections and diffusion coefficients. Two approximations used to generate diffusion coefficients are assessed using the Monte Carlo code MC21. The first is the method of homogenization; whether to weight either fine-group transport cross sections or fine-group diffusion coefficients when collapsing to few-group diffusion coefficients. The second is a fundamental approximation made to the energy-dependent P1 equations to derive the energy-dependent diffusion equations. Standard Monte Carlo codes usually generate a flux-weighted transport cross section with no correction to the diffusion approximation. Results indicate that this causes noticeable tilting in reconstructed pin powers in simple test lattices with L2 norm error of 3.6%. This error is reduced significantly to 0.27% when weighting fine-group diffusion coefficients by the flux and applying a correction to the diffusion approximation. Noticeable tilting in reconstructed fluxes and pin powers was reduced when applying these corrections. (authors)

The influence of hydrogen bonding on partition coefficients

Science.gov (United States)

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

2017-02-01

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

Correlation Coefficients: Appropriate Use and Interpretation.

Science.gov (United States)

Schober, Patrick; Boer, Christa; Schwarte, Lothar A

2018-05-01

Correlation in the broadest sense is a measure of an association between variables. In correlated data, the change in the magnitude of 1 variable is associated with a change in the magnitude of another variable, either in the same (positive correlation) or in the opposite (negative correlation) direction. Most often, the term correlation is used in the context of a linear relationship between 2 continuous variables and expressed as Pearson product-moment correlation. The Pearson correlation coefficient is typically used for jointly normally distributed data (data that follow a bivariate normal distribution). For nonnormally distributed continuous data, for ordinal data, or for data with relevant outliers, a Spearman rank correlation can be used as a measure of a monotonic association. Both correlation coefficients are scaled such that they range from -1 to +1, where 0 indicates that there is no linear or monotonic association, and the relationship gets stronger and ultimately approaches a straight line (Pearson correlation) or a constantly increasing or decreasing curve (Spearman correlation) as the coefficient approaches an absolute value of 1. Hypothesis tests and confidence intervals can be used to address the statistical significance of the results and to estimate the strength of the relationship in the population from which the data were sampled. The aim of this tutorial is to guide researchers and clinicians in the appropriate use and interpretation of correlation coefficients.

Amide temperature coefficients in the protein G B1 domain

International Nuclear Information System (INIS)

Tomlinson, Jennifer H.; Williamson, Mike P.

2012-01-01

Temperature coefficients have been measured for backbone amide 1 H and 15 N nuclei in the B1 domain of protein G (GB1), using temperatures in the range 283–313 K, and pH values from 2.0 to 9.0. Many nuclei display pH-dependent coefficients, which were fitted to one or two pK a values. 1 H coefficients showed the expected behaviour, in that hydrogen-bonded amides have less negative values, but for those amides involved in strong hydrogen bonds in regular secondary structure there is a negative correlation between strength of hydrogen bond and size of temperature coefficient. The best correlation to temperature coefficient is with secondary shift, indicative of a very approximately uniform thermal expansion. The largest pH-dependent changes in coefficient are for amides in loops adjacent to sidechain hydrogen bonds rather than the amides involved directly in hydrogen bonds, indicating that the biggest determinant of the temperature coefficient is temperature-dependent loss of structure, not hydrogen bonding. Amide 15 N coefficients have no clear relationship with structure.

Effect of plasma actuator and splitter plate on drag coefficient of a circular cylinder

Science.gov (United States)

Akbıyık, Hürrem; Erkan Akansu, Yahya; Yavuz, Hakan; Ertuğrul Bay, Ahmet

2016-03-01

In this paper, an experimental study on flow control around a circular cylinder with splitter plate and plasma actuator is investigated. The study is performed in wind tunnel for Reynolds numbers at 4000 and 8000. The wake region of circular cylinder with a splitter plate is analyzed at different angles between 0 and 180 degrees. In this the study, not only plasma actuators are activated but also splitter plate is placed behind the cylinder. A couple electrodes are mounted on circular cylinder at ±90 degrees. Also, flow visualization is achieved by using smoke wire method. Drag coefficient of the circular cylinder with splitter plate and the plasma actuator are obtained for different angles and compared with the plain circular cylinder. While attack angle is 0 degree, drag coefficient is decreased about 20% by using the splitter plate behind the circular cylinder. However, when the plasma actuators are activated, the improvement of the drag reduction is measured to be 50%.

The dependence of activity coefficient on intensive thermodynamic parameters in a liquid Fe-N-V alloy

Energy Technology Data Exchange (ETDEWEB)

Hutny, A.; Siwka, J. [Faculty of Materials Processing Technology and Applied Physics, Technical Univ. of Czestochowa (Poland)

2003-07-01

The article presents the methodology and results of experimental studies on the solubility of nitrogen in liquid Fe-V alloys. Tests were carried out using the levitation metal melting technique. Liquid alloys of Fe-V ([%V]{sub wt.%} 1.5; 2.5; 4,0; 5.8; 7.8; 12.2; 45%) were saturated with nitrogen at temperatures of 2073, 2173, 2273 K. The partial pressure of nitrogen was varied in the range 0.001-2.5 MPa. The experiment involved melting a 1 g specimen in an electromagnetic field generated by a levitation coil, filling the reaction chamber with nitrogen up to the required pressure and heating the specimen up to a preset temperature. High nitrogen concentrations were obtained in the samples due to the formation of high nitrogen partial pressures in the gaseous phase in the reaction chamber. In such conditions, all interactions of nitrogen in the alloy tested could be disclosed, namely: nitrogen-vanadium, nitrogen-nitrogen, and nitrogen-nitrogen-vanadium interactions. The results of the tests showed a nonlinear dependence of the activity coefficient, f{sub N}, not only on vanadium content in the alloy, but also on nitrogen content in it. Using the experimental data and the findings of the previous study on the liquid Fe-N alloy, temperature relationships of inter- and self-reaction parameters have been determined. (orig.)

Effect of temperature on the dilution enthalpies of α,ω-amino acids in aqueous solutions

International Nuclear Information System (INIS)

Romero, C.M.; Cadena, J.C.; Lamprecht, I.

2011-01-01

Highlights: → The dilution of 3-amino propanoic acid, 4-amino butanoic acid, 5-amino pentanoic acid, and 6-amino hexanoic acid in water is an exothermic process at T = (293.15, 298.15, 303.15, and 308.15) K. → The limiting experimental slopes of the enthalpies of dilution with respect to the molality change Δm, are negative suggesting that the solutes interact with water primarily through their alkyl groups. → The value of the pairwise coefficient is positive at the temperatures considered, and the magnitude increases linearly with the number of methylene groups. → The comparison between the pairwise interaction coefficients for α,ω-amino acids and α-amino acids shows that the change in the enthalpic interaction coefficient is related to the relative position of the polar groups. - Abstract: Dilution enthalpies of aqueous solutions of 3-amino propanoic acid, 4-amino butanoic acid, 5-amino pentanoic acid, and 6-amino hexanoic acid were determined at T = (293.15, 298.15, 303.15, and 308.15) K using an LKB flow microcalorimeter. The homotactic interaction coefficients were obtained according to the McMillan-Mayer theory from the experimental data. For all the systems studied, the dilution of α,ω-amino acids in water is an exothermic process; the pair coefficients have positive values which increases with chain length. The obtained values of the interaction coefficients are interpreted in terms of solute-solvent and solute-solute interactions and are used as indicative of hydrophobic behavior of the amino acid studied.

Kinetic theory of the interdiffusion coefficient in dense plasmas

International Nuclear Information System (INIS)

Boercker, D.B.

1986-08-01

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

Determination and reliability of dose coefficients for radiopharmaceuticals; Ermittlung der Zuverlaessigkeit von Dosiskoeffizienten fuer Radiopharmaka

Energy Technology Data Exchange (ETDEWEB)

Spielmann, V.; Li, W.B.; Zankl, M.; Oeh, U.

2015-11-15

The dose coefficients used in nuclear medicine for dose calculations of radiopharmaceuticals are based on recommendations by ICRP (International Commission on radiological protection) and the MIRD (Medical Internal Radiation Dose Committee) using mathematical models for the temporal activity distributions in organs and tissues (biokinetic models) and mathematical models of the human body. These models using an idealized human body do not include uncertainty estimations. The research project is aimed to determine the uncertainties and thus the reliability of the dose coefficients for radiopharmaceuticals and to identify the biokinetic and dosimetric parameters that contribute most of the uncertainties.

Higher-order Cn dispersion coefficients for hydrogen

International Nuclear Information System (INIS)

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

2005-01-01

The complete set of second-, third-, and fourth-order van der Waals coefficients C n up to n=32 for the H(1s)-H(1s) dimer have been determined. They are computed by diagonalizing the nonrelativistic Hamiltonian for hydrogen to obtain a set of pseudostates that are used to evaluate the appropriate sum rules. A study of the convergence pattern for n≤16 indicates that all the C n/16 coefficients are accurate to 13 significant digits. The relative size of the fourth-order C n (4) to the second-order C n (2) coefficients is seen to increase as n increases and at n=32 the fourth-order term is actually larger

Determination of beta attenuation coefficients by means of timing method

International Nuclear Information System (INIS)

Ermis, E.E.; Celiktas, C.

2012-01-01

Highlights: ► Beta attenuation coefficients of absorber materials were found in this study. ► For this process, a new method (timing method) was suggested. ► The obtained beta attenuation coefficients were compatible with the results from the traditional one. ► The timing method can be used to determine beta attenuation coefficient. - Abstract: Using a counting system with plastic scintillation detector, beta linear and mass attenuation coefficients were determined for bakelite, Al, Fe and plexiglass absorbers by means of timing method. To show the accuracy and reliability of the obtained results through this method, the coefficients were also found via conventional energy method. Obtained beta attenuation coefficients from both methods were compared with each other and the literature values. Beta attenuation coefficients obtained through timing method were found to be compatible with the values obtained from conventional energy method and the literature.

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

Science.gov (United States)

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

2014-12-01

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

Mayer coefficients in two-dimensional Coulomb systems

International Nuclear Information System (INIS)

Speer, E.R.

1986-01-01

It is shown that, for neutral systems of particles of arbitrary charges in two dimensions, with hard cores, coefficients of the Mayer series for the pressure exist in the thermodynamic limit below certain thresholds in the temperature. The methods used here apply also to correlation functions and yield bounds on the asymptotic behavior of their Mayer coefficients

Helioseismic Solar Cycle Changes and Splitting Coefficients

Indian Academy of Sciences (India)

tribpo

Abstract. 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 signi- ficantly with rising phase of the solar cycle. We also find temporal varia- tions in the rotation rate near the solar ...

Assessment of Mass Transfer Coefficients in Coalescing Slug Flow in Vertical Pipes and Applications to Tubular Airlift Membrane Bioreactors

DEFF Research Database (Denmark)

Ratkovich, Nicolas Rios; Berube, P.R.; Nopens, I.

2011-01-01

by the gas flow. It was noted that coalescence of bubbles affects the MTH. Coalescence increased the “width” of the peaks (i.e. the estimate of the variability of the mass transfer coefficient) and the height of the peak (i.e. amount of time that a mass transfer coefficient of a given value is maintained......). A semi-empirical relationship based on the Lévêque relationship for the Sherwood number (mass transfer coefficient) was formulated for the laminar regime. A test case comparison between water and activated sludge was performed based on full-scale airlift MBR operational conditions. It was found...

Activity coefficients at infinite dilution measurements for organic solutes and water in the ionic liquid 4-methyl-N-butyl-pyridinium bis(trifluoromethylsulfonyl)-imide

International Nuclear Information System (INIS)

Domanska, Urszula; Marciniak, Andrzej

2009-01-01

The activity coefficients at infinite dilution, γ 13 ∞ for 36 solutes: alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, thiophene, tetrahydrofuran, ethers, acetone, and water in the ionic liquid 4-methyl-N-butyl-pyridinium bis(trifluoromethylsulfonyl)-imide [bmPY][NTf 2 ] were determined by gas-liquid chromatography at temperatures from 298.15 K to 368.15 K. The partial molar excess enthalpies at infinite dilution values ΔH 1 E,∞ were calculated from the experimental γ 13 ∞ values obtained over the temperature range. The selectivity for different separation problems were calculated from the γ 13 ∞ and compared to the literature values for other ionic liquids, N-methyl-2-pyrrolidinone (NMP) and sulfolane.

Changes in Electrokinetic Coupling Coefficients of Granite under Triaxial Deformation

Directory of Open Access Journals (Sweden)

Osamu Kuwano

2012-01-01

Full Text Available Electrokinetic phenomena are believed to be the most likely origin of electromagnetic signals preceding or accompanying earthquakes. The intensity of the source current due to the electrokinetic phenomena is determined by the fluid flux and the electrokinetic coupling coefficient called streaming current coefficient; therefore, how the coefficient changes before rupture is essential. Here, we show how the electrokinetic coefficients change during the rock deformation experiment up to failure. The streaming current coefficient did not increase before failure, but continued to decrease up to failure, which is explained in terms of the elastic closure of capillary. On the other hand, the streaming potential coefficient, which is the product of the streaming current coefficient and bulk resistivity of the rock, increased at the onset of dilatancy. It may be due to change in bulk resistivity. Our result indicates that the zeta potential of the newly created surface does not change so much from that of the preexisting fluid rock interface.

Reaction rate calculations via transmission coefficients

International Nuclear Information System (INIS)

Feit, M.D.; Alder, B.J.

1985-01-01

The transmission coefficient of a wavepacket traversing a potential barrier can be determined by steady state calculations carried out in imaginary time instead of by real time dynamical calculations. The general argument is verified for the Eckart barrier potential by a comparison of transmission coefficients calculated from real and imaginary time solutions of the Schroedinger equation. The correspondence demonstrated here allows a formulation for the reaction rate that avoids difficulties due to both rare events and explicitly time dependent calculations. 5 refs., 2 figs

Effect of rolling motion on the expansion and contraction loss coefficients

International Nuclear Information System (INIS)

Yan, B.H.; Gu, H.Y.

2013-01-01

Highlights: ► The expansion and contraction loss coefficients in rolling motion are analyzed. ► Effects of rolling motion on the expansion and contraction loss coefficients are different. ► The spanwise and transverse additional forces contribute slightly to the local loss. ► The oscillations of loss coefficients increase as the strengthening of rolling motion. - Abstract: The sudden expansion and sudden contraction loss coefficients in rolling motion are investigated with CFD code FLUENT. The calculation results are validated with experimental and theoretical results in steady state. The effects of rolling motion on the expansion and contraction loss coefficients are different. The effects of spanwise and transverse additional forces on the expansion and contraction loss coefficients are weak. The effect of velocity oscillation on the contraction loss coefficient is more significant than that on the expansion loss coefficient. The oscillation of local loss coefficient also becomes more and more irregular as the strengthening of rolling motion

Theoretical investigation of the extinction coefficient of magnetic fluid

Energy Technology Data Exchange (ETDEWEB)

Fang Xiaopeng; Xuan Yimin, E-mail: ymxuan@mail.njust.edu.cn; Li Qiang [Nanjing University of Science and Technology, School of Energy and Power Engineering (China)

2013-05-15

A new theoretical approach for calculating the extinction coefficient of magnetic fluid is proposed, which is based on molecular dynamics (MD) simulation and T-matrix method. By means of this approach, the influence of particle diameter, particle volume fraction, and external magnetic filed on the extinction coefficient of magnetic fluid is investigated. The results show that the extinction coefficient of the magnetic fluid linearly increases with increase in the particle volume fraction. For a given particle volume fraction, the extinction coefficient increases with increase in the particle diameter which varies from 5 to 20 nm. When a uniform external magnetic filed is applied to the magnetic fluid, the extinction coefficient of the magnetic fluid presents an anisotropic feature. These results agree well with the reported experimental results. The proposed approach is applicable to investigating the optical properties of magnetic fluids.

Technique for Determining Lock Coefficient of Differential "Quif"

Directory of Open Access Journals (Sweden)

A. B. Fominyh

2015-01-01

Full Text Available Increasing the traction qualities of cars on the black ice and snow-covered roads is a relevant task. There are two ways to solve this task, i.e. optimize distribution of the power stream between the driving wheels of the car; introduce a differential (differentials of the increased friction in transmission.Now, an installation of the increased friction differential in transmission is the most widespread measure to increase traction properties of cars. The differential of design "Quif" is one of such differentials. To estimate the efficiency degree of using such a differential is possible either experimentally or theoretically. In case of theoretically determined usefulness of this differential design, as an estimate indicator of the differential installation in transmission a coefficient of lock is accepted.The article considers an algorithm and a technique to calculate a lock coefficient of the differential design "Quif" allowing us to define numeric values of the lock coefficient of such differential at designing stage. It also considers how the lock coefficient depends on the gearing angle and tilt angle of the gear wheel teeth of differential. The given estimating algorithm of designated parameter of differential has more logical and compact structure with regard to the known ones. The lock coefficient values calculated by the offered technique differ from the experimental data by no more than 12%. Taking into account abovementioned, the presented technique for calculating lock coefficient of differential "Quif" is advisable for practical application.

Reactor kinetics revisited: a coefficient based model (CBM)

International Nuclear Information System (INIS)

Ratemi, W.M.

2011-01-01

In this paper, a nuclear reactor kinetics model based on Guelph expansion coefficients calculation ( Coefficients Based Model, CBM), for n groups of delayed neutrons is developed. The accompanying characteristic equation is a polynomial form of the Inhour equation with the same coefficients of the CBM- kinetics model. Those coefficients depend on Universal abc- values which are dependent on the type of the fuel fueling a nuclear reactor. Furthermore, such coefficients are linearly dependent on the inserted reactivity. In this paper, the Universal abc- values have been presented symbolically, for the first time, as well as with their numerical values for U-235 fueled reactors for one, two, three, and six groups of delayed neutrons. Simulation studies for constant and variable reactivity insertions are made for the CBM kinetics model, and a comparison of results, with numerical solutions of classical kinetics models for one, two, three, and six groups of delayed neutrons are presented. The results show good agreements, especially for single step insertion of reactivity, with the advantage of the CBM- solution of not encountering the stiffness problem accompanying the numerical solutions of the classical kinetics model. (author)

Riesz Frames and Approximation of the Frame Coefficients

DEFF Research Database (Denmark)

Christensen, Ole

1996-01-01

A frame is a familyof elements in a Hilbert space with the propertythat every element in the Hilbert space can be written as a (infinite)linear combination of the frame elements. Frame theory describes howone can choose the corresponding coefficients, which are calledframe coefficients. From...... the mathematical point of view this isgratifying, but for applications it is a problem that the calculationrequires inversion of an operator on the Hilbert space.The projection method is introduced in order to avoid this problem.The basic idea is to consider finite subfamiliesof the frame and the orthogonal...... projection onto its span. Forfin QTR H,P_nf has a representation as a linear combinationof f_i,i=1,2,..,n, and the corresponding coefficients can be calculatedusing finite dimensional methods. We find conditions implying that thosecoefficients converge to the correct frame coefficients as n goes...

[Electroencephalogram Feature Selection Based on Correlation Coefficient Analysis].

Science.gov (United States)

Zhou, Jinzhi; Tang, Xiaofang

2015-08-01

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

Estimation of Esfarayen Farmers Risk Aversion Coefficient and Its Influencing Factors (Nonparametric Approach

Directory of Open Access Journals (Sweden)

Z. Nematollahi

2016-03-01

Full Text Available Introduction: Due to existence of the risk and uncertainty in agriculture, risk management is crucial for management in agriculture. Therefore the present study was designed to determine the risk aversion coefficient for Esfarayens farmers. Materials and Methods: The following approaches have been utilized to assess risk attitudes: (1 direct elicitation of utility functions, (2 experimental procedures in which individuals are presented with hypothetical questionnaires regarding risky alternatives with or without real payments and (3: Inference from observation of economic behavior. In this paper, we focused on approach (3: inference from observation of economic behavior, based on this assumption of existence of the relationship between the actual behavior of a decision maker and the behavior predicted from empirically specified models. A new non-parametric method and the QP method were used to calculate the coefficient of risk aversion. We maximized the decision maker expected utility with the E-V formulation (Freund, 1956. Ideally, in constructing a QP model, the variance-covariance matrix should be formed for each individual farmer. For this purpose, a sample of 100 farmers was selected using random sampling and their data about 14 products of years 2008- 2012 were assembled. The lowlands of Esfarayen were used since within this area, production possibilities are rather homogeneous. Results and Discussion: The results of this study showed that there was low correlation between some of the activities, which implies opportunities for income stabilization through diversification. With respect to transitory income, Ra, vary from 0.000006 to 0.000361 and the absolute coefficient of risk aversion in our sample were 0.00005. The estimated Ra values vary considerably from farm to farm. The results showed that the estimated Ra for the subsample existing of 'non-wealthy' farmers was 0.00010. The subsample with farmers in the 'wealthy' group had an

Mass: Fortran program for calculating mass-absorption coefficients

International Nuclear Information System (INIS)

Nielsen, Aa.; Svane Petersen, T.

1980-01-01

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

Variable-coefficient nonisospectral Toda lattice hierarchy and its ...

Indian Academy of Sciences (India)

In this paper, a hierarchy of nonisospectral equations with variable coefficients is derived from the ..... from the definitions of Lax integrability and Lax pairs [26] that the variable-coefficient ..... studying which will be the topic for our future study.

Diffusion coefficients in 4-component mixture expressed explicitly in terms of binary diffusion coefficients and mole fractions

International Nuclear Information System (INIS)

Furuta, Hiroshi; Yamamoto, Ichiro

1996-01-01

Diffusion coefficients in 4-component mixture D ij (4) were expressed explicitly in terms of binary diffusion coefficients and mole fractions by solving a ratio of determinants defined by Hirschfelder et al. The explicit expressions of D ij (4) were divided into two terms, a term due to the i-j pairs of attention and a term common to all the pairs out of the 4 components. The two terms of D ij (4) had extended structures similar to corresponding those of D ij (3) respectively. (author)

Transfer of risk coefficients across populations

International Nuclear Information System (INIS)

Rasmussen, L.R.

1992-01-01

The variation of lifetime risk projections for a Canadian population caused by the uncertainty in the choice of method for transferring excess relative risk coefficients between populations is assessed. Site-specific projections, varied by factors up to 3.5 when excess risk coefficients of the BEIR V relative risk models were transferred to the Canadian population using an additive and multiplicative method. When the risk from all cancers are combined, differences between transfer methods were no longer significant. The Canadian projections were consistent with the ICRP-60 nominal fatal cancer risk estimates. (author)

Absorption coefficients of silicon: A theoretical treatment

Science.gov (United States)

Tsai, Chin-Yi

2018-05-01

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

Kinetic coefficients for the biological treatment of tannery wastewater

International Nuclear Information System (INIS)

Haydar, S.

2008-01-01

Determination of kinetic coefficients for a particular wastewater is imperative for the rational design of biological treatment-facilities. The present study was undertaken with the objective of finding out kinetic coefficients for tannery wastewater. A bench-scale model of aerated lagoon, consisting of an aeration tank and final clarifier, was use to conduct the studies. The model was operated continuously for 96 days, by varying the detention times from 3 to 9 days. Influent for the aerated lagoon was settled tannery wastewater. Biochemical oxygen demand (BOD) of the influent and effluent and the mixed-liquor suspended solids (MLSS) of aeration tank were determined at various detention-times so as to generate data for kinetic coefficients. The kinetic coefficients k, Ks, Y and Ed were found to be 3.125 day/sup -1/, 488 mg/L, 0.64 and 0.035 day/sup -1/ respectively. Overall rate-constant of BOD, removal 'K' was also determined and was found to be 1.43 day/sup -1/. Kinetic coefficients were determined, at mean reactor-temperature of 30.2 degree C. These coefficients may be utilized for the design of biological-treatment facilities for tannery wastewater. (author)

A feasibility study on wavelet transform for reactivity coefficient estimation

International Nuclear Information System (INIS)

Shimazu, Yoichiro

2000-01-01

Recently, a new method using Fourier transform has been introduced in place of the conventional method in order to reduce the time required for the measurement of moderator temperature coefficient in domestic PWRs. The basic concept of these methods is to eliminate noise in the reactivity signal. From this point of view, wavelet analysis is also known as an effective method. In this paper, we tried to apply this method to estimate reactivity coefficients of a nuclear reactor. The basic idea of the reactivity coefficient estimation is to analyze the ratios themselves of the corresponding expansion coefficients of the wavelet transform of the signals of reactivity and the relevant parameter. The concept requires no inverse wavelet transform. Based on numerical simulations, it is found that the method can reasonably estimate reactivity coefficient, for example moderator temperature coefficient, with less length of time sequence data than those required for Fourier transform method. We will continue this study to examine the validity of the estimation procedure for the actual reactor data and further to estimate the other reactivity coefficients. (author)

Transport Coefficients for Holographic Hydrodynamics at Finite Energy Scale

International Nuclear Information System (INIS)

Ge, Xian-Hui; Fang, Li Qing; Yang, Guo-Hong; Leng, Hong-Qiang

2014-01-01

We investigate the relations between black hole thermodynamics and holographic transport coefficients in this paper. The formulae for DC conductivity and diffusion coefficient are verified for electrically single-charged black holes. We examine the correctness of the proposed expressions by taking charged dilatonic and single-charged STU black holes as two concrete examples, and compute the flows of conductivity and diffusion coefficient by solving the linear order perturbation equations. We then check the consistence by evaluating the Brown-York tensor at a finite radial position. Finally, we find that the retarded Green functions for the shear modes can be expressed easily in terms of black hole thermodynamic quantities and transport coefficients

Prediction of Partition Coefficients of Organic Compounds for SPME/PDMS

Directory of Open Access Journals (Sweden)

Liao Hsuan-Yu

2016-01-01

Full Text Available The partition coefficients of 51 organic compounds between SPME/PDMS and gas were compiled from the literature sources in this study. The effect of physicochemical properties and descriptors on the partitioning process of partition coefficients was explicated by the correlation analysis. The PDMS-gas partition coefficients were well correlated to the molecular weight of organic compounds (r = 0.832, p < 0.05. An empirical model, consisting of the molecular weight and the polarizability, was developed to appropriately predict the partition coefficients of organic compounds. The empirical model for estimating the PDMS-gas partition coefficient will contribute to the practical applications of the SPME technique.

On the Connection Coefficients of the Chebyshev-Boubaker Polynomials

Directory of Open Access Journals (Sweden)

Paul Barry

2013-01-01

Full Text Available The Chebyshev-Boubaker polynomials are the orthogonal polynomials whose coefficient arrays are defined by ordinary Riordan arrays. Examples include the Chebyshev polynomials of the second kind and the Boubaker polynomials. We study the connection coefficients of this class of orthogonal polynomials, indicating how Riordan array techniques can lead to closed-form expressions for these connection coefficients as well as recurrence relations that define them.

Wavelet Correlation Coefficient of 'strongly correlated' financial time series

OpenAIRE

Razdan, Ashok

2003-01-01

In this paper we use wavelet concepts to show that correlation coefficient between two financial data's is not constant but varies with scale from high correlation value to strongly anti-correlation value This studies is important because correlation coefficient is used to quantify degree of independence between two variables. In econophysics correlation coefficient forms important input to evolve hierarchial tree and minimum spanning tree of financial data.

Volumetric properties of ammonium nitrate in N,N-dimethylformamide

International Nuclear Information System (INIS)

Vranes, Milan; Dozic, Sanja; Djeric, Vesna; Gadzuric, Slobodan

2012-01-01

Highlights: ► We observed interactions and changes in the solution using volumetric properties. ► The greatest influence on the solvent–solvent interactions has temperature. ► The smallest influence temperature has on the ion–ion interactions. ► Temperature has no influence on concentrated systems and partially solvated melts. - Abstract: The densities of the ammonium nitrate in N,N-dimethylformamide (DMF) mixtures were measured at T = (308.15 to 348.15) K for different ammonium nitrate molalities in the range from (0 to 6.8404) mol·kg −1 . From the obtained density data, volumetric properties (apparent molar volumes and partial molar volumes) have been evaluated and discussed in the term of respective ionic and dipole interactions. From the apparent molar volume, determined at various temperatures, the apparent molar expansibility and the coefficients of thermal expansion were also calculated.

Experimental determination of fission gas adsorption coefficients

International Nuclear Information System (INIS)

Lovell, R.; Underhill, D.W.

1979-01-01

Large charcoal beds have been used for a number of years for the holdup and decay of radioactive isotopes of krypton and xenon. Reliable design of these beds depends on an accurate knowledge of the adsorption coefficient of krypton and xenon on the adsorbents used in these beds. It is somewhat surprising that there is no standard procedure of determining the adsorption coefficient for krypton and xenon. Fundamental information needed to establish a standardized reproducible test procedure is given emphasizing the breakthrough curves commonly used to analyze dynamic adsorption data can lead to serious systematic errors and the fact that the adsorption coefficient, if calculated from the arithmetic holding time, is independent of geometric factors such as the shape of the adsorption bed and the irregular shape of the adsorbent

Effect of Variable Manning Coefficients on Tsunami Inundation

Science.gov (United States)

Barberopoulou, A.; Rees, D.

2017-12-01

Numerical simulations are commonly used to help estimate tsunami hazard, improve evacuation plans, issue or cancel tsunami warnings, inform forecasting and hazard assessments and have therefore become an integral part of hazard mitigation among the tsunami community. Many numerical codes exist for simulating tsunamis, most of which have undergone extensive benchmarking and testing. Tsunami hazard or risk assessments employ these codes following a deterministic or probabilistic approach. Depending on the scope these studies may or may not consider uncertainty in the numerical simulations, the effects of tides, variable friction or estimate financial losses, none of which are necessarily trivial. Distributed manning coefficients, the roughness coefficients used in hydraulic modeling, are commonly used in simulating both riverine and pluvial flood events however, their use in tsunami hazard assessments is primarily part of limited scope studies and for the most part, not a standard practice. For this work, we investigate variations in manning coefficients and their effects on tsunami inundation extent, pattern and financial loss. To assign manning coefficients we use land use maps that come from the New Zealand Land Cover Database (LCDB) and more recent data from the Ministry of the Environment. More than 40 classes covering different types of land use are combined into major classes such as cropland, grassland and wetland representing common types of land use in New Zealand, each of which is assigned a unique manning coefficient. By utilizing different data sources for variable manning coefficients, we examine the impact of data sources and classification methodology on the accuracy of model outputs.

Varying coefficients model with measurement error.

Science.gov (United States)

Li, Liang; Greene, Tom

2008-06-01

We propose a semiparametric partially varying coefficient model to study the relationship between serum creatinine concentration and the glomerular filtration rate (GFR) among kidney donors and patients with chronic kidney disease. A regression model is used to relate serum creatinine to GFR and demographic factors in which coefficient of GFR is expressed as a function of age to allow its effect to be age dependent. GFR measurements obtained from the clearance of a radioactively labeled isotope are assumed to be a surrogate for the true GFR, with the relationship between measured and true GFR expressed using an additive error model. We use locally corrected score equations to estimate parameters and coefficient functions, and propose an expected generalized cross-validation (EGCV) method to select the kernel bandwidth. The performance of the proposed methods, which avoid distributional assumptions on the true GFR and residuals, is investigated by simulation. Accounting for measurement error using the proposed model reduced apparent inconsistencies in the relationship between serum creatinine and GFR among different clinical data sets derived from kidney donor and chronic kidney disease source populations.

Delimiting coefficient alpha from internal consistency and unidimensionality

NARCIS (Netherlands)

Sijtsma, K.

2015-01-01

I discuss the contribution by Davenport, Davison, Liou, & Love (2015) in which they relate reliability represented by coefficient α to formal definitions of internal consistency and unidimensionality, both proposed by Cronbach (1951). I argue that coefficient α is a lower bound to reliability and

Rapid radiological characterization method based on the use of dose coefficients

International Nuclear Information System (INIS)

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

2010-01-01

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

Simultaneous interferometric measurement of linear coefficient of thermal expansion and temperature-dependent refractive index coefficient of optical materials.

Science.gov (United States)

Corsetti, James A; Green, William E; Ellis, Jonathan D; Schmidt, Greg R; Moore, Duncan T

2016-10-10

Characterizing the thermal properties of optical materials is necessary for understanding how to design an optical system for changing environmental conditions. A method is presented for simultaneously measuring both the linear coefficient of thermal expansion and the temperature-dependent refractive index coefficient of a sample interferometrically in air. Both the design and fabrication of the interferometer is presented as well as a discussion of the results of measuring both a steel and a CaF2 sample.

Questionnaire on the measurement condition of distribution coefficient

International Nuclear Information System (INIS)

Takebe, Shinichi; Kimura, Hideo; Matsuzuru, Hideo

2001-05-01

The distribution coefficient is used for various transport models to evaluate the migration behavior of radionuclides in the environment and is very important parameter in environmental impact assessment of nuclear facility. The questionnaire was carried out for the purpose of utilizing for the proposal of the standard measuring method of distribution coefficient. This report is summarized the result of questionnairing on the sampling methods and storage condition, the pretreatment methods, the analysis items in the physical/chemical characteristics of the sample, and the distribution coefficient measuring method and the measurement conditions in the research institutes within country. (author)

Apparent Coefficient of Friction of Wheat on Denim.

Science.gov (United States)

Schwab, Charles V

2017-07-31

Calculation of the extraction force for a grain entrapment victim requires a coefficient of friction between the grain and the surface of the victim. Because denim is a common fabric for the work clothes that cover entrapment victims, the coefficient of friction between grain and denim becomes necessary. The purpose of this research was to calculate the apparent coefficient of friction of wheat on denim fabric using a proven procedure. The expectation is to improve the current understanding of conditions that influence extraction forces for victims buried in wheat. The apparent coefficient of friction of wheat on denim fabric was calculated to be 0.167 with a standard deviation of ±0.013. The wheat had a moisture content of 10.7% (w.b.) and bulk density of 778.5 kg m-3. The apparent coefficient of friction of wheat on denim was not significantly affected by pull speeds of 0.004, 0.008, and 0.021 mm s-1 nor normal grain pressures of 3.2, 4.8, 6.3, 7.9, and 11.1 kPa. This is a beginning of understanding the conditions that influence the extraction forces for grain entrapment victims. Copyright© by the American Society of Agricultural Engineers.

The theoretical ultimate magnetoelectric coefficients of magnetoelectric composites by optimization design

International Nuclear Information System (INIS)

Wang, H.-L.; Liu, B.

2014-01-01

This paper investigates what is the largest magnetoelectric (ME) coefficient of ME composites, and how to realize it. From the standpoint of energy conservation, a theoretical analysis is carried out on an imaginary lever structure consisting of a magnetostrictive phase, a piezoelectric phase, and a rigid lever. This structure is a generalization of various composite layouts for optimization on ME effect. The predicted theoretical ultimate ME coefficient plays a similar role as the efficiency of ideal heat engine in thermodynamics, and is used to evaluate the existing typical ME layouts, such as the parallel sandwiched layout and the serial layout. These two typical layouts exhibit ME coefficient much lower than the theoretical largest values, because in the general analysis the stress amplification ratio and the volume ratio can be optimized independently and freely, but in typical layouts they are dependent or fixed. To overcome this shortcoming and achieve the theoretical largest ME coefficient, a new design is presented. In addition, it is found that the most commonly used electric field ME coefficient can be designed to be infinitely large. We doubt the validity of this coefficient as a reasonable ME effect index and consider three more ME coefficients, namely the electric charge ME coefficient, the voltage ME coefficient, and the static electric energy ME coefficient. We note that the theoretical ultimate value of the static electric energy ME coefficient is finite and might be a more proper measure of ME effect

On the Decrease of the Oceanic Drag Coefficient in High Winds

Science.gov (United States)

Donelan, Mark A.

2018-02-01

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

The adsorption coefficient (KOC) of chlorpyrifos in clay soil

International Nuclear Information System (INIS)

Halimah Muhamad; Nashriyah Mat; Tan Yew Ai; Ismail Sahid

2005-01-01

The purpose of this study was to determine the adsorption coefficient (KOC) of chlorpyrifos in clay soil by measuring the Freundlich adsorption coefficient (Kads(f)) and desorption coefficient (1/n value) of chlorpyrifos. It was found that the Freundlich adsorption coefficient (Kads(f)) and the linear regression (r2) of the Freundlich adsorption isotherm for chlorpyrifos in the clay soil were 52.6 L/kg and 0.5244, respectively. Adsorption equilibrium time was achieved within 24 hours for clay soil. This adsorption equilibrium time was used to determine the effect of concentration on adsorption. The adsorption coefficient (KOC) of clay soil was found to be 2783 L/kg with an initial concentration solution of 1 μg/g, soil-solution ratio (1:5) at 300 C when the equilibrium between the soil matrix and solution was 24 hours. The Kdes decreased over four repetitions of the desorption process. The chlorpyrifos residues may be strongly adsorbed onto the surface of clay. (Author)

Studies on absorption coefficient near edge of multi elements

International Nuclear Information System (INIS)

Eisa, M.H.; Shen, H.; Yao, H.Y.; Mi, Y.; Zhou, Z.Y.; Hu, T.D.; Xie, Y.N.

2005-01-01

X-ray absorption near edge structure (XANES) was used to study the near edge mass-absorption coefficients of seven elements, such as, Ti, V, Fe, Co, Ni, Cu and Zn. It is well known that, on the near edge absorption of element, when incident X-ray a few eV change can make the absorption coefficient an order magnitude alteration. So that, there are only a few points mass-absorption coefficient at the near edge absorption and that always average value in published table. Our results showed a wide range of data, the total measured data of mass-absorption coefficient of the seven elements was about 505. The investigation confirmed that XANES is useful technique for multi-element absorption coefficient measurement. Details of experimental methods and results are given and discussed. The experimental work has been performed at Beijing Synchrotron Radiation Facility. The measured values were compared with the published data. Good agreement between experimental results and published data is obtained

Studies on absorption coefficient near edge of multi elements

Science.gov (United States)

Eisa, M. H.; Shen, H.; Yao, H. Y.; Mi, Y.; Zhou, Z. Y.; Hu, T. D.; Xie, Y. N.

2005-12-01

X-ray absorption near edge structure (XANES) was used to study the near edge mass-absorption coefficients of seven elements, such as, Ti, V, Fe, Co, Ni, Cu and Zn. It is well known that, on the near edge absorption of element, when incident X-ray a few eV change can make the absorption coefficient an order magnitude alteration. So that, there are only a few points mass-absorption coefficient at the near edge absorption and that always average value in published table. Our results showed a wide range of data, the total measured data of mass-absorption coefficient of the seven elements was about 505. The investigation confirmed that XANES is useful technique for multi-element absorption coefficient measurement. Details of experimental methods and results are given and discussed. The experimental work has been performed at Beijing Synchrotron Radiation Facility. The measured values were compared with the published data. Good agreement between experimental results and published data is obtained.

Exact coefficients for higher dimensional operators with sixteen supersymmetries

Energy Technology Data Exchange (ETDEWEB)

Chen, Wei-Ming [Department of Physics and Astronomy, National Taiwan University,Taipei 10617, Taiwan, R.O.C. (China); Huang, Yu-tin [Department of Physics and Astronomy, National Taiwan University,Taipei 10617, Taiwan, R.O.C. (China); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States); Wen, Congkao [INFN Sezione di Roma “Tor Vergata' ,Via della Ricerca Scientifica, 00133 Roma (Italy)

2015-09-15

We consider constraints on higher-dimensional operators for supersymmetric effective field theories. In four dimensions with maximal supersymmetry and SU(4) R-symmetry, we demonstrate that the coefficients of abelian operators F{sup n} with MHV helicity configurations must satisfy a recursion relation, and are completely determined by that of F{sup 4}. As the F{sup 4} coefficient is known to be one-loop exact, this allows us to derive exact coefficients for all such operators. We also argue that the results are consistent with the SL(2,Z) duality symmetry. Breaking SU(4) to Sp(4), in anticipation for the Coulomb branch effective action, we again find an infinite class of operators whose coefficients are determined exactly. We also consider three-dimensional N=8 as well as six-dimensional N=(2,0),(1,0) and (1,1) theories. In all cases, we demonstrate that the coefficient of dimension-six operator must be proportional to the square of that of dimension-four.

Age-dependent dose coefficients for tritium in Asian populations

Energy Technology Data Exchange (ETDEWEB)

Trivedi, A

1999-10-01

The International Commission on Radiological Protection (ICRP) Publications 56 (1989) and 67 (1993) have prescribed the biokinetic models and age-dependent dose coefficients for tritiated water and organically bound tritium. The dose coefficients are computed from values selected to specify the anatomical, morphological and physiological characteristics of a three-month-old, one-year-old, five-year-old, 10-year-old, 15-year-old and adult (Reference Man) Caucasian living in North America and Western Europe. However, values for Reference Man and other age groups are not directly applicable to Asians, because of differences in race, custom, dietary habits and climatic conditions. An Asian Man model, including five age groups, has been proposed by Tanaka and Kawamura (1996, 1998) for use in internal dosimetry. The basic concept of the ICRP Reference Man and the system describing body composition in ICRP Publication 23 (1975) were used. Reference values for Asians were given for the body weight and height, the mass of soft tissue, the mass of body water and the daily fluid balance, and are used to compute the dose coefficients for tritium. The age-dependent dose coefficients for Asians for tritiated water intakes are smaller by 20 to 30% of the currently prescribed values (Trivedi, 1998). The reduction in the dose coefficient values is caused by the increased daily fluid balance among Asians. The dose coefficient for tritiated water is 1.4 x 10{sup -11} Sv Bq{sup -1} for Asian Man compared to 2.0 x 10{sup -11} Sv Bq{sup -1} for Reference Man. The dose coefficients for organically bound tritium are only marginally different from those of the ICRP values. The dose coefficient for organically bound tritium for Asian Man is 4.0 x 10{sup -11} Sv Bq{sup -11} compared to 4.6 x 10{sup -11} Sv Bq{sup -1} for Reference Man. (author)

Age-dependent dose coefficients for tritium in Asian populations

International Nuclear Information System (INIS)

Trivedi, A.

1999-10-01

The International Commission on Radiological Protection (ICRP) Publications 56 (1989) and 67 (1993) have prescribed the biokinetic models and age-dependent dose coefficients for tritiated water and organically bound tritium. The dose coefficients are computed from values selected to specify the anatomical, morphological and physiological characteristics of a three-month-old, one-year-old, five-year-old, 10-year-old, 15-year-old and adult (Reference Man) Caucasian living in North America and Western Europe. However, values for Reference Man and other age groups are not directly applicable to Asians, because of differences in race, custom, dietary habits and climatic conditions. An Asian Man model, including five age groups, has been proposed by Tanaka and Kawamura (1996, 1998) for use in internal dosimetry. The basic concept of the ICRP Reference Man and the system describing body composition in ICRP Publication 23 (1975) were used. Reference values for Asians were given for the body weight and height, the mass of soft tissue, the mass of body water and the daily fluid balance, and are used to compute the dose coefficients for tritium. The age-dependent dose coefficients for Asians for tritiated water intakes are smaller by 20 to 30% of the currently prescribed values (Trivedi, 1998). The reduction in the dose coefficient values is caused by the increased daily fluid balance among Asians. The dose coefficient for tritiated water is 1.4 x 10 -11 Sv Bq -1 for Asian Man compared to 2.0 x 10 -11 Sv Bq -1 for Reference Man. The dose coefficients for organically bound tritium are only marginally different from those of the ICRP values. The dose coefficient for organically bound tritium for Asian Man is 4.0 x 10 -11 Sv Bq -11 compared to 4.6 x 10 -11 Sv Bq -1 for Reference Man. (author)

Calibration factor or calibration coefficient?

International Nuclear Information System (INIS)

Meghzifene, A.; Shortt, K.R.

2002-01-01

Full text: The IAEA/WHO network of SSDLs was set up in order to establish links between SSDL members and the international measurement system. At the end of 2001, there were 73 network members in 63 Member States. The SSDL network members provide calibration services to end-users at the national or regional level. The results of the calibrations are summarized in a document called calibration report or calibration certificate. The IAEA has been using the term calibration certificate and will continue using the same terminology. The most important information in a calibration certificate is a list of calibration factors and their related uncertainties that apply to the calibrated instrument for the well-defined irradiation and ambient conditions. The IAEA has recently decided to change the term calibration factor to calibration coefficient, to be fully in line with ISO [ISO 31-0], which recommends the use of the term coefficient when it links two quantities A and B (equation 1) that have different dimensions. The term factor should only be used for k when it is used to link the terms A and B that have the same dimensions A=k.B. However, in a typical calibration, an ion chamber is calibrated in terms of a physical quantity such as air kerma, dose to water, ambient dose equivalent, etc. If the chamber is calibrated together with its electrometer, then the calibration refers to the physical quantity to be measured per electrometer unit reading. In this case, the terms referred have different dimensions. The adoption by the Agency of the term coefficient to express the results of calibrations is consistent with the 'International vocabulary of basic and general terms in metrology' prepared jointly by the BIPM, IEC, ISO, OIML and other organizations. The BIPM has changed from factor to coefficient. The authors believe that this is more than just a matter of semantics and recommend that the SSDL network members adopt this change in terminology. (author)

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-07-01

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

Heat and mass transfer coefficients and modeling of infrared drying of banana slices

Directory of Open Access Journals (Sweden)

Fernanda Machado Baptestini

Full Text Available ABSTRACT Banana is one of the most consumed fruits in the world, having a large part of its production performed in tropical countries. This product possesses a wide range of vitamins and minerals, being an important component of the alimentation worldwide. However, the shelf life of bananas is short, thus requiring procedures to prevent the quality loss and increase the shelf life. One of these procedures widely used is drying. This work aimed to study the infrared drying process of banana slices (cv. Prata and determine the heat and mass transfer coefficients of this process. In addition, effective diffusion coefficient and relationship between ripening stages of banana and drying were obtained. Banana slices at four different ripening stages were dried using a dryer with infrared heating source with four different temperatures (65, 75, 85, and 95 ºC. Midilli model was the one that best represented infrared drying of banana slices. Heat and mass transfer coefficients varied, respectively, between 46.84 and 70.54 W m-2 K-1 and 0.040 to 0.0632 m s-1 for temperature range, at the different ripening stages. Effective diffusion coefficient ranged from 1.96 to 3.59 × 10-15 m² s-1. Activation energy encountered were 16.392, 29.531, 23.194, and 25.206 kJ mol-1 for 2nd, 3rd, 5th, and 7th ripening stages, respectively. Ripening stages did not affect the infrared drying of bananas.

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

International Nuclear Information System (INIS)

Gusynin, V.P.

1990-01-01

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

Uncertainties in Cancer Risk Coefficients for Environmental Exposure to Radionuclides. An Uncertainty Analysis for Risk Coefficients Reported in Federal Guidance Report No. 13

Energy Technology Data Exchange (ETDEWEB)

Pawel, David [U.S. Environmental Protection Agency; Leggett, Richard Wayne [ORNL; Eckerman, Keith F [ORNL; Nelson, Christopher [U.S. Environmental Protection Agency

2007-01-01

Federal Guidance Report No. 13 (FGR 13) provides risk coefficients for estimation of the risk of cancer due to low-level exposure to each of more than 800 radionuclides. Uncertainties in risk coefficients were quantified in FGR 13 for 33 cases (exposure to each of 11 radionuclides by each of three exposure pathways) on the basis of sensitivity analyses in which various combinations of plausible biokinetic, dosimetric, and radiation risk models were used to generate alternative risk coefficients. The present report updates the uncertainty analysis in FGR 13 for the cases of inhalation and ingestion of radionuclides and expands the analysis to all radionuclides addressed in that report. The analysis indicates that most risk coefficients for inhalation or ingestion of radionuclides are determined within a factor of 5 or less by current information. That is, application of alternate plausible biokinetic and dosimetric models and radiation risk models (based on the linear, no-threshold hypothesis with an adjustment for the dose and dose rate effectiveness factor) is unlikely to change these coefficients by more than a factor of 5. In this analysis the assessed uncertainty in the radiation risk model was found to be the main determinant of the uncertainty category for most risk coefficients, but conclusions concerning the relative contributions of risk and dose models to the total uncertainty in a risk coefficient may depend strongly on the method of assessing uncertainties in the risk model.

Stochastic Modelling of the Diffusion Coefficient for Concrete

DEFF Research Database (Denmark)

Thoft-Christensen, Palle

In the paper, a new stochastic modelling of the diffusion coefficient D is presented. The modelling is based on physical understanding of the diffusion process and on some recent experimental results. The diffusion coefficients D is strongly dependent on the w/c ratio and the temperature....

Activity coefficients at infinite dilution measurements for organic solutes and water in the ionic liquid 4-methyl-N-butyl-pyridinium bis(trifluoromethylsulfonyl)-imide

Energy Technology Data Exchange (ETDEWEB)

Domanska, Urszula [Physical Chemistry Department, Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw (Poland)], E-mail: ula@ch.pw.edu.pl; Marciniak, Andrzej [Physical Chemistry Department, Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw (Poland)

2009-12-15

The activity coefficients at infinite dilution, {gamma}{sub 13}{sup {infinity}} for 36 solutes: alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, thiophene, tetrahydrofuran, ethers, acetone, and water in the ionic liquid 4-methyl-N-butyl-pyridinium bis(trifluoromethylsulfonyl)-imide [bmPY][NTf{sub 2}] were determined by gas-liquid chromatography at temperatures from 298.15 K to 368.15 K. The partial molar excess enthalpies at infinite dilution values {delta}H{sub 1}{sup E,{infinity}} were calculated from the experimental {gamma}{sub 13}{sup {infinity}} values obtained over the temperature range. The selectivity for different separation problems were calculated from the {gamma}{sub 13}{sup {infinity}} and compared to the literature values for other ionic liquids, N-methyl-2-pyrrolidinone (NMP) and sulfolane.

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

Directory of Open Access Journals (Sweden)

Tracy Burrows

2016-09-01

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

A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

International Nuclear Information System (INIS)

Alves, Giselle M; Kremer, Gilberto M; Marques, Wilson Jr; Soares, Ana Jacinta

2011-01-01

The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman–Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal–diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode

A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

Science.gov (United States)

Alves, Giselle M.; Kremer, Gilberto M.; Marques, Wilson, Jr.; Jacinta Soares, Ana

2011-03-01

The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman-Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal-diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode.

Object detection by correlation coefficients using azimuthally averaged reference projections.

Science.gov (United States)

Nicholson, William V

2004-11-01

A method of computing correlation coefficients for object detection that takes advantage of using azimuthally averaged reference projections is described and compared with two alternative methods-computing a cross-correlation function or a local correlation coefficient versus the azimuthally averaged reference projections. Two examples of an application from structural biology involving the detection of projection views of biological macromolecules in electron micrographs are discussed. It is found that a novel approach to computing a local correlation coefficient versus azimuthally averaged reference projections, using a rotational correlation coefficient, outperforms using a cross-correlation function and a local correlation coefficient in object detection from simulated images with a range of levels of simulated additive noise. The three approaches perform similarly in detecting macromolecular views in electron microscope images of a globular macrolecular complex (the ribosome). The rotational correlation coefficient outperforms the other methods in detection of keyhole limpet hemocyanin macromolecular views in electron micrographs.

All-Coefficient Adaptive Control of Dual-Motor Driving Servo System

Directory of Open Access Journals (Sweden)

Zhao Haibo

2017-01-01

Full Text Available Backlash nonlinearity and friction nonlinearity exist in dual-motor driving servo system, which reducing system response speed, steady accuracy and anti-interference ability. In order to diminish the adverse effects of backlash and friction nonlinearity to system, we proposed a new all-coefficient adaptive control method. Firstly, we introduced the dynamic model of backlash and friction nonlinearity respectively. Then on this basis, we established the characteristic model when backlash and friction nonlinearity coexist. We used recursive least square method for parameter estimation. Finally we designed the all-coefficient adaptive controller. On the basis of simplex all-coefficient adaptive controller, we designed a feedforward all-coefficient adaptive controller. The simulations of feedforward all-coefficient adaptive control and simplex all-coefficient adaptive control were compared. The results show that the former has quicker response speed, higher steady accuracy, stronger anti-interference performance and better robustness, which validating the efficacy of the proposed control strategy.

Coefficient of restitution of model repaired car body parts

OpenAIRE

D. Hadryś; M. Miros

2008-01-01

Purpose: The qualification of influence of model repaired car body parts on the value of coefficient of restitution and evaluation of impact energy absorption of model repaired car body parts.Design/methodology/approach: Investigation of plastic strain and coefficient of restitution of new and repaired model car body parts with using impact test machine for different impact energy.Findings: The results of investigations show that the value of coefficient of restitution changes with speed (ene...

Variation of the distribution coefficient (Kd) of selenium in soils under various microbial states

International Nuclear Information System (INIS)

Fevrier, L.; Martin-Garin, A.; Leclerc, E.

2007-01-01

This study aimed to (i) evaluate whether the K d value of selenium is dependent upon the soil microbial activity and (ii) define the limitation of the use of the K d concept to describe selenium behaviour in soils when assessing the long-term radiological waste disposal risk. K d coefficients, as well as information on selenite speciation in the soil-solution, were derived from short- and long-term batch experiments with a calcareous silty clay soil in various microbial states. Soil microbial activity induced (i) an increase of the K d value from 16 l kg -1 in sterile conditions to 130 l kg -1 when the soil was amended with glucose and nitrate, and (ii) changes in selenium speciation both in the solution (presence of seleno-species other than free Se(IV)) and in the solid phase (Se linked to microorganisms). Although the K d coefficient adequately reflects the initial fractionation between soil-solid and soil-solution, it does not allow for speciation and microbial processes, which could affect reversibility, mobility and the long-term accumulation and uptake into crops

Transport coefficients for dense hard-disk systems.

Science.gov (United States)

García-Rojo, Ramón; Luding, Stefan; Brey, J Javier

2006-12-01

A study of the transport coefficients of a system of elastic hard disks based on the use of Helfand-Einstein expressions is reported. The self-diffusion, the viscosity, and the heat conductivity are examined with averaging techniques especially appropriate for event-driven molecular dynamics algorithms with periodic boundary conditions. The density and size dependence of the results are analyzed, and comparison with the predictions from Enskog's theory is carried out. In particular, the behavior of the transport coefficients in the vicinity of the fluid-solid transition is investigated and a striking power law divergence of the viscosity with density is obtained in this region, while all other examined transport coefficients show a drop in that density range in relation to the Enskog's prediction. Finally, the deviations are related to shear band instabilities and the concept of dilatancy.

On the Occurrence of Standardized Regression Coefficients Greater than One.

Science.gov (United States)

Deegan, John, Jr.

1978-01-01

It is demonstrated here that standardized regression coefficients greater than one can legitimately occur. Furthermore, the relationship between the occurrence of such coefficients and the extent of multicollinearity present among the set of predictor variables in an equation is examined. Comments on the interpretation of these coefficients are…

Simulating WTP Values from Random-Coefficient Models

OpenAIRE

Maurus Rischatsch

2009-01-01

Discrete Choice Experiments (DCEs) designed to estimate willingness-to-pay (WTP) values are very popular in health economics. With increased computation power and advanced simulation techniques, random-coefficient models have gained an increasing importance in applied work as they allow for taste heterogeneity. This paper discusses the parametrical derivation of WTP values from estimated random-coefficient models and shows how these values can be simulated in cases where they do not have a kn...

Investigation of photon attenuation coefficients for marble

International Nuclear Information System (INIS)

Basyigit, C; Akkurt, I; Kilincarslan, S; Akkurt, A

2005-01-01

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)

Delimiting Coefficient a from Internal Consistency and Unidimensionality

Science.gov (United States)

Sijtsma, Klaas

2015-01-01

I discuss the contribution by Davenport, Davison, Liou, & Love (2015) in which they relate reliability represented by coefficient a to formal definitions of internal consistency and unidimensionality, both proposed by Cronbach (1951). I argue that coefficient a is a lower bound to reliability and that concepts of internal consistency and…

Research on the Fault Coefficient in Complex Electrical Engineering

Directory of Open Access Journals (Sweden)

Yi Sun

2015-08-01

Full Text Available Fault detection and isolation in a complex system are research hotspots and frontier problems in the reliability engineering field. Fault identification can be regarded as a procedure of excavating key characteristics from massive failure data, then classifying and identifying fault samples. In this paper, based on the fundamental of feature extraction about the fault coefficient, we will discuss the fault coefficient feature in complex electrical engineering in detail. For general fault types in a complex power system, even if there is a strong white Gaussian stochastic interference, the fault coefficient feature is still accurate and reliable. The results about comparative analysis of noise influence will also demonstrate the strong anti-interference ability and great redundancy of the fault coefficient feature in complex electrical engineering.

Determination of ion diffusion coefficients by the electromigration method

International Nuclear Information System (INIS)

Bonchev, G.D.; Milanov, M.V.; Bozhikov, G.A.; Ivanov, P.I.; Priemyshev, A.N.; Maslov, O.D.; Dmitriev, S.N.

2003-01-01

An electrophoretic method for measuring ion diffusion coefficients in aqueous solutions is developed. The value of the diffusion coefficient can be determined from the linear relationship between the square standard deviation of the electrophoretic zone and the time from the start of the diffusion process. Using the device for horizontal zone electrophoresis in a free electrolyte, a series of diffusion experiments are performed with no-carrier-added radionuclides in microconcentrations (10 -9 - 10 -10 M). Diffusion coefficients of 111 In(III), 175 Hf(IV) and 237 Pu(VI) ions at 25 0 C are determined in nitric acid media. Simultaneous determination of the diffusion coefficient and electrophoretic mobility allows one to calculate the effective charge of the investigated ions in accordance with the Nernst-Einstein law

Improved Power Control Using Optimal Adjustable Coefficients for Three-Phase Photovoltaic Inverter under Unbalanced Grid Voltage

Science.gov (United States)