Solubility of unirradiated UO2 fuel in aqueous solutions. Comparison between experimental and calculated (EQ3/6) data

International Nuclear Information System (INIS)

Ollila, K.

1995-11-01

The solubility behaviour of unirradiated UO 2 pellets was studied under oxic (air-saturated) and anoxic (N 2 ) conditions in deionized water, in sodium bicarbonate solutions with varying bicarbonate content (60 - 600 ppm), in Allard groundwater simulating granitic fresh groundwater conditions, and in bentonite water simulating the effects of bentonite on granitic fresh groundwater (25 deg C). The release of uranium was measured during static batch dissolution experiments of long duration (2-6 years). A comparison was made with the theoretical solubility data calculated with the geochemical code EQ3/6 in order to evaluate solubility (steady state) limiting factors. (orig.) (26 refs., 32 figs., 13 tabs.)

Calculated solubility isotherm of a system of alkaline earth sulfates and hydroxides in water

International Nuclear Information System (INIS)

MOshinskii, A.S.; TIkomirova, K.A.

1986-01-01

Tis paper examines the calculation of the isothermal solubility diagram of a system of alkaline earth sulfates and hydroxides in water which makes it possible to substantiate, to a considerable extent, the natural physicochemical mineralization of natural waters, in particular water from geochemical sources. The present paper investigates the solubility of the equilibrium solid phases of a system of alkaline earth sulfates and hydroxides in water. A projection is shown of the composition prism of the quinary reciprocal system with demarcation of the crystallization areas of each sulfate and hydroxide of the component subsystems. The computational formulas for calculating solubility were derived from the solubility product principle, with allowance for ion activity coefficients in saturated hydroxide solutions

Transport of soluble species in backfill and rock

International Nuclear Information System (INIS)

Chambre, P.L.; Lee, W.W.L.; Light, W.B.; Pigford, T.H.

1992-03-01

In this report we study the release and transport of soluble species from spent nuclear fuel. By soluble species we mean a fraction of certain fission product species. Our previously developed methods for calculating release rates of solubility-limited species need to be revised for these soluble species. Here we provide methods of calculating release rates of soluble species directly into rock and into backfill and then into rock. Section 2 gives a brief discussion of the physics of fission products dissolution from U0 2 spent fuel. Section 3 presents the mathematics for calculating release rates of soluble species into backfill and then into rock. The calculation of release rates directly into rock is a special case. Section 4 presents numerical illustrations of the analytic results

Influence of substitutional atoms on the solubility limit of carbon in bcc iron

International Nuclear Information System (INIS)

Saitoh, Hajime; Ushioda, Kohsaku; Yoshinaga, Naoki; Yamada, Wataru

2011-01-01

The influence of substitutional atoms (Mn, Cr, Si, P, and Al) on the solubility limit of C in body-centered cubic iron in equilibrium with cementite was investigated in low-carbon steels at a temperature of 700 o C. The C solubility limit was determined from internal friction measurements combined with infrared analysis of C using a high-frequency combustion technique. Experiments clarified that Mn, Cr and Al hardly change the C solubility limit, whereas P and Si increase it.

The solubility limit of SiO2 in α-alumina at 1600 °C

International Nuclear Information System (INIS)

Moshe, Ruth; Berner, Alex; Kaplan, Wayne D.

2014-01-01

The solubility limit of Si in α-alumina was measured using wavelength-dispersive spectroscopy on a scanning electron microscope. Samples were doped with Si such that the equilibrated material would contain two phases: mullite (3Al 2 O 3 ·2SiO 2 ) and alumina saturated with Si. Thus the amount of Si measured in the alumina grains represents the solubility limit. Measurements were conducted on water-quenched and furnace-cooled samples. For the quenched samples the Si solubility limit in Al 2 O 3 was found to be 188 ± 7 ppm at 1600 °C

SITE-94. Radionuclide solubilities for SITE-94

Energy Technology Data Exchange (ETDEWEB)

Arthur, R.; Apted, M. [QuantiSci, Denver, CO (United States)

1996-12-01

In this report, solubility constraints are evaluated on radioelement source-term concentrations supporting the SITE-94 performance assessment. Solubility models are based on heterogeneous-equilibrium, mass- and charge-balance constraints incorporated into the EQ3/6 geochemical software package, which is used to calculate the aqueous speciation behavior and solubilities of U, Th, Pu, Np, Am, Ni, Ra, Se, Sn, Sr, Tc and Zr in site groundwaters and near-field solutions. The chemical evolution of the near field is approximated using EQ3/6 in terms of limiting conditions at equilibrium, or steady state, in three closed systems representing fully saturated bentonite, Fe{sup o} corrosion products of the canister, and spent fuel. The calculations consider both low-temperature (15 deg C) and high-temperature (80 deg C) conditions in the near field, and the existence of either reducing or strongly oxidizing conditions in each of the bentonite, canister, and spent-fuel barriers. Heterogeneities in site characteristics are evaluated through consideration of a range of initial groundwaters and their interactions with engineered barriers. Aqueous speciation models for many radioelements are constrained by thermodynamic data that are estimated with varying degrees of accuracy. An important question, however, is how accurate do these models need to be for purposes of estimating source-term concentrations? For example, it is unrealistic to expect a high degree of accuracy in speciation models if such models predict solubilities that are below the analytical detection limit for a given radioelement. From a practical standpoint, such models are irrelevant if calculated solubilities cannot be tested by direct comparison to experimental data. In the absence of models that are both accurate and relevant for conditions of interest, the detection limit could define a pragmatic upper limit on radioelement solubility 56 refs, 25 tabs, 10 figs

SITE-94. Radionuclide solubilities for SITE-94

International Nuclear Information System (INIS)

Arthur, R.; Apted, M.

1996-12-01

In this report, solubility constraints are evaluated on radioelement source-term concentrations supporting the SITE-94 performance assessment. Solubility models are based on heterogeneous-equilibrium, mass- and charge-balance constraints incorporated into the EQ3/6 geochemical software package, which is used to calculate the aqueous speciation behavior and solubilities of U, Th, Pu, Np, Am, Ni, Ra, Se, Sn, Sr, Tc and Zr in site groundwaters and near-field solutions. The chemical evolution of the near field is approximated using EQ3/6 in terms of limiting conditions at equilibrium, or steady state, in three closed systems representing fully saturated bentonite, Fe o corrosion products of the canister, and spent fuel. The calculations consider both low-temperature (15 deg C) and high-temperature (80 deg C) conditions in the near field, and the existence of either reducing or strongly oxidizing conditions in each of the bentonite, canister, and spent-fuel barriers. Heterogeneities in site characteristics are evaluated through consideration of a range of initial groundwaters and their interactions with engineered barriers. Aqueous speciation models for many radioelements are constrained by thermodynamic data that are estimated with varying degrees of accuracy. An important question, however, is how accurate do these models need to be for purposes of estimating source-term concentrations? For example, it is unrealistic to expect a high degree of accuracy in speciation models if such models predict solubilities that are below the analytical detection limit for a given radioelement. From a practical standpoint, such models are irrelevant if calculated solubilities cannot be tested by direct comparison to experimental data. In the absence of models that are both accurate and relevant for conditions of interest, the detection limit could define a pragmatic upper limit on radioelement solubility

Solubility limits of importance to leaching

International Nuclear Information System (INIS)

Ogard, A.; Bentley, G.; Bryant, E.; Duffy, C.; Grisham, J.; Norris, E.; Orth, C.; Thomas, K.

1981-01-01

The solubilities of some radionuclides, especially rare earths and actinides, may be an important and controlling factor in leaching of waste forms. These solubilities should be measured accurately as a function of pH and not as a part of a multicomponent system. Individual solubilities should be measured as a function of temperature to determine if a kinetic effect is being observed in the data. A negative temperature coefficient of solubility for actinides and rare earths in water would have important consequences for nuclear reactor safety and for the management of nuclear wastes

A solubility-limited-source-term model for the geological disposal of cemented intermediate-level waste

International Nuclear Information System (INIS)

Robinson, P.C.; Hodgkinson, D.P.; Tasker, P.W.; Lever, D.A.; Windsor, M.E.; Grime, P.W.; Herbert, A.W.

1988-01-01

This paper presents and illustrates the use of a source-team model for an intermediate-level radioactive-waste repository. The model deals with the behaviour of long-lived nuclides after the initial containment period. The major processes occurring in the near-field are included, namely sorption, elemental solubility limits, chain decay and transport due to groundwater flow. The model is applied to a realistic example of ILW disposal. From this it is clear that some nuclides are present in sufficient quantities to reach their solubility limit even when the assumed sorption coefficients are large. For these nuclides the precise sorption coefficient is unimportant. It is also clear that some daughter products, in particular Pb-210, become significant. The toxicity of the repository porewater is calculated and it is shown that, although this toxicity is high compared to levels acceptable in drinking water, it is much lower than the toxicity of the waste itself. However, the near-field chemical environment is only one of a number of containment barriers. In addition, it has been shown that the rate at which radionuclides enter the rock surrounding the repository is very low. (author)

Radionuclide solubilities to be used in SKB 91

International Nuclear Information System (INIS)

Bruno, J.; Sellin, P.

1992-06-01

We have performed thermodynamic calculations in order to assess the solubility limits (source term) for selected radionuclides. Equilibrium solubilities for U, Pu, Np, Am, Th, Ra, Sn, Tc, Zr, Sn, Ni, Sm, Pa, Nb and Pd have been calculated in four waters, representing average fresh and saline granitic groundwaters under oxidizing and reducing conditions, respectively. The results from the calculations have been compared with the measured radionuclide concentrations in natural waters as well as in spent fuel leaching tests. (26 refs.)

Determination of the solubility limiting solid of the selenium in the presence of iron under anoxic conditions

International Nuclear Information System (INIS)

Iida, Y.; Yamaguchi, T.; Tanaka, T.; Kitamura, A.; Nakayama, S.

2009-01-01

Dissolution experiments of selenium were performed from both under saturation and over saturation directions to determine the solubility limiting solid of selenium under the conditions which thermodynamically prefer the formation of ferroselite (FeSe 2 ). X-ray diffractometry (XRD) showed that FeSe 2 was formed in the over-saturation experiments. However, the ion activity products for the reaction of 0.5 FeSe 2 + H + + e - 0.5 Fe 2+ + HSe - , aFe 2+0.5 aHSe - a H+ -1 a e- -1 , obtained from both under saturation and over saturation directions were 3 to 4 orders of magnitude higher than the equilibrium constants calculated from existing thermodynamic data. The dependencies of the selenium concentration on pH, Eh and the iron concentration were better interpreted as a dissolution reaction of selenium solid (Se(s)) than the iron-selenium compounds. The equilibrium constant of: Se(s) + H + + 2e - = HSe - was determined to be logK 0 -7.46±0.11. This value agrees with the value of logK 0 = -7.62±0.06 calculated from existing thermodynamic data of crystalline selenium within errors. Because crystalline selenium was not identified in the solid phases by XRD, the solubility limiting solid would be amorphous or minor amount of crystalline selenium, even if the iron-selenium compound was formed. (authors)

Experimental studies to validate model calculations and maximum solubility limits for Plutonium and Americium; Experimentelle Arbeiten zur Absicherung von Modellrechnungen und Maximalkonzentrationen fuer Plutonium und Americium

Energy Technology Data Exchange (ETDEWEB)

NONE

2017-02-16

This report focuses on studies of KIT-INE to derive a significantly improved description of the chemical behaviour of Americium and Plutonium in saline NaCl, MgCl{sub 2} and CaCl{sub 2} brine systems. The studies are based on new experimental data and aim at deriving reliable Am and Pu solubility limits for the investigated systems as well as deriving comprehensive thermodynamic model descriptions. Both aspects are of high relevance in the context of potential source term estimations for Americium and Plutonium in aqueous brine systems and related scenarios. Americium and Plutonium are long-lived alpha emitting radionuclides which due to their high radiotoxicity need to be accounted for in a reliable and traceable way. The hydrolysis of trivalent actinides and the effect of highly alkaline pH conditions on the solubility of trivalent actinides in calcium chloride rich brine solutions were investigated and a thermodynamic model derived. The solubility of Plutonium in saline brine systems was studied under reducing and non-reducing conditions and is described within a new thermodynamic model. The influence of dissolved carbonate on Americium and Plutonium solubility in MgCl{sub 2} solutions was investigated and quantitative information on Am and Pu solubility limits in these systems derived. Thermodynamic constants and model parameter derived in this work are implemented in the Thermodynamic Reference Database THEREDA owned by BfS. According to the quality assurance approach in THEREDA, is was necessary to publish parts of this work in peer-reviewed scientific journals. The publications are focused on solubility experiments, spectroscopy of aquatic and solid species and thermodynamic data. (Neck et al., Pure Appl. Chem., Vol. 81, (2009), pp. 1555-1568., Altmaier et al., Radiochimica Acta, 97, (2009), pp. 187-192., Altmaier et al., Actinide Research Quarterly, No 2., (2011), pp. 29-32.).

Determination and assessment of the concentration limits to be used in SR-Can

Energy Technology Data Exchange (ETDEWEB)

Duro, L; Grive, M; Cera, E; Gaona, X; Domenech, C; Bruno, J [Enviros Spain S.L., Barcelona (Spain)

2006-12-15

This report presents the results for solubility limit calculations for the SR-Can assessment. It has been organized into five chapters that constitute the core of the report, supported by several appendices containing additional and supporting information. The updated thermodynamic database used to conduct the solubility calculations has been issued as a separate report. The near field system for which the concentration limits of the radionuclides are assessed and the scenarios selected by SKB to calculate the solubility limits are thoroughly described. Several sources of information have been used to support the calculated solubility limits. In particular results from selected spent fuel dissolution experiments and natural analogue data are discussed to introduce the proper perspective to the results from the thermodynamic calculations. In addition, the main conceptual and numerical uncertainties associated to the assessment of the concentration limits of each element are numerically evaluated and discussed. Equilibrium calculations have been conducted to select the solubility limiting solid phase for each element. Furthermore a sensitivity analysis of parameters of interest for each element is presented and the impact of the uncertainties identified on the solubility of each element quantified. The results are presented in a series of tables containing the calculated solubility for each radionuclide under the reference conditions. Finally concentration limits that are recommended result from the expert judgement built-up around the various sources of information together with the quantification of radionuclide solubility data and their associated uncertainties. The results are compared to previous solubility limits determination performed by SKB in SR 97, as well as the recommended values from other HLNW management organisations.

Determination and assessment of the concentration limits to be used in SR-Can

International Nuclear Information System (INIS)

Duro, L.; Grive, M.; Cera, E.; Gaona, X.; Domenech, C.; Bruno, J.

2006-12-01

This report presents the results for solubility limit calculations for the SR-Can assessment. It has been organized into five chapters that constitute the core of the report, supported by several appendices containing additional and supporting information. The updated thermodynamic database used to conduct the solubility calculations has been issued as a separate report. The near field system for which the concentration limits of the radionuclides are assessed and the scenarios selected by SKB to calculate the solubility limits are thoroughly described. Several sources of information have been used to support the calculated solubility limits. In particular results from selected spent fuel dissolution experiments and natural analogue data are discussed to introduce the proper perspective to the results from the thermodynamic calculations. In addition, the main conceptual and numerical uncertainties associated to the assessment of the concentration limits of each element are numerically evaluated and discussed. Equilibrium calculations have been conducted to select the solubility limiting solid phase for each element. Furthermore a sensitivity analysis of parameters of interest for each element is presented and the impact of the uncertainties identified on the solubility of each element quantified. The results are presented in a series of tables containing the calculated solubility for each radionuclide under the reference conditions. Finally concentration limits that are recommended result from the expert judgement built-up around the various sources of information together with the quantification of radionuclide solubility data and their associated uncertainties. The results are compared to previous solubility limits determination performed by SKB in SR 97, as well as the recommended values from other HLNW management organisations

Nitrogen solubility in nickel base multicomponent melts

International Nuclear Information System (INIS)

Bol'shov, L.A.; Stomakhin, A.Ya.; Sokolov, V.M.; Teterin, V.G.

1984-01-01

Applicability of various methods for calculation of nitrogen solubility in high-alloyed nickel base alloys, containing Cr, Fe, W, Mo, Ti, Nb, has been estimated. A possibility is shown to use the formUla, derived for the calculation of nitrogen solubility in iron on the basis of statistical theory for a grid model of solution which does not require limitations for the content of a solvent component. The calculation method has been used for nickel alloys, with the concentration of solvent, iron, being accepted equal to zero, and employing parameters of nitrogen interaction as determined for iron-base alloys

Evaluation of DOE radionuclide solubility data and selected retardation parameters: description of calculational and confirmatory experimental activities

International Nuclear Information System (INIS)

Kelmers, A.D.; Clark, R.J.; Cutshall, N.H.; Johnson, J.S.; Kessler, J.H.

1983-01-01

An experimentally oriented program has been initiated to support the NRC analysis and licensing activities related to high-level nuclear waste repositories. The program will allow the NRC to independently confirm key geochemical values used in the site performance assessments submitted by the DOE candidate repository site projects. Key radionuclide retardation factor values, particularly radionuclide solubility and sorption values under site specific geochemical conditions, are being confirmed. The initial efforts are being directed toward basalt rock/groundwater systems relevant to the BWIP candidate site in the Pasco Basin. Future work will consider tuff (NNWSI candidate site in Yucca Mountain) and salt (unspecified ONWI bedded or domal salt sites) rock/groundwater systems. Initial experimental results with technetium have confirmed the BWIP values for basalt/groundwater systems under oxic redox conditions: high solubility and no sorption. Under reducing redox conditions, however, the experimental work did not confirm the proposed technetium values recommended by BWIP. In the presence of hydrazine to establish reducing conditions, an apparent solubility limit for technetium of about 5E-7 mol/L was encountered; BWIP recommended calculated values of 1E-12 or greater than or equal to 1E-14 mol/L. Experimental evidence concerning sorption of reduced technetium species is incomplete at this time. Equilibrium speciation and saturation indices were calculated for well water data sets from BWIP using the computer code PHREEQUE. Oversaturation was indicated for hematite and quartz in all data sets. Near surface samples were undersaturated with respect to calcite, but most deep samples were oversaturated with respect to calcite and other carbonate minerals

An Assessment of the Sulfate Solubility Limit for the FRIT 418 - Sludge Batch 2/3 System

International Nuclear Information System (INIS)

PEELER, D.K.

2004-01-01

The objective of this report is to establish a ''single point'' sulfate solubility limit or constraint for the Frit 418 - Sludge Batch 2/3 (SB2/3) system. Based on the results of this study, it is recommended that the glass limit in the Product Composition Control System (PCCS) for the Frit 418 - SB2/3 system be set at 0.60 wt%. The new limit has been set based solely on sealed crucible scale data and does not take credit or account for potential volatilization that may occur in the Defense Waste Processing Facility (DWPF) melter. Although the limit is established based on sealed crucible scale tests, supplementary testing using the Slurry-Fed Melt Rate Furnace (SMRF) provides a measure of confidence that applying the 0.6 wt% limit in PCCS will prevent the formation of a salt layer in the melter. The critical data point that was used to define the solubility limit for this system was from a ''spiked'' 30% waste loading (WL) glass targeting 0.65 wt%. The measured content in this glass was 0.62 wt%. Applying the Savannah River Technology Center - Mobile Laboratory (SRTCML) inductively coupled plasma (ICP) atomic emission spectroscopy (AES) uncertainties to establish a solubility limit for the Frit 418 - SB2/3 system of 0.60 wt% (in glass) provides a ''single point'' limit that covers the anticipated WL interval of interest. It is noted that there are glasses above the 0.60 wt% limit that were homogeneous, thus reinforcing the theory of a compositional effect on solubility within this specific system. In general, higher solubilities were observed at higher targeted waste loadings

Colloid-facilitated effects on migration of radionuclides in fractured rock with a kinetic solubility-limited dissolution model

International Nuclear Information System (INIS)

Jen Chunping; Tien Nengchuan

2010-01-01

Nuclides can move with groundwater either as solutes or colloids, where the latter mechanism generally results in much shorter traveling time as the nuclides interact strongly with solid phases, such as actinides. In the performance assessment, it is therefore essential to assess the relative importance of these two transport mechanisms for different nuclides. The relative importance of colloids depends on the nature and concentration of the colloids in groundwater. Plutonium (Pu), neptunium (Np), uranium (U) and americium (Am) are four nuclides of concern for the long-term emplacement of nuclear wastes at potential repository sites. These four actinides have a high potential for migrating if attached to iron oxide, clay or silica colloids in the groundwater.Strong sorption of the actinides by colloids in the groundwater may facilitate the transport of these nuclides along potential flow paths. The solubility-limited dissolution model can be used to assess the safety of the release of nuclear waste in geological disposal sites. Usually, it has been assumed that the solubility of the waste form is constant. If a nuclide reaches its solubility limit at an inner location near the waste form, it is unlikely that the same nuclide will reach its solubility limit at an outer location unless this nuclide has a parent nuclide. It is unlikely that the daughter nuclides will exceed their solubility limit due to decay of their parent nuclide. The present study investigates the effect of colloids on the transport of solubility-limited nuclides under the kinetic solubility-limited dissolution (KSLD) boundary condition in fractured media. The release rate of the nuclides is proportional to the difference between the saturation concentration and the inlet aqueous concentration of the nuclides. The presence of colloids decreases the aqueous concentration of nuclides and, thus, increases the release flux of nuclides from the waste form. (authors)

The modeler's influence on calculated solubilities for performance assessments at the Aespoe hard-rock laboratory

International Nuclear Information System (INIS)

Emren, A.T.; Arthur, R.; Glynn, P.D.; McMurry, J.

1999-01-01

Four researchers were asked to provide independent modeled estimates of the solubility of a radionuclide solid phase, specifically Pu(OH) 4 , under five specified sets of conditions. The objectives of the study were to assess the variability in the results obtained and to determine the primary causes for this variability. In the exercise, modelers were supplied with the composition, pH and redox properties of the water and with a description of the mineralogy of the surrounding fracture system. A standard thermodynamic data base was provided to all modelers. Each modeler was encouraged to use other data bases in addition to the standard data base and to try different approaches to solving the problem. In all, about fifty approaches were used, some of which included a large number of solubility calculations. For each of the five test cases, the calculated solubilities from different approaches covered several orders of magnitude. The variability resulting from the use of different thermodynamic data bases was in most cases, far smaller than that resulting from the use of different approaches to solving the problem

Study of solubility of some metal cyclohexane carbonates

International Nuclear Information System (INIS)

Niyazov, A.N.; Amanov, K.B.; Trapeznikova, V.F.; Kul'maksimov, A.; Kolosova, N.

1978-01-01

The solubility of calcium, magnesium, strontium, barium, cabalt, copper and aluminium cyclohexane, carbonates (CHC) in water has been studied at 25 deg C. The salt solubility has been calculated according to the metal ion concentration in saturated solutions. It has been established, that the cobalt and rare earth cyclohexane carbonates are relatively very soluble in water and have solubility products of SP > 1x10 -5 . The solubility of CHC of multivalent metals increases with the decrease of pH values. Each salt has some ''limiting'' pH value of a solution, below which it decomposes completely and can not exist in a solution in the form of solid phase

Solubilities of uranium for TILA-99

International Nuclear Information System (INIS)

Ollila, K.; Ahonen, L.

1998-11-01

This report presents the evaluation of the uranium solubilities in the reference waters of TILA-99. The behaviour of uranium has been discussed separately in the near-field and far-field conditions. The bentonite/groundwater interactions have been considered in the compositions of the fresh and saline near-field reference waters. The far-field groundwaters' compositions include fresh, brackish, saline and very saline, almost brine-type compositions. The pH and redox conditions, as the main parameters affecting the solubilities, are considered. A literature study was made in order to obtain information on the recent dissolution and leaching experiments of UO 2 and spent fuel. The latest literature includes studies on UO 2 solubility under anoxic conditions, in which the methods for simulating the reducing conditions of deep groundwater have been improved. Studies on natural uraninite and its alteration products give a valuable insight into the long-term behaviour of spent fuel. Also the solubility equilibria for some relevant poorly known uranium minerals have been determined. The solubilities of the selected solubility-limiting phases were calculated using the geochemical code, EQ3/6. The NEA database for uranium was the basis for the modelling. The recently extended and updated SR '97 database was used for comparison. The solubility products for uranophane were taken from the latest literature. The recommended values for solubilities were given after a comparison between the calculated solubilities, experimental information and measured concentrations in natural groundwaters. The experiments include several UO 2 dissolution studies in synthetic groundwaters with compositions close to the reference groundwaters. (author)

Solubilities of uranium for TILA-99

Energy Technology Data Exchange (ETDEWEB)

Ollila, K. [VTT Chemical Technology, Espoo (Finland); Ahonen, L. [Geological Survey of Finland, Espoo (Finland)

1998-11-01

This report presents the evaluation of the uranium solubilities in the reference waters of TILA-99. The behaviour of uranium has been discussed separately in the near-field and far-field conditions. The bentonite/groundwater interactions have been considered in the compositions of the fresh and saline near-field reference waters. The far-field groundwaters` compositions include fresh, brackish, saline and very saline, almost brine-type compositions. The pH and redox conditions, as the main parameters affecting the solubilities, are considered. A literature study was made in order to obtain information on the recent dissolution and leaching experiments of UO{sub 2} and spent fuel. The latest literature includes studies on UO{sub 2} solubility under anoxic conditions, in which the methods for simulating the reducing conditions of deep groundwater have been improved. Studies on natural uraninite and its alteration products give a valuable insight into the long-term behaviour of spent fuel. Also the solubility equilibria for some relevant poorly known uranium minerals have been determined. The solubilities of the selected solubility-limiting phases were calculated using the geochemical code, EQ3/6. The NEA database for uranium was the basis for the modelling. The recently extended and updated SR `97 database was used for comparison. The solubility products for uranophane were taken from the latest literature. The recommended values for solubilities were given after a comparison between the calculated solubilities, experimental information and measured concentrations in natural groundwaters. The experiments include several UO{sub 2} dissolution studies in synthetic groundwaters with compositions close to the reference groundwaters. (author) 81 refs.

Solid dispersions in oncology: a solution to solubility-limited oral drug absorption

NARCIS (Netherlands)

Sawicki, Emilia

2017-01-01

This thesis discusses the formulation method solid dispersion and how it works to resolve solubility-limited absorption of orally dosed anticancer drugs. Dissolution in water is essential for drug absorption because only dissolved drug molecules are absorbed. The problem is that half of the arsenal

Detection limit calculations for different total reflection techniques

International Nuclear Information System (INIS)

Sanchez, H.J.

2000-01-01

In this work, theoretical calculations of detection limits for different total-reflection techniques are presented.. Calculations include grazing incidence (TXRF) and gracing exit (GEXRF) conditions. These calculations are compared with detection limits obtained for conventional x-ray fluorescence (XRF). In order to compute detection limits the Shiraiwa and Fujino's model to calculate x-ray fluorescence intensities was used. This model made certain assumptions and approximations to achieve the calculations, specially in the case of the geometrical conditions of the sample, and the incident and takeoff beams. Nevertheless the calculated data of detection limits for conventional XRF and total-reflection XRF show a good agreement with previous results. The model proposed here allows to analyze the different sources of background and the influence of the excitation geometry, which contribute to the understanding of the physical processes involved in the XRF analysis by total reflection. Finally, a comparison between detection limits in total-reflection analysis at grazing incidence and at grazing exit is carried out. Here a good agreement with the theoretical predictions of the reversibility principle is found, showing that detection limits are similar for both techniques. (author)

A review of pH calculation and corrosion product solubilities under PWR primary coolant chemistry conditions

International Nuclear Information System (INIS)

Thornton, E.W.; Polley, M.V.

1986-12-01

The calculation of high temperature pH in boric acid solutions is discussed and various relationships for the ionisation constant Ksub(w) or ion product Qsub(w) for water are reviewed. It is shown that the boric acid equilibria of Mesmer, Baes and Sweeton remain virtually unaltered when Marshall and Franck's relationship for Ksub(w) is substituted in a re-analysis of Mesmer, Baes and Sweeton's original experimental data. Magnetite solubility data and Westinghouse's studies of iron, nickel and cobalt solubility from mixed ferrites are collated and consideration is given to experimental difficulties which could have contributed to the variability in the data. Thermodynamic model fits have been computerised and used to compare different studies and to determine pH values at which the temperature dependence of solubility is predicted to be zero. Consideration is given to the differing dependences of solubility on dissolved hydrogen concentration in the three model fits. Two models for predicting iron and nickel solubility with respect to non-stoichiometric nickel ferrites are briefly discussed showing that only one of these is likely to be credible. (author)

Solubility limit and precipitation kinetics of iron-phosphide in ferritic iron

International Nuclear Information System (INIS)

Suzuki, Shigeru

1992-01-01

The solubility limit of iron-phosphide in ferritic iron was examined with electrical resistivity measurements by using the relationship between resistivity and the amount of dissolved phosphorous. The temperature dependence of the solubility obtained was in good agreement with previous results. The kinetics of precipitation of the phosphide from a supersaturated Fe-3.75 at.% P alloy was also investigated with changes of the resistivity by isochronal and isothermal annealing. The activation energy for the precipitation process of the phosphide was about 2.6 eV. Diffusivities of phosphorus were estimated from the annealing behaviour and the morphology of the precipitates, which were comparable to those obtained with the tracer method previously. This suggests that the precipitation process of phosphide is rate controlled by diffusion of phosphorus in ferritic iron-phosphorus alloys. (orig.) [de

Comparison of the thermodynamic databases for radioactive elements in application to the calculation of the solubilities in the porewater

International Nuclear Information System (INIS)

Doi, Reisuke; Shibata, Masahiro

2006-07-01

To calculate the solubility of radioactive elements which is the important parameter for performance assessment of geological disposal system, the thermodynamic database must be reliable and based on the latest information. In this research, it has been compared in the calculation of the solubilities of the representative radioactive elements in the porewater compositions of the compacted bentonite which were set up in the second progress report (H12) that the thermodynamic database of JNC, OECD/NEA, Nagra/PSI. And the causes of the differences among the results from application of different databases were investigated and discussed. (author)

Ensuring the validity of calculated subcritical limits

International Nuclear Information System (INIS)

Clark, H.K.

1977-01-01

The care taken at the Savannah River Laboratory and Plant to ensure the validity of calculated subcritical limits is described. Close attention is given to ANSI N16.1-1975, ''Validation of Calculational Methods for Nuclear Criticality Safety.'' The computer codes used for criticality safety computations, which are listed and are briefly described, have been placed in the SRL JOSHUA system to facilitate calculation and to reduce input errors. A driver module, KOKO, simplifies and standardizes input and links the codes together in various ways. For any criticality safety evaluation, correlations of the calculational methods are made with experiment to establish bias. Occasionally subcritical experiments are performed expressly to provide benchmarks. Calculated subcritical limits contain an adequate but not excessive margin to allow for uncertainty in the bias. The final step in any criticality safety evaluation is the writing of a report describing the calculations and justifying the margin

Understanding the role of lithium polysulfide solubility in limiting lithium-sulfur cell capacity

International Nuclear Information System (INIS)

Shen, Chao; Xie, Jianxin; Zhang, Mei; Andrei, Petru; Hendrickson, Mary; Plichta, Edward J.; Zheng, Jim P.

2017-01-01

Highlights: •At normal rate, LiPS soluble reaction pathway dominates the discharge process. •Reduction of sulfur to Li 2 S 8 is not inhibited by high Li 2 S 8 concentration. •Subsequent LiPS electrochemical reactions are restricted by LiPS solubility. •Specific energy of the Li-S cell was reevaluated considering LiPS solubility. -- Abstract: Although the cathode of lithium-sulfur (Li-S) batteries has a theoretical specific capacity of 1,672 mAh g −1 , its practical capacity is much smaller than this value and depends on the electrolyte/sulfur ratio. The operation of Li-S batteries under lean electrolyte conditions can be challenging, especially in the case when the solubility of lithium polysulfide (LiPS) sets an upper bound for polysulfide dissolution. In this work, specially designed cathode structures and electrolyte configurations were built in order to analyze the effects of LiPS solubility on cell capacity. Two reaction pathways involving the reduction of LiPS in liquid and solid phase are proposed and analyzed. We show that at discharge rates above 0.4 mA cm −2 the reaction in the liquid phase dominates the discharge process. Once the electrolyte becomes saturated, the solid phase LiPS cannot be further reduced and does not contribute to the capacity of the cells. This phenomenon prevents Li-S batteries from achieving their high theoretical specific capacity. Finally, the specific energy of the Li-S cell is reevaluated and discussed considering the limitation imposed by LiPS solubility.

The Solubility Parameters of Ionic Liquids

Science.gov (United States)

Marciniak, Andrzej

2010-01-01

The Hildebrand’s solubility parameters have been calculated for 18 ionic liquids from the inverse gas chromatography measurements of the activity coefficients at infinite dilution. Retention data were used for the calculation. The solubility parameters are helpful for the prediction of the solubility in the binary solvent mixtures. From the solubility parameters, the standard enthalpies of vaporization of ionic liquids were estimated. PMID:20559495

The Solubility Parameters of Ionic Liquids

Directory of Open Access Journals (Sweden)

Andrzej Marciniak

2010-04-01

Full Text Available The Hildebrand’s solubility parameters have been calculated for 18 ionic liquids from the inverse gas chromatography measurements of the activity coefficients at infinite dilution. Retention data were used for the calculation. The solubility parameters are helpful for the prediction of the solubility in the binary solvent mixtures. From the solubility parameters, the standard enthalpies of vaporization of ionic liquids were estimated.

Overcoming the solubility limit with solubility-enhancement tags: successful applications in biomolecular NMR studies

International Nuclear Information System (INIS)

Zhou Pei; Wagner, Gerhard

2010-01-01

Although the rapid progress of NMR technology has significantly expanded the range of NMR-trackable systems, preparation of NMR-suitable samples that are highly soluble and stable remains a bottleneck for studies of many biological systems. The application of solubility-enhancement tags (SETs) has been highly effective in overcoming solubility and sample stability issues and has enabled structural studies of important biological systems previously deemed unapproachable by solution NMR techniques. In this review, we provide a brief survey of the development and successful applications of the SET strategy in biomolecular NMR. We also comment on the criteria for choosing optimal SETs, such as for differently charged target proteins, and recent new developments on NMR-invisible SETs.

Plutonium solubilities

International Nuclear Information System (INIS)

Puigdomnech, I.; Bruno, J.

1991-02-01

Thermochemical data has been selected for plutonium oxide, hydroxide, carbonate and phosphate equilibria. Equilibrium constants have been evaluated in the temperature range 0 to 300 degrees C at a pressure of 1 bar to T≤100 degrees C and at the steam saturated pressure at higher temperatures. Measured solubilities of plutonium that are reported in the literature for laboratory experiments have been collected. Solubility data on oxides, hydroxides, carbonates and phosphates have been selected. No solubility data were found at temperatures higher than 60 degrees C. The literature solubility data have been compared with plutonium solubilities calculated with the EQ3/6 geochemical modelling programs, using the selected thermodynamic data for plutonium. (authors)

DISSOLVED CONCENTRATION LIMITS OF RADIOACTIVE ELEMENTS

Energy Technology Data Exchange (ETDEWEB)

NA

2004-11-22

The purpose of this study is to evaluate dissolved concentration limits (also referred to as solubility limits) of elements with radioactive isotopes under probable repository conditions, based on geochemical modeling calculations using geochemical modeling tools, thermodynamic databases, field measurements, and laboratory experiments. The scope of this modeling activity is to predict dissolved concentrations or solubility limits for 14 elements with radioactive isotopes (actinium, americium, carbon, cesium, iodine, lead, neptunium, plutonium, protactinium, radium, strontium, technetium, thorium, and uranium) important to calculated dose. Model outputs for uranium, plutonium, neptunium, thorium, americium, and protactinium are in the form of tabulated functions with pH and log (line integral) CO{sub 2} as independent variables, plus one or more uncertainty terms. The solubility limits for the remaining elements are either in the form of distributions or single values. The output data from this report are fundamental inputs for Total System Performance Assessment for the License Application (TSPA-LA) to determine the estimated release of these elements from waste packages and the engineered barrier system. Consistent modeling approaches and environmental conditions were used to develop solubility models for all of the actinides. These models cover broad ranges of environmental conditions so that they are applicable to both waste packages and the invert. Uncertainties from thermodynamic data, water chemistry, temperature variation, and activity coefficients have been quantified or otherwise addressed.

Hydrothermal solubility of uraninite. Final technical report

International Nuclear Information System (INIS)

Parks, G.A.; Pohl, D.C.

1985-01-01

Experimental measurements of the solubility of UO 2 from 100 to 300 0 C under 500 bars H 2 , in NaCl solutions at pH from 1 to 8 do not agree with solubilities calculated using existing thermodynamic databases. For pH 2 (hyd) has precipitated and is controlling solubility. For pH > 8, solubilities at all temperatures are much lower than predicted, suggesting that the U(OH)/sub delta/ - complex is much weaker than predicted. Extrapolated to 25 0 C, high pH solubility agrees within experimental error with the upper limit suggested by Ryan and Rai (1983). In the pH range 2 to 6, solubilities are up to three orders of magnitude lower than predicted for temperatures exceeding 200 0 C and up to two orders higher than predicted at lower temperatures. pH dependence in this region is negligible suggesting that U(OH) 4 (aq) predominates, thus the stability of this species is higher than presently estimated at low temperatures, but the enthalpy of solution is smaller. A low maximum observed near pH approx. =3 is presently unexplained. 40 refs., 16 figs., 12 tabs

Dissolved Concentration Limits of Radioactive Elements

Energy Technology Data Exchange (ETDEWEB)

Y. Chen; E.R. Thomas; F.J. Pearson; P.L. Cloke; T.L. Steinborn; P.V. Brady

2003-06-20

The purpose of this study is to evaluate dissolved concentration limits (also referred to as solubility limits) of radioactive elements under possible repository conditions, based on geochemical modeling calculations using geochemical modeling tools, thermodynamic databases, and measurements made in laboratory experiments and field work. The scope of this modeling activity is to predict dissolved concentrations or solubility limits for 14 radioactive elements (actinium, americium, carbon, cesium, iodine, lead, neptunium, plutonium, protactinium, radium, strontium, technetium, thorium, and uranium), which are important to calculated dose. Model outputs are mainly in the form of look-up tables plus one or more uncertainty terms. The rest are either in the form of distributions or single values. The results of this analysis are fundamental inputs for total system performance assessment to constrain the release of these elements from waste packages and the engineered barrier system. Solubilities of plutonium, neptunium, uranium, americium, actinium, thorium, protactinium, lead, and radium have been re-evaluated using the newly updated thermodynamic database (Data0.ymp.R2). For all of the actinides, identical modeling approaches and consistent environmental conditions were used to develop solubility models in this revision. These models cover broad ranges of environmental conditions so that they are applicable to both waste packages and the invert. Uncertainties from thermodynamic data, water chemistry, temperature variation, activity coefficients, and selection of solubility controlling phase have been quantified or otherwise addressed. Moreover, a new blended plutonium solubility model has been developed in this revision, which gives a mean solubility that is three orders of magnitude lower than the plutonium solubility model used for the Total System Performance Assessment for the Site Recommendation. Two alternative neptunium solubility models have also been

Dissolved Concentration Limits of Radioactive Elements

International Nuclear Information System (INIS)

Y. Chen; E.R. Thomas; F.J. Pearson; P.L. Cloke; T.L. Steinborn; P.V. Brady

2003-01-01

The purpose of this study is to evaluate dissolved concentration limits (also referred to as solubility limits) of radioactive elements under possible repository conditions, based on geochemical modeling calculations using geochemical modeling tools, thermodynamic databases, and measurements made in laboratory experiments and field work. The scope of this modeling activity is to predict dissolved concentrations or solubility limits for 14 radioactive elements (actinium, americium, carbon, cesium, iodine, lead, neptunium, plutonium, protactinium, radium, strontium, technetium, thorium, and uranium), which are important to calculated dose. Model outputs are mainly in the form of look-up tables plus one or more uncertainty terms. The rest are either in the form of distributions or single values. The results of this analysis are fundamental inputs for total system performance assessment to constrain the release of these elements from waste packages and the engineered barrier system. Solubilities of plutonium, neptunium, uranium, americium, actinium, thorium, protactinium, lead, and radium have been re-evaluated using the newly updated thermodynamic database (Data0.ymp.R2). For all of the actinides, identical modeling approaches and consistent environmental conditions were used to develop solubility models in this revision. These models cover broad ranges of environmental conditions so that they are applicable to both waste packages and the invert. Uncertainties from thermodynamic data, water chemistry, temperature variation, activity coefficients, and selection of solubility controlling phase have been quantified or otherwise addressed. Moreover, a new blended plutonium solubility model has been developed in this revision, which gives a mean solubility that is three orders of magnitude lower than the plutonium solubility model used for the Total System Performance Assessment for the Site Recommendation. Two alternative neptunium solubility models have also been

Solubility limit of methyl red and methylene blue in microemulsions and liquid crystals of water, sds and pentanol systems

OpenAIRE

Beri, D.; Pratami, A.; Gobah, P. L.; Dwimala, P.; Amran, A.

2017-01-01

Solubility of dyes in amphiphilic association structures of water, SDS and penthanol system (i.e. in the phases of microemulsions and liquid crystals) was attracted much interest due to its wide industrial and technological applications. This research was focused on understanding the solubility limitation of methyl red and methylene blue in microemulsion and liquid crystal phases. Experimental results showed that the highest solubility of methyl red was in LLC, followed by w/o microemulsion a...

Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations

Science.gov (United States)

Phifer, Jeremy R.; Cox, Courtney E.; da Silva, Larissa Ferreira; Nogueira, Gabriel Gonçalves; Barbosa, Ana Karolyne Pereira; Ley, Ryan T.; Bozada, Samantha M.; O'Loughlin, Elizabeth J.; Paluch, Andrew S.

2017-06-01

Methods to predict the equilibrium solubility of non-electrolyte solids are important for the design of novel separation processes. Here we demonstrate how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here SMD or SM8, can be used to predict parameters for the MOdified Separation of Cohesive Energy Density (MOSCED) method. The method is applied to the solutes naphthalene, anthracene, phenanthrene, pyrene and dibenzothiophene, compounds of interested to the petroleum industry and for environmental remediation. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. Comparing to a total of 422 non-aqueous and 193 aqueous experimental solubilities, we find the proposed method is able to well correlate the data. The use of MOSCED is additionally advantageous as it is a solubility parameter-based method useful for intuitive solvent selection and formulation.

Cyclodextrin Controlled Release of Poorly Water-Soluble Drugs from Hydrogels

DEFF Research Database (Denmark)

Woldum, Henriette Sie; Madsen, Flemming; Larsen, Kim Lambertsen

2008-01-01

The effect of 2-hydroxypropyl- -cyclodextrin and -cyclodextrin on the release of ibuprofen, ketoprofen and prednisolone was studied. Stability constants calculated for inclusion complexes show size dependence for complexes with both cyclodextrins. Hydrogels were prepared by ultraviolet irradiation...... and release of each model drug was studied. For drugs formulated using cyclodextrins an increase in the achievable concentration and in the release from hydrogels was obtained due to increased solubility, although the solubility of all -cyclodextrin complexes was limited. The load also was increased...

Possibilities of application of perfect solution model to calculation of equilibrium composition of complex carbonitrides and their solubility in steels

International Nuclear Information System (INIS)

Gol'dshtejn, M.I.; Popov, V.V.; Cheremnykh, V.G.

1980-01-01

Using the Fe-Nb-V-C-N and Fe-Ti-V-C-N systems' low carbon steels, the earlier suggested model of perfect solid solutions has been experimentally researched. Also studied has been the feasibility to calculate the composition of carbonitrides in steels by the derived equations, that comprise, as parameters, products of respective compounds' solubility and coefficients of components interaction in iron-based solid solutions. A conclusion is drawn that perfect solutions models may be used adequately for complex carbonitrides like Nbsub(p)Vsub(1-p)Csub(q)Nsub(1-q) and Tisub(p)Vsub(1-p)Csub(q)Nsub(1-q) during the calculations of their equilibrium composition and solubility in steels

Solubility Limits of Dibutyl Phosphoric Acid in Uranium Solutions at SRS

International Nuclear Information System (INIS)

Thompson, M.C.; Pierce, R.A.; Ray, R.J.

1998-06-01

The Savannah River Site has enriched uranium (EU) solution which has been stored for almost 10 years since being purified in the second uranium cycle of the H area solvent extraction process. The concentrations in solution are 6 g/L U and about 0.1 M nitric acid. Residual tributylphosphate in the solutions has slowly hydrolyzed to form dibutyl phosphoric acid (HDBP) at concentrations averaging 50 mg/L. Uranium is known to form compounds with DBP which have limited solubility. The potential to form uranium-DBP solids raises a nuclear criticality safety issue. SRTC tests have shown that U-DBP solids will precipitate at concentrations potentially attainable during storage of enriched uranium solutions. Evaporation of the existing EUS solution without additional acidification could result in the precipitation of U-DBP solids if DBP concentration in the resulting solution exceeds 110 ppm at ambient temperature. The same potential exists for evaporation of unwashed 1CU solutions. The most important variables of interest for present plant operations are HNO 3 and DBP concentrations. Temperature is also an important variable controlling precipitation. The data obtained in these tests can be used to set operating and safety limits for the plant. It is recommended that the data for 0 degrees C with 0.5 M HNO 3 be used for setting the limits. The limit would be 80 mg/L which is 3 standard deviations below the average of 86 observed in the tests. The data shows that super-saturation can occur when the DBP concentration is as much as 50 percent above the solubility limit. However, super-saturation cannot be relied on for maintaining nuclear criticality safety. The analytical method for determining DBP concentration in U solutions was improved so that analyses for a solution are accurate to within 10 percent. However, the overall uncertainty of results for periodic samples of the existing EUS solutions was only reduced slightly. Thus, sampling appears to be the largest portion

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

Science.gov (United States)

Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

2017-02-01

Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

Sensitivity analysis of uranium solubility under strongly oxidizing conditions

International Nuclear Information System (INIS)

Liu, L.; Neretnieks, I.

1999-01-01

To evaluate the effect of geochemical conditions in the repository on the solubility of uranium under strongly oxidizing conditions, a mathematical model has been developed to determine the solubility, by utilizing a set of nonlinear algebraic equations to describe the chemical equilibria in the groundwater environment. The model takes into account the predominant precipitation-dissolution reactions, hydrolysis reactions and complexation reactions that may occur under strongly oxidizing conditions. The model also includes the solubility-limiting solids induced by the presence of carbonate, phosphate, silicate, calcium, and sodium in the groundwater. The thermodynamic equilibrium constants used in the solubility calculations are essentially taken from the NEA Thermochemical Data Base of Uranium, with some modification and some uranium minerals added, such as soddyite, rutherfordite, uranophane, uranyl orthophosphate, and becquerelite. By applying this model, the sensitivities of uranium solubility to variations in the concentrations of various groundwater component species are systematically investigated. The results show that the total analytical concentrations of carbonate, phosphate, silicate, and calcium in deep groundwater play the most important role in determining the solubility of uranium under strongly oxidizing conditions

DISSOLVED CONCENTRATION LIMITS OF RADIOACTIVE ELEMENTS

Energy Technology Data Exchange (ETDEWEB)

P. Bernot

2005-07-13

The purpose of this study is to evaluate dissolved concentration limits (also referred to as solubility limits) of elements with radioactive isotopes under probable repository conditions, based on geochemical modeling calculations using geochemical modeling tools, thermodynamic databases, field measurements, and laboratory experiments. The scope of this activity is to predict dissolved concentrations or solubility limits for elements with radioactive isotopes (actinium, americium, carbon, cesium, iodine, lead, neptunium, plutonium, protactinium, radium, strontium, technetium, thorium, and uranium) relevant to calculated dose. Model outputs for uranium, plutonium, neptunium, thorium, americium, and protactinium are provided in the form of tabulated functions with pH and log fCO{sub 2} as independent variables, plus one or more uncertainty terms. The solubility limits for the remaining elements are either in the form of distributions or single values. Even though selection of an appropriate set of radionuclides documented in Radionuclide Screening (BSC 2002 [DIRS 160059]) includes actinium, transport of Ac is not modeled in the total system performance assessment for the license application (TSPA-LA) model because of its extremely short half-life. Actinium dose is calculated in the TSPA-LA by assuming secular equilibrium with {sup 231}Pa (Section 6.10); therefore, Ac is not analyzed in this report. The output data from this report are fundamental inputs for TSPA-LA used to determine the estimated release of these elements from waste packages and the engineered barrier system. Consistent modeling approaches and environmental conditions were used to develop solubility models for the actinides discussed in this report. These models cover broad ranges of environmental conditions so they are applicable to both waste packages and the invert. Uncertainties from thermodynamic data, water chemistry, temperature variation, and activity coefficients have been quantified or

DISSOLVED CONCENTRATION LIMITS OF RADIOACTIVE ELEMENTS

International Nuclear Information System (INIS)

P. Bernot

2005-01-01

The purpose of this study is to evaluate dissolved concentration limits (also referred to as solubility limits) of elements with radioactive isotopes under probable repository conditions, based on geochemical modeling calculations using geochemical modeling tools, thermodynamic databases, field measurements, and laboratory experiments. The scope of this activity is to predict dissolved concentrations or solubility limits for elements with radioactive isotopes (actinium, americium, carbon, cesium, iodine, lead, neptunium, plutonium, protactinium, radium, strontium, technetium, thorium, and uranium) relevant to calculated dose. Model outputs for uranium, plutonium, neptunium, thorium, americium, and protactinium are provided in the form of tabulated functions with pH and log fCO 2 as independent variables, plus one or more uncertainty terms. The solubility limits for the remaining elements are either in the form of distributions or single values. Even though selection of an appropriate set of radionuclides documented in Radionuclide Screening (BSC 2002 [DIRS 160059]) includes actinium, transport of Ac is not modeled in the total system performance assessment for the license application (TSPA-LA) model because of its extremely short half-life. Actinium dose is calculated in the TSPA-LA by assuming secular equilibrium with 231 Pa (Section 6.10); therefore, Ac is not analyzed in this report. The output data from this report are fundamental inputs for TSPA-LA used to determine the estimated release of these elements from waste packages and the engineered barrier system. Consistent modeling approaches and environmental conditions were used to develop solubility models for the actinides discussed in this report. These models cover broad ranges of environmental conditions so they are applicable to both waste packages and the invert. Uncertainties from thermodynamic data, water chemistry, temperature variation, and activity coefficients have been quantified or otherwise

Correlation of Solubility with the Metastable Limit of Nucleation Using Gauge-Cell Monte Carlo Simulations.

Science.gov (United States)

Clark, Michael D; Morris, Kenneth R; Tomassone, Maria Silvina

2017-09-12

We present a novel simulation-based investigation of the nucleation of nanodroplets from solution and from vapor. Nucleation is difficult to measure or model accurately, and predicting when nucleation should occur remains an open problem. Of specific interest is the "metastable limit", the observed concentration at which nucleation occurs spontaneously, which cannot currently be estimated a priori. To investigate the nucleation process, we employ gauge-cell Monte Carlo simulations to target spontaneous nucleation and measure thermodynamic properties of the system at nucleation. Our results reveal a widespread correlation over 5 orders of magnitude of solubilities, in which the metastable limit depends exclusively on solubility and the number density of generated nuclei. This three-way correlation is independent of other parameters, including intermolecular interactions, temperature, molecular structure, system composition, and the structure of the formed nuclei. Our results have great potential to further the prediction of nucleation events using easily measurable solute properties alone and to open new doors for further investigation.

Understanding the behaviour of the actinides under disposal conditions: A comparison between calculated and experimental solubilities

International Nuclear Information System (INIS)

Pryke, D.C.; Rees, J.H.

1986-01-01

The solubilities of plutonium, americium and neptunium measured in simulated near-field waters have compared with those predicted using the simple thermodynamic model NearSol. The dependence of solubility on pH and redox potential is examined in an effort to understand the behaviour of actinides in disposal. The agreement was variable. Differences could be appreciable, in particular for neptunium under oxidizing conditions; conversly, the model successfully predicted the behaviour of neptunium under reducing conditions. Such comparisons pinpointed deficiences in the thermodynamic data base and showed the sensitivity of solubilities to certain experimental parameters such as Eh and the concentration of carbonate ions. A comparison between NearSol and the reaction pathway program PHREEQE gave generally good agreement. NearSol was quicker and easier to use, requiring only limited preselection of participating species; however it did not account for the behaviour of bulk inactive species in solution; like feature will be built into an updated version. (orig.)

Argon solubility in liquid steel

NARCIS (Netherlands)

Boom, R; Dankert, O; Van Veen, A; Kamperman, AA

2000-01-01

Experiments have been performed to establish the solubility of argon in liquid interstitial-free steel. The solubility appears to be lower than 0.1 at ppb, The results are in line with argon solubilities reported in the literature on liquid iron. Semiempirical theories and calculations based on the

Calculating the Solubilities of Drugs and Drug-Like Compounds in Octanol.

Science.gov (United States)

Alantary, Doaa; Yalkowsky, Samuel

2016-09-01

A modification of the Van't Hoff equation is used to predict the solubility of organic compounds in dry octanol. The new equation describes a linear relationship between the logarithm of the solubility of a solute in octanol to its melting temperature. More than 620 experimentally measured octanol solubilities, collected from the literature, are used to validate the equation without using any regression or fitting. The average absolute error of the prediction is 0.66 log units. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Solubility-limited concentrations and aqueous speciation fo U, Pu, Np, Am and Tc: Comparison between results of Bruno and Sellin (1992) and calculations using GEMBOCHS (version R16)

International Nuclear Information System (INIS)

Bruton, C.J.

1995-05-01

Aqueous speciation and solubility-limited concentrations of U, Pu, Np, Am and Tc were calculated with EQ3/6 and version comR16 of the GEMBOCHS data base for comparison to similar calculations made by Bruno and Sellin (1992) for the SKB 91 exercise. Bruno and Sellin utilized data from the older 0288 version of the EQ3/6 data base but substituted their own data sets for U and Pu. Equilibria were computed in representative fresh and saline Finnsjoen-waters under oxidizing and reducing conditions. The comparisons showed that slight discrepancies exist for U because Bruno and Sellin used thermodynamic data from sources that pre-date the NEA data base. This NEA data base is incorporated into GEMBOCHS. Discrepancy also exists for Pu under reducing conditions because of the choice of thermodynamic data for solid Pu(OH) 4 . GEMBOCHS predicts Pu concentrations in solution that are about 1 to 2 orders of magnitude greater than Bruno and Sellin's values. Np concentration in the oxidizing saline water computed with GEMBOCHS is 20 times higher than Bruno and Sellin's value. Under reducing conditions, however, GEMBOCHS predicts an order of magnitude less Np in solution. GEMBOCHS computes Am concentrations in solution about 2--3-times larger than those of Bruno and Sellin. Bruno and Sellin's data base lacks the aqueous species Am(CO 3 ) 2 - although this species occurs only sparingly (< 10 mol%) in the fresh waters. Overall Tc data bases differ significantly because more recent critical compilations of Tc data have been incorporated into GEMBOCHS since Bruno and Sellin's 0288 version. Nonetheless, results for Tc are broadly similar, although GEMBOCHS predicts Tc concentrations about 1.7 times higher than Bruno and Sellin's values for the reducing waters

Fastlim. A fast LHC limit calculator

International Nuclear Information System (INIS)

Papucci, Michele; Zeune, Lisa

2014-02-01

Fastlim is a tool to calculate conservative limits on extensions of the Standard Model from direct LHC searches without performing any Monte Carlo event generation. The program reconstructs the visible cross sections from pre-calculated efficiency tables and cross section tables for simplified event topologies. As a proof of concept of the approach, we have implemented searches relevant for supersymmetric models with R-parity conservation. Fastlim takes the spectrum and coupling information of a given model point and provides, for each signal region of the implemented analyses, the visible cross sections normalised to the corresponding upper limit, reported by the experiments, as well as the exclusion p-value. To demonstrate the utility of the program we study the sensitivity of the recent ATLAS missing energy searches to the parameter space of natural SUSY models. The program structure allows the straight-forward inclusion of external efficiency tables and can be generalised to R-parity violating scenarios and non-SUSY models. This paper serves as a self-contained user guide, and indicates the conventions and approximations used.

Feasibility study of SMART core with soluble boron

International Nuclear Information System (INIS)

Kim, Kang Seog; Lee, Chung Chan; Zee, Sung Quun

2000-11-01

The excess reactivity of SMART core without soluble boron is effectively controlled by 49 CEDM. We suggest another method to control the core excess reactivity using both the checkerboard type of 25 CEDM and soluble boron and perform a feasibility calculation. The soluble boron operation is categorized into the on-line and the off-line mechanisms. The former is to successively control the boron concentration according to the excess reactivity during operation and the latter is to add and change some soluble boron during refueling and repairing. Since the on-line soluble boron control system of SMART is conceptually identical to that of the commercial pressurized water reactor, we did not perform the analysis. Since the soluble boron in the complete off-line system increases the moderator temperature coefficient, the reactivity defect between hot and cold moderator temperature is decreased. However, the decrease of the reactivity is not big to satisfy the core reactivity limits. When using 25 CEDM, the possible mechanism is to control the excess reactivity by both control rod and on-line boron control mechanism between cold and hot zero power and by only control rod at hot full power. We selected the loading pattern satisfying the requirement in the view of nuclear design

Potential for radionuclide immobilization in the EBS/NFE: solubility limiting phases for neptunium, plutonium, and uranium

Energy Technology Data Exchange (ETDEWEB)

Rard, J. A., LLNL

1997-10-01

Retardation and dispersion in the far field of radionuclides released from the engineered barrier system/near field environment (EBS/NFE) may not be sufficient to prevent regulatory limits being exceeded at the accessible environment. Hence, a greater emphasis must be placed on retardation and/or immobilization of radionuclides in the EBS/NFE. The present document represents a survey of radionuclide-bearing solid phases that could potentially form in the EBS/NFE and immobilize radionuclides released from the waste package and significantly reduce the source term. A detailed literature search was undertaken for experimental solubilities of the oxides, hydroxides, and various salts of neptunium, plutonium, and uranium in aqueous solutions as functions of pH, temperature, and the concentrations of added electrolytes. Numerous solubility studies and reviews were identified and copies of most of the articles were acquired. However, this project was only two months in duration, and copies of some the identified solubility studies could not be obtained at short notice. The results of this survey are intended to be used to assess whether a more detailed study of identified low- solubility phase(s) is warranted, and not as a data base suitable for predicting radionuclide solubility. The results of this survey may also prove useful in a preliminary evaluation of the efficacy of incorporating chemical additives to the EBS/NFE that will enhance radionuclide immobilization.

Radiochemical investigations on the solubility of molybdatophosphate in phosphate determination

International Nuclear Information System (INIS)

Noack, S.

1975-01-01

The solubility of various molybdatophosphates was determined under the conditions of a gravimetric phosphate determination by radiochemical means by labelling PO 4 3- with P-32. Starting with various conditions for phosphate determination via the molybdatophosphate of quinoline, 8-hydroxyquinoline, dimorpholino ethane, N,N,N',N'-tetrakis-β-hydroxypropyl ethylene diamine and N,N,N',N'-tetrakis-β-hydroxybutyl ethylene diamine, a general working rule was developed to determine the solubility. Taking the example of quinoline molybdatophosphates, a series of influencing factors - work, concentration and measuring parameters - were investigated in order to be able to limit the reliability region of the gravimetric phosphate determination. Depending on the conditions, the measured solubilities were between 10 -10 and 10 -6 Mol/l, the corresponding degrees of precipitation between 99.0 and 99.9999%. Apparent solubility products were calculated for the different molybdatophosphates using computer programmes especially developed for this purpose. (orig./RB) [de

Matrix model calculations beyond the spherical limit

International Nuclear Information System (INIS)

Ambjoern, J.; Chekhov, L.; Kristjansen, C.F.; Makeenko, Yu.

1993-01-01

We propose an improved iterative scheme for calculating higher genus contributions to the multi-loop (or multi-point) correlators and the partition function of the hermitian one matrix model. We present explicit results up to genus two. We develop a version which gives directly the result in the double scaling limit and present explicit results up to genus four. Using the latter version we prove that the hermitian and the complex matrix model are equivalent in the double scaling limit and that in this limit they are both equivalent to the Kontsevich model. We discuss how our results away from the double scaling limit are related to the structure of moduli space. (orig.)

Determination of calcium salt solubility with changes in pH and P(CO(2)), simulating varying gastrointestinal environments.

Science.gov (United States)

Goss, Sandra L; Lemons, Karen A; Kerstetter, Jane E; Bogner, Robin H

2007-11-01

The amount of calcium available for absorption is dependent, in part, on its sustained solubility in the gastrointestinal (GI) tract. Many calcium salts, which are the calcium sources in supplements and food, have pH-dependent solubility and may have limited availability in the small intestine, the major site of absorption. The equilibrium solubility of four calcium salts (calcium oxalate hydrate, calcium citrate tetrahydrate, calcium phosphate, calcium glycerophosphate) were determined at controlled pH values (7.5, 6.0, 4.5 and solubility of calcium carbonate was also measured at pH 7.5, 6.0 and 4.5 with two CO(2) environments (0.3 and 152 mmHg) above the solution. The precipitation profile of CaCO(3) was calculated using in-vivo data for bicarbonate and pH from literature and equilibrium calculations. As pH increased, the solubility of each calcium salt increased. However, in distilled water each salt produced a different pH, affecting its solubility value. Although calcium citrate does have a higher solubility than CaCO(3) in water, there is little difference when the pH is controlled at pH 7.5. The partial pressure of CO(2) also played a role in calcium carbonate solubility, depressing the solubility at pH 7.5. The calculations of soluble calcium resulted in profiles of available calcium, which agreed with previously published in-vivo data on absorbed calcium. The experimental data illustrate the impact of pH and CO(2) on the solubility of many calcium salts in the presence of bicarbonate secretions in the intestine. Calculated profiles using in-vivo calcium and bicarbonate concentrations demonstrate that large calcium doses may not further increase intestinal calcium absorption once the calcium carbonate solubility product has been reached.

Physico-chemical characterization antituberculosis thioacetazone: Vapor pressure, solubility and lipophilicity

International Nuclear Information System (INIS)

Sharapova, Angelica; Ol'khovich, Marina; Blokhina, Svetlana; Perlovich, German

2017-01-01

Highlights: • Vapor pressures of antituberculosis thioacetazone were determined by transpiration method. • Solubilities of the TAZ in four modeling solvents were measured at different temperatures. • Temperature dependence of octanol/buffer pH 7.4 partition coefficients was obtained. • Thermodynamics parameters of solubility, sublimation, solvation and transfer were calculated. - Abstract: Vapor pressure of thioacetazone (TAZ) has been determined in the temperature range of 404.15–429.15 K by the transpiration method. The obtained data were used to calculate the standard molar enthalpy of sublimation that was found to be 164.1 kJ/mol at T = 298.15 K. The drug solubility was measured at seven temperatures from 288.15 to 318.15 K in modeling solvents: octanol, hexane and aqueous buffers pH 2.0 and 7.4 by the saturation shake-flask method by using spectrophotometric analysis. It has been found that TAZ has poor solubility in hexane and buffer solutions and limited solubility in octanol. The experimental data were well correlated by van’t Hoff and modified Apelblat equations. A temperature dependence of TAZ partition coefficient in the octanol/buffer pH 7.4 system has been derived. The partition coefficient value in this system (logP = 1.82) refers to the optimal interval for oral absorption drugs. The thermodynamic parameters of sublimation, solubility, solvation and transfer have been determined based on experimental data. The dominant effect of enthalpy and entropy contributions to the Gibbs energy of the investigated processes has been revealed.

Solubility of Carbon in Nanocrystalline -Iron

OpenAIRE

Alexander Kirchner; Bernd Kieback

2012-01-01

A thermodynamic model for nanocrystalline interstitial alloys is presented. The equilibrium solid solubility of carbon in -iron is calculated for given grain size. Inside the strained nanograins local variation of the carbon content is predicted. Due to the nonlinear relation between strain and solubility, the averaged solubility in the grain interior increases with decreasing grain size. The majority of the global solubility enhancement is due to grain boundary enrichment however. Therefor...

A thermodynamic data base for Tc to calculate equilibrium solubilities at temperatures up to 300 deg C

International Nuclear Information System (INIS)

Puigdomenech, I.; Bruno, J.

1995-04-01

Thermodynamic data has been selected for solids and aqueous species of technetium. Equilibrium constants have been calculated in the temperature range 0 to 300 deg C at a pressure of 1 bar for T r Cdeg pm values for mononuclear hydrolysis reactions. The formation constants for chloro complexes of Tc(V) and Tc(IV), whose existence is well established, have been estimated. The majority of entropy and heat capacity values in the data base have also been estimated, and therefore temperature extrapolations are largely based on estimations. The uncertainties derived from these calculations are described. Using the data base developed in this work, technetium solubilities have been calculated as a function of temperature for different chemical conditions. The implications for the mobility of Tc under nuclear repository conditions are discussed. 70 refs

The Hildebrand solubility parameters of ionic liquids-part 2.

Science.gov (United States)

Marciniak, Andrzej

2011-01-01

The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods.

Calculation of Wind Power Limit adjusting the Continuation Power Flow

International Nuclear Information System (INIS)

Santos Fuentefria, Ariel; Castro Fernández, Miguel; Martínez García, Antonio

2012-01-01

The wind power insertion in the power system is an important issue and can create some instability problems in voltage and system frequency due to stochastic origin of wind. Know the Wind Power Limit is a very important matter. Existing in bibliography a few methods for calculation of wind power limit. The calculation is based in static constrains, dynamic constraints or both. In this paper is developed a method for the calculation of wind power limit using some adjust in the continuation power flow, and having into account the static constrains. The method is complemented with Minimal Power Production Criterion. The method is proved in the Isla de la Juventud Electric System. The software used in the simulations was the Power System Analysis Toolbox (PSAT). (author)

The Hildebrand Solubility Parameters of Ionic Liquids—Part 2

Science.gov (United States)

Marciniak, Andrzej

2011-01-01

The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods. PMID:21747694

The Hildebrand Solubility Parameters of Ionic Liquids—Part 2

Directory of Open Access Journals (Sweden)

Andrzej Marciniak

2011-06-01

Full Text Available The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods.

Computer Programs for Uncertainty Analysis of Solubility Calculations: Windows Version and Other Updates of the SENVAR and UNCCON. Program Description and Handling Instructions

International Nuclear Information System (INIS)

Ekberg, Christian; Oedegaard Jensen, Arvid

2004-04-01

Uncertainty and sensitivity analysis is becoming more and more important for testing the reliability of computer predictions. Solubility estimations play important roles for, e.g. underground repositories for nuclear waste, other hazardous materials as well as simple dissolution problems in general or industrial chemistry applications. The calculated solubility of a solid phase is dependent on several input data, e.g. the stability constants for the complexes formed in the solution, the enthalpies of reaction for the formation of these complexes and also the content of other elements in the water used for the dissolution. These input data are determined with more or less accuracy and thus the results of the calculations are uncertain. For the purpose of investigating the effects of these uncertainties several computer programs were developed in the 1990s, e.g. SENVAR, MINVAR and UNCCON. Of these SENVAR and UNCCON now exist as windows programs based on a newer speciation code. In this report we have given an explanation of how the codes work and also given some test cases as handling instructions. The results are naturally similar to the previous ones but the advantages are easier handling and more stable solubility calculations. With these improvements the programs presented here will be more publically accessible

Assessment of the solubility of thorium and uranium from black sand of Camargue in both simulated lung and gut fluids for dose calculation after internal exposure

Energy Technology Data Exchange (ETDEWEB)

Frelon, S.; Chazel, V.; Tourlonias, E.; Paquet, F. [IRSN/ DRPH/ SRBE, LRTOX, BP 166, 26702 Pierrelatte Cedex (France); Blanchardon, E. [IRSN/ DRPH/ SDI, LEDI, BP 17, 92262 Fontenay Aux Roses Cedex (France); Bouisset, P. [IRSN/ DEI/ STEME, LMRE, Bois des rames, 91400 Orsay (France); Pourcelot, L. [IRSN/ DEI/ SESURE, LERCM, BP3, 13 115 St Paul lez Durance Cedex (France)

2006-07-01

In the south of France, some beaches of Camargue present a high rate of natural radioactivity due to thorium and uranium from zircon and apatite heavy minerals present in the so-called black sand. These radionuclides may lead to internal exposure consecutive to inhalation or ingestion of this sand. The accurate assessment of radiological risk after internal exposure of public frequenting these beaches requires some information on the human bioavailability of U and Th from the sand. Both routes of intake were studied in this work and the consecutive dose delivered was calculated under two different scenarios for each type of exposure. As far as inhalation is concerned, the first important conclusion is that the inhalable fraction, i.e. particles with aerodynamic diameters below 50 {mu}m, was tiny (0.002%) in this sample of sand. Moreover in vitro assays of solubility were performed for this fraction and showed that U and Th as well as their progeny presented moderate solubility. Then effective doses under several scenarios were calculated and seem to demonstrate a very poor risk of exposure after inhalation. Indeed, a dose of 1 mSv would be received by a babies after inhalation of about 40 Kg of sand, that is impossible, whereas a more realistic scenario of chronic exposure only reached 31 {mu} Sv. In case of ingestion, the solubility of Th and U in the gastrointestinal fluids was found to be very low with a maximum solubility of 0.5% of the initial mass of radioelement in the sample of sand. Then the worst hypothesis studied yields an effective dose of 0.018 mSv./(g-swallowed sand) that is roughly 50 times less than the legal annual dose limit for members of the public. as a conclusion, the possible internal dose after exposure by inhalation or ingestion of black sand of Camargue seems to be very low under the conditions of this study. (N.C.)

Assessment of the solubility of thorium and uranium from black sand of Camargue in both simulated lung and gut fluids for dose calculation after internal exposure

International Nuclear Information System (INIS)

Frelon, S.; Chazel, V.; Tourlonias, E.; Paquet, F.; Blanchardon, E.; Bouisset, P.; Pourcelot, L.

2006-01-01

In the south of France, some beaches of Camargue present a high rate of natural radioactivity due to thorium and uranium from zircon and apatite heavy minerals present in the so-called black sand. These radionuclides may lead to internal exposure consecutive to inhalation or ingestion of this sand. The accurate assessment of radiological risk after internal exposure of public frequenting these beaches requires some information on the human bioavailability of U and Th from the sand. Both routes of intake were studied in this work and the consecutive dose delivered was calculated under two different scenarios for each type of exposure. As far as inhalation is concerned, the first important conclusion is that the inhalable fraction, i.e. particles with aerodynamic diameters below 50 μm, was tiny (0.002%) in this sample of sand. Moreover in vitro assays of solubility were performed for this fraction and showed that U and Th as well as their progeny presented moderate solubility. Then effective doses under several scenarios were calculated and seem to demonstrate a very poor risk of exposure after inhalation. Indeed, a dose of 1 mSv would be received by a babies after inhalation of about 40 Kg of sand, that is impossible, whereas a more realistic scenario of chronic exposure only reached 31 μ Sv. In case of ingestion, the solubility of Th and U in the gastrointestinal fluids was found to be very low with a maximum solubility of 0.5% of the initial mass of radioelement in the sample of sand. Then the worst hypothesis studied yields an effective dose of 0.018 mSv./(g-swallowed sand) that is roughly 50 times less than the legal annual dose limit for members of the public. as a conclusion, the possible internal dose after exposure by inhalation or ingestion of black sand of Camargue seems to be very low under the conditions of this study. (N.C.)

Sibutramine characterization and solubility, a theoretical study

Science.gov (United States)

Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

2013-04-01

Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

The calculation of annual limits of intake for plutonium-239 in man using a bone model which allows for plutonium burial and recycling

International Nuclear Information System (INIS)

Priest, N.D.; Hunt, B.W.

1979-01-01

Values of the annual limit intake (ALI) for plutonium-239 in man have been calculated using committed dose equivalent limits as recommended by ICRP in Publication 26. The calculations were made using a multicompartment bone model which allows for plutonium burial and recycling in the skeleton. In one skeletal compartment, the growing surfaces of cortical bone, it is assumed that plutonium deposits are retained and are not subject to resorption or recycling. In the trabecular bone compartment plutonium is taken to be resorbed with either subsequent redeposition onto bone surfaces or retention in the bone marrow. ALIs for plutonium-239 have been calculated assuming a range of rates of bone accretion (0 to 32 μm yr -1 ), different amounts of plutonium retained in the marrow (0 to 60%) and a 20%, 45% or 70% deposition of plutonium in the skeleton from the blood. The calculations made using this bone model suggest that 750 Bq (20 nCi) is an appropriate ALI for the inhalation of class W and class Y plutonium compounds and that 830 kBq and 5 MBq (23 μCi and 136 μCi) are the appropriate ALIs for the ingestion of soluble and insoluble forms of plutonium respectively. (author)

The calculation of annual limits of intake for plutonium-239 in man using a bone model which allows for plutonium burial and recycling.

Science.gov (United States)

Priest, N D; Hunt, B W

1979-05-01

Values of the annual limit of intake (ALI) for plutonium-239 in man have been calculated using committed dose equivalent limits as recommended by ICRP in Publication 26. The calculations were made using a multicompartment bone model which allows for plutonium burial and recycling in the skeleton. In one skeletal compartment, the growing surfaces of cortical bone, it is assumed that plutonium deposits are retained and are not subject to resorption or recycling. In the trabecular bone compartment plutonium is taken to be resorbed with either subsequent redeposition onto bone surfaces or retention in the bone marrow. ALIs for plutonium-239 have been calculated assuming a range of rates of bone accretion (0-32 micron yr-1), different amounts of plutonium retained in the marrow (0-60%) and a 20%, 45% or 70% deposition of plutonium in the skeleton from the blood. The calculations made using this bone model suggest that 750 Bq (20 nCi) is an appropriate ALI for the inhalation of class W and class Y plutonium compounds and that 830 kBq and 5 MBq (23 muCi and 136 muCi) are the appropriate ALIs for the ingestion of soluble and insoluble forms of plutonium respectively.

Solubility of hydrogen in water in a broad temperature and pressure range

International Nuclear Information System (INIS)

Baranenko, V.I.; Kirov, V.S.

1989-01-01

In the coolant of water-water reactors, as a result of radiolytic decomposition of water and chemical additives (hydrazine and ammonia) and saturation of the make-up water of the first loop with free hydrogen in order to suppress radiolysis, 30-60 ml/kg of hydrogen is present in normal conditions. On being released from the water, it is free to accumulate in micropores of the metals, resulting in hydrogen embrittlement; gas accumulates in stagnant zones, with deterioration in heat transfer in the first loop and corresponding difficulty in the use of the reactor and the whole reactor loop. To determine the amount of free hydrogen and hydrogen dissolved in water in different elements of the first loop, it is necessary to know the limiting solubility of hydrogen in water at different temperatures and pressures, and also to have the corresponding theoretical dependences. The experimental data on the solubility of hydrogen in water are nonsystematic and do not cover the parameter ranges of modern nuclear power plants (P = 10-30 MPa, T = 260-370C). Therefore, the aim of the present work is to establish a well-founded method of calculating the limiting solubility of hydrogen in water and, on this basis, to compile tables of the limiting solubility of hydrogen in water at pressures 0.1-50 MPa and temperatures 0-370C

Project-90 Near-field calculations using CALIBRE

International Nuclear Information System (INIS)

Worgan, K.; Robinson, P.

1992-02-01

A comprehensive set of near-field calculations for the Swedish Nuclear Power Inspectorates Project-90 safety assessment has been performed using the CALIBRE model. In the majority of cases considered the redox front migrates through the bentonite buffer and into the rock, where it becomes effectively immobilised. The fracture remains in a reducing state, which means that for solubility-limited nuclides, the concentration at the bentonite/fracture interface can never be greater than the reducing solubility limit. The calculations also show that significant retardation occurs for nuclides which are even moderately sorbed. The effect is less pronounced in the wider fracture and high flow cases, as the opportunity for diffusion from the fracture to the rock matrix is reduced. In contrast, the release from the near-field of poorly-sorbed nuclides which are not solubility limited is governed by the release rate from the fuel, the diffusive mass transfer resistance of the buffer, rock matrix and fracture, the initial inventories and the nuclide half-lives. In the reference case, the maximum dose potential of nuclides emerging from the near-field occur for I-129 and was 3.2 x 10 -7 Sv per canister-year, assuming the flux to be discharged directly into the wall receptor biosphere. The parameters which have the most impact on the reference base results are high flow, wide aperture and poor chemistry (i.e. high solubility limits and low sorption distribution coefficients). The effects of combining extreme values of parameters does not give results which are in proportion to their effect when applied in isolation. In the worst case variant (early canister failure high flow, wide aperture and poor chemistry) the maximum dose potential is 1.0 x 10 -4 Sv per canister-year, compared with 8.9 x 10 -6 Sv in the high flow case, 4.5 x 10 -7 in the wide aperture case, 2.3 x 10 -6 in the poor chemistry case and 3.9 x 10 -6 in the early failure, wide aperture and high flow case. (au)

Prediction of the solubility in lipidic solvent mixture: Investigation of the modeling approach and thermodynamic analysis of solubility.

Science.gov (United States)

Patel, Shruti V; Patel, Sarsvatkumar

2015-09-18

Self-micro emulsifying drug delivery system (SMEDDS) is one of the methods to improve solubility and bioavailability of poorly soluble drug(s). The knowledge of the solubility of pharmaceuticals in pure lipidic solvents and solvent mixtures is crucial for designing the SMEDDS of poorly soluble drug substances. Since, experiments are very time consuming, a model, which allows for solubility predictions in solvent mixtures based on less experimental data is desirable for efficiency. Solvents employed were Labrafil® M1944CS and Labrasol® as lipidic solvents; Capryol-90®, Capryol-PGMC® and Tween®-80 as surfactants; Transcutol® and PEG-400 as co-solvents. Solubilities of both drugs were determined in single solvent systems at temperature (T) range of 283-333K. In present study, we investigated the applicability of the thermodynamic model to understand the solubility behavior of drugs in the lipiodic solvents. By using the Van't Hoff and general solubility theory, the thermodynamic functions like Gibbs free energy, enthalpy and entropy of solution, mixing and solvation for drug in single and mixed solvents were understood. The thermodynamic parameters were understood in the framework of drug-solvent interaction based on their chemical similarity and dissimilarity. Clotrimazole and Fluconazole were used as active ingredients whose solubility was measured in single solvent as a function of temperature and the data obtained were used to derive mathematical models which can predict solubility in multi-component solvent mixtures. Model dependent parameters for each drug were calculated at each temperature. The experimental solubility data of solute in mixed solvent system were measured experimentally and further correlated with the calculates values obtained from exponent model and log-linear model of Yalkowsky. The good correlation was observed between experimental solubility and predicted solubility. Copyright © 2015 Elsevier B.V. All rights reserved.

Calculation of axial hydrogen redistribution on the spent fuels during interim dry storage

International Nuclear Information System (INIS)

Sasahara, Akihiro; Matsumura, Tetsuo

2006-01-01

One of the phenomena that will affect fuel integrity during a spent fuel dry storage is a hydrogen axial migration in cladding. If there is a hydrogen pickup in cladding in reactor operation, hydrogen will move from hotter to colder cladding region in the axial direction under fuel temperature gradient during dry storage. Then hydrogen beyond solubility limit in colder region will be precipitated as hydride, and consequently hydride embrittlement may take place in the cladding. In this study, hydrogen redistribution experiments were carried out to obtain the data related to hydrogen axial migration by using actually twenty years dry (air) stored spent PWR-UO 2 fuel rods of which burn-ups were 31 and 58 MWd/kg HM. From the hydrogen redistribution experiments, the heat of transport of hydrogen of zircaloy-4 cladding from twenty years dry stored spent PWR-UO 2 fuel rods were from 10.1 to 18.6 kcal/mol and they were significantly larger than that of unirradiated zircaloy-4 cladding. This means that hydrogen in irradiated cladding can move easier than that in unirradiated cladding. In the hydrogen redistribution experiments, hydrogen diffusion coefficients and solubility limit were also obtained. There are few differences in the diffusion coefficients and solubility limits between the irradiated cladding and unirradiated cladding. The hydrogen redistribution in the cladding after dry storage for forty years was evaluated by one-dimensional diffusion calculation using the measured values. The maximum values as the heat of transports, diffusion coefficients and solubility limits of the irradiated cladding and various spent fuel temperature profiles reported were used in the calculation. The axial hydrogen migration was not significant after dry storage for forty years in helium atmosphere and the maximum values as the heat of transports, diffusion coefficients and solubility limits of the unirradiated cladding gave conservative evaluation for hydrogen redistribution

Research on solubility characteristics of gaseous methyl iodide

International Nuclear Information System (INIS)

Zhou Yanmin; Sun Zhongning; Gu Haifeng; Wang Junlong

2014-01-01

With the deionized water as the absorbent, the solubility characteristics of the gaseous methyl iodide were studied under different temperature and pressure conditions, using a dynamic measuring method. The results show that within the range of experiment parameters, namely temperature is below 80℃ and pressure is lower than 0.3 MPa, the physical dissolution process of gaseous methyl iodide in water obeys Henry's law. The solubility coefficient under different temperature and pressure conditions was calculated based on the measurement results. Further research indicates that at atmospheric pressure, the solubility coefficient of methyl iodide in water decreases exponentially with the increase of temperature. While the pressure changes from 0.1 MPa to 0.3 MPa with equal interval, the solubility coefficient also increases linearly. The variation of the solubility coefficient with temperature under different pressure conditions all decreases exponentially. An equation is given to calculate the solubility coefficient of methyl iodide under different pressure and temperature conditions. (authors)

NEARSOL, Aqueous Speciation and Solubility of Actinides for Waste Disposal

International Nuclear Information System (INIS)

Leach, S.J.; Pryke, D.C.

1989-01-01

A - Description of program or function: NEARSOL models the aqueous speciation and solubility of actinides under near-field conditions for disposal using a simple thermodynamic approach. B - Method of solution: The program draws information from a thermodynamic data base consisting of solubility products and complex formation constants for all known species, and standard electrode potentials, at 25 C, corrected for ionic strength effects. By minimising the free energy of the system through a series of iterations, a precipitating solid phase is predicted which limits the solubility, and the concentration of the main aqueous species are calculated as a function of pH. Initially the program evaluates only hydroxide and carbonate species, but the effect of sulphate, phosphate and fluoride anions can also be included. The program is simple to use, requiring inputs of: 1. Actinide(s); 2. pH range; 3. Ionic strength; 4. Redox conditions; 5. Ligand concentrations. Functions are included to calculate the distribution of the protonated and un-protonated forms of carbonate and phosphate and the value of Eh as a function of pH under disposal conditions as required. The program can further evaluate the role of free calcium ions. C - Restrictions on the complexity of the problem: None

The solubilities and solubility products of zirconium hydroxide and oxide after aging at 278, 313, and 333 K

Energy Technology Data Exchange (ETDEWEB)

Kobayashi, Taishi; Uemura, Takuya; Sasaki, Takayuki; Takagi, Ikuji [Kyoto Univ. (Japan). Dept. of Nuclear Engineering; Moriyama, Hirotake [Kyoto Univ. (Japan). Research Reactor Inst.

2016-07-01

The solubilities of zirconium hydroxide and oxide after aging at 278, 313, and 333 K were measured at 278, 298, 313, and 333 K in the pH{sub c} range of 0.3-7 in a 0.5 M ionic strength solution of NaClO{sub 4} and HClO{sub 4}. Size distributions of the colloidal species were investigated by ultrafiltration using membranes with different pore sizes, and the solid phases were examined by X-ray diffraction. The apparent solubility of zirconium amorphous hydroxide (Zr(OH){sub 4}(am)), prepared by the oversaturation method, decreased with increasing aging temperature (T{sub a}), and the size distributions obtained after aging at elevated temperatures indicated the growth of the colloidal species. We, therefore, suggested that agglomeration of the colloidal species and dehydration and crystallization of Zr(OH){sub 4}(am) as the solubility-limiting solid phase occurred over the course of aging at elevated temperatures. For sample solutions of the crystalline oxide (ZrO{sub 2}(cr)), the aging temperature had no significant effect on the solubility, but the solubility data at lower temperatures were found to be slightly higher than those at higher temperatures, implying a small fraction of the amorphous components. In the analysis of different solid phases (Zr(OH){sub 4}(s,T{sub a}), T{sub a} = 278, 313, and 333 K) depending on the aging temperatures, the solubility products (K{sub sp}, T{sub a}) were determined at different measurement temperatures, and the enthalpy change (Δ{sub r}H {sup circle}) for Zr{sup 4+} 4OH{sup -} <=> Zr(OH){sub 4}(s,T{sub a}) was calculated using the van't Hoff equation. The solid-phase-transformation process at elevated temperatures was also analyzed based on the obtained K{sub sp}, T{sub a} and Δ{sub r}H {sup circle} values.

Extrapolation procedures for calculating high-temperature gibbs free energies of aqueous electrolytes

International Nuclear Information System (INIS)

Tremaine, P.R.

1979-01-01

Methods for calculating high-temprature Gibbs free energies of mononuclear cations and anions from room-temperature data are reviewed. Emphasis is given to species required for oxide solubility calculations relevant to mass transport situations in the nuclear industry. Free energies predicted by each method are compared to selected values calculated from recently reported solubility studies and other literature data. Values for monatomic ions estimated using the assumption anti C 0 p(T) = anti C 0 p(298) agree best with experiment to 423 K. From 423 K to 523 K, free energies from an electrostatic model for ion hydration are more accurate. Extrapolations for hydrolyzed species are limited by a lack of room-temperature entropy data and expressions for estimating these entropies are discussed. (orig.) [de

A framework for API solubility modelling

DEFF Research Database (Denmark)

Conte, Elisa; Gani, Rafiqul; Crafts, Peter

. In addition, most of the models are not predictive and requires experimental data for the calculation of the needed parameters. This work aims at developing an efficient framework for the solubility modelling of Active Pharmaceutical Ingredients (API) in water and organic solvents. With this framework......-SAFT) are used for solubility calculations when the needed interaction parameters or experimental data are available. The CI-UNIFAC is instead used when the previous models lack interaction parameters or when solubility data are not available. A new GC+ model for APIs solvent selection based...... on the hydrophobicity, hydrophilicity and polarity information of the API and solvent is also developed, for performing fast solvent selection and screening. Eventually, all the previous developments are integrated in a framework for their efficient and integrated use. Two case studies are presented: the first...

Poly(glycolide multi-arm star polymers: Improved solubility via limited arm length

Directory of Open Access Journals (Sweden)

Florian K. Wolf

2010-06-01

Full Text Available Due to the low solubility of poly(glycolic acid (PGA, its use is generally limited to the synthesis of random copolyesters with other hydroxy acids, such as lactic acid, or to applications that permit direct processing from the polymer melt. Insolubility is generally observed for PGA when the degree of polymerization exceeds 20. Here we present a strategy that allows the preparation of PGA-based multi-arm structures which significantly exceed the molecular weight of processable oligomeric linear PGA (<1000 g/mol. This was achieved by the use of a multifunctional hyperbranched polyglycerol (PG macroinitiator and the tin(II-2-ethylhexanoate catalyzed ring-opening polymerization of glycolide in the melt. With this strategy it is possible to combine high molecular weight with good molecular weight control (up to 16,000 g/mol, PDI = 1.4–1.7, resulting in PGA multi-arm star block copolymers containing more than 90 wt % GA. The successful linkage of PGA arms and PG core via this core first/grafting from strategy was confirmed by detailed NMR and SEC characterization. Various PG/glycolide ratios were employed to vary the length of the PGA arms. Besides fluorinated solvents, the materials were soluble in DMF and DMSO up to an average arm length of 12 glycolic acid units. Reduction in the Tg and the melting temperature compared to the homopolymer PGA should lead to simplified processing conditions. The findings contribute to broadening the range of biomedical applications of PGA.

Project Opalinus Clay: Radionuclide Concentration Limits in the Cementitious Near-Field of an ILW Repository

International Nuclear Information System (INIS)

Berner, U.

2003-05-01

The disposal feasibility study currently performed by Nagra includes a succession of quantitative models, aiming at describing the fate of radionuclides potentially escaping from the repository system. In this chain of models the present report provides the so called 'solubility limits' (maximum expected concentrations) for safety relevant radionuclides from ILW wastes, disposed of in a chemically reducing, cementitious environment. From a chemical point of view, the pore waters of hydrated cement matrices provide an exceptional environment. Compared with usual ground waters exhibiting pH-values of around 8, cement pore waters are strongly alkaline with pH-values from 12.5 to 13.5 and contain nearly no carbonate and only little sulfate. Oxides and hydroxides mainly determine solubility and speciation of the elements. Solubility and speciation calculations in cementitious pore waters were performed using the very recently updated Nagra/PSI Chemical Thermodynamic Data Base (TDB) for the majority of the 36 elements addressed as potentially relevant. Wherever possible, maximum concentrations compiled in this report were based on geochemical calculations. In order to ensure full traceability, all thermodynamic data not included in the TDB are explicitly specified in the document. For similar reasons the compilation of results (Table 1) clearly distinguishes between calculated and recommended items. The heading 'CALCULATED' lists maximum concentrations based on data fully documented in the TDB; results under the heading 'RECOMMENDED' include data from other sources. The pH sensitivity of the results was examined by performing calculations at pH 13.4, in accordance with the pH of non-altered cement pore water. Solubility increases predominantly for elements that tend to form anionic hydroxide complexes (Sn, Pd, Zr, Ni, Eu, Cd, Mo, Co). Oxidizing conditions around +350 mV might be expected in the environment of nitrate-containing wastes. In this case, significant

Project Opalinus Clay: Radionuclide Concentration Limits in the Cementitious Near-Field of an ILW Repository

Energy Technology Data Exchange (ETDEWEB)

Berner, U

2003-05-01

The disposal feasibility study currently performed by Nagra includes a succession of quantitative models, aiming at describing the fate of radionuclides potentially escaping from the repository system. In this chain of models the present report provides the so called 'solubility limits' (maximum expected concentrations) for safety relevant radionuclides from ILW wastes, disposed of in a chemically reducing, cementitious environment. From a chemical point of view, the pore waters of hydrated cement matrices provide an exceptional environment. Compared with usual ground waters exhibiting pH-values of around 8, cement pore waters are strongly alkaline with pH-values from 12.5 to 13.5 and contain nearly no carbonate and only little sulfate. Oxides and hydroxides mainly determine solubility and speciation of the elements. Solubility and speciation calculations in cementitious pore waters were performed using the very recently updated Nagra/PSI Chemical Thermodynamic Data Base (TDB) for the majority of the 36 elements addressed as potentially relevant. Wherever possible, maximum concentrations compiled in this report were based on geochemical calculations. In order to ensure full traceability, all thermodynamic data not included in the TDB are explicitly specified in the document. For similar reasons the compilation of results (Table 1) clearly distinguishes between calculated and recommended items. The heading 'CALCULATED' lists maximum concentrations based on data fully documented in the TDB; results under the heading 'RECOMMENDED' include data from other sources. The pH sensitivity of the results was examined by performing calculations at pH 13.4, in accordance with the pH of non-altered cement pore water. Solubility increases predominantly for elements that tend to form anionic hydroxide complexes (Sn, Pd, Zr, Ni, Eu, Cd, Mo, Co). Oxidizing conditions around +350 mV might be expected in the environment of nitrate-containing wastes. In

Solubility of cefoxitin acid in different solvent systems

International Nuclear Information System (INIS)

Yuan, Fuhong; Wang, Yongli; Xiao, Liping; Huang, Qiaoyin; Xu, Jinchao; Jiang, Chen; Hao, Hongxun

2016-01-01

Highlights: • The solubility of cefoxitin acid in different solvent systems was measured. • Three models were used to correlate the solubility data. • The dissolution enthalpy of the dissolution process was calculated. - Abstract: Cefoxitin acid is one kind of important pharmaceutical intermediate. Its solubility is crucial for designing and optimizing the crystallization processes. In this work, the solubility of cefoxitin acid in organic solvents (methanol, acetonitrile, ethanol, isopropanol, n-propanol and ethyl acetate), water and water-methanol mixtures was measured spectrophotometrically using a shake-flask method within the temperature range 278.15–303.15 K. PXRD data and the Karl Fischer method were used to verify the crystal form stability of cefoxitin acid in the solubility measuring process. The melting points, the enthalpy and entropy of fusion were estimated. Results showed that the solubility of cefoxitin acid increases with the increasing temperature in all tested solvents in this work, and the solubility of cefoxitin acid increases with the increasing methanol concentration in water-methanol mixtures. The experimental solubility values were well correlated using the modified Apelblat equation, NRTL model and CNIBS/R-K model. An equation proposed by Williamson was adopted to calculate the molar enthalpy during the dissolution process.

Effect of cyclodextrin complexation on the aqueous solubility and solubility/dose ratio of praziquantel.

Science.gov (United States)

Maragos, Stratos; Archontaki, Helen; Macheras, Panos; Valsami, Georgia

2009-01-01

Praziquantel (PZQ), the primary drug of choice in the treatment of schistosomiasis, is a highly lipophilic drug that possesses high permeability and low aqueous solubility and is, therefore, classified as a Class II drug according to the Biopharmaceutics Classification System (BCS). In this work, beta-cyclodextrin (beta-CD) and hydroxypropyl-beta-cyclodextrin (HP-beta-CD) were used in order to determine whether increasing the aqueous solubility of a drug by complexation with CDs, a BCS-Class II compound like PZQ could behave as BCS-Class I (highly soluble/highly permeable) drug. Phase solubility and the kneading and lyophilization techniques were used for inclusion complex preparation; solubility was determined by UV spectroscopy. The ability of the water soluble polymer polyvinylpyrolidone (PVP) to increase the complexation and solubilization efficiency of beta-CD and HP-beta-CD for PZQ was examined. Results showed significant improvement of PZQ solubility in the presence of both cyclodextrins but no additional effect in the presence of PVP. The solubility/dose ratios values of PZQ-cyclodextrin complexes calculated considering the low (150 mg) and the high dose (600 mg) of PZQ, used in practice, indicate that PZQ complexation with CDs may result in drug dosage forms that would behave as a BCS-Class I depending on the administered dose.

Determination and assessment of the concentration limits to be used in SR-Can. Supplement to TR-06-32

International Nuclear Information System (INIS)

Grive, Mireia; Domenech, Cristina; Montoya, Vanessa; Garcia, David; Duro, Lara

2010-09-01

This document complements and updates the report TR-06-32, Determination and assessment of the concentration limits to be used in SR-Can, in which the solubility limits of different radionuclides in the near field system and under the different scenarios selected by SKB were assessed. Since 2006, several important changes in different fields affecting solubility assessment calculations have been reported. These changes basically concern some of the thermodynamic data used in the calculations and the groundwater compositions for scenarios of interest defined by SKB. In this document we update the thermodynamic data corresponding to Ni, Zr, Th and U and we describe the thermodynamic database selected for Pb. This document also reports the update of the assessment of the concentration limits to be used in SR-Can, which has been done considering the recent thermodynamic database updates and the new groundwater compositions of interest supplied by SKB. Finally, we also present the Simple Functions spreadsheet tool, born from the need of having a confident and easy-to-handle tool to calculate solubility limits of some radionuclides under determined conditions in an agile and relatively fast manner

Determination and assessment of the concentration limits to be used in SR-Can. Supplement to TR-06-32

Energy Technology Data Exchange (ETDEWEB)

Grive, Mireia; Domenech, Cristina; Montoya, Vanessa; Garcia, David; Duro, Lara

2010-09-15

This document complements and updates the report TR-06-32, Determination and assessment of the concentration limits to be used in SR-Can, in which the solubility limits of different radionuclides in the near field system and under the different scenarios selected by SKB were assessed. Since 2006, several important changes in different fields affecting solubility assessment calculations have been reported. These changes basically concern some of the thermodynamic data used in the calculations and the groundwater compositions for scenarios of interest defined by SKB. In this document we update the thermodynamic data corresponding to Ni, Zr, Th and U and we describe the thermodynamic database selected for Pb. This document also reports the update of the assessment of the concentration limits to be used in SR-Can, which has been done considering the recent thermodynamic database updates and the new groundwater compositions of interest supplied by SKB. Finally, we also present the Simple Functions spreadsheet tool, born from the need of having a confident and easy-to-handle tool to calculate solubility limits of some radionuclides under determined conditions in an agile and relatively fast manner

The Kinetics of Fission Products Release from Microfuel Taking into Account the Trapped Fraction and Limited Solubility Effects

International Nuclear Information System (INIS)

Ivanov, A.S.; Rusinkevich, A.A.

2014-01-01

In this paper the effect of the oxygen getter on fission products release from the coated particle was studied by the “FP Kinetics” code. Trapped fraction and limited solubility effects taken into consideration. It was shown that these effects have a significant impact on the concentration profile and integral release of fission products. (author)

Carcinogenicity assessment of water-soluble nickel compounds.

Science.gov (United States)

Goodman, Julie E; Prueitt, Robyn L; Dodge, David G; Thakali, Sagar

2009-01-01

IARC is reassessing the human carcinogenicity of nickel compounds in 2009. To address the inconsistencies among results from studies of water-soluble nickel compounds, we conducted a weight-of-evidence analysis of the relevant epidemiological, toxicological, and carcinogenic mode-of-action data. We found the epidemiological evidence to be limited, in that some, but not all, data suggest that exposure to soluble nickel compounds leads to increased cancer risk in the presence of certain forms of insoluble nickel. Although there is no evidence that soluble nickel acts as a complete carcinogen in animals, there is limited evidence that suggests it may act as a tumor promoter. The mode-of-action data suggest that soluble nickel compounds will not be able to cause genotoxic effects in vivo because they cannot deliver sufficient nickel ions to nuclear sites of target cells. Although the mode-of-action data suggest several possible non-genotoxic effects of the nickel ion, it is unclear whether soluble nickel compounds can elicit these effects in vivo or whether these effects, if elicited, would result in tumor promotion. The mode-of-action data equally support soluble nickel as a promoter or as not being a causal factor in carcinogenesis at all. The weight of evidence does not indicate that soluble nickel compounds are complete carcinogens, and there is only limited evidence that they could act as tumor promoters.

Thermodynamic approach to improving solubility prediction of co-crystals in comparison with individual poorly soluble components

International Nuclear Information System (INIS)

Perlovich, German L.

2014-01-01

Highlights: • Thermodynamic approach for solubility improvement of co-crystal was developed. • The graphical technique for estimation of co-crystal solubility was elaborated. • Hydration enthalpies of some drugs and amino acids were calculated. • Applicability/operability of the approach was exemplified by some drugs and amino acids. - Abstract: A novel thermodynamic approach to compare poorly soluble components (active pharmaceutical ingredient (API)) both in co-crystals and individual compounds was developed. An algorithm of choosing potential co-crystals with improved solubility characteristics on the basis of the known solvation/hydration API and co-former enthalpies is described. The applicability and operability of the algorithm were tested exemplified by some drugs and amino acids

Uranium solubility and speciation in ground water

International Nuclear Information System (INIS)

Ollila, K.

1985-04-01

The purpose of this study has been to assess the solubility and possible species of uranium in groundwater at the disposal conditions of spent fuel. The effects of radiolysis and bentonite are considered. The assessment is based on the theoretical calculations found in the literature. The Finnish experimental results are included. The conservative estimate for uranium solubility under the oxidizing conditions caused by alpha radiolysis is based on the oxidation of uranium to the U(VI) state and formation of carbonate complex. For the groundwater with the typical carbonate content of 275 mg/l and the high carbonate content of 485 mg/l due to bentonite, the solubility values of 360 mg u/l and 950 mg U/l, are obtained, respectively. The experimental results predict considerably lower values, 0.5-20 mg U/l. The solubility of uranium under the undisturbed reducing conditions may be calculated based on the hydrolysis, carbonate complexation and redox reactions. The results vary considerably depending on the thermodynamic data used. The wide ranges of the most important groundwater parameters are seen in the solubility values. The experimental results show the same trends. As a conservative value for the solubility in reducing groundwater 50-500 μg U/l is estimated. (author)

Molecular dynamics simulations of zinc oxide solubility: From bulk down to nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Escorihuela, Laura; Fernández, Alberto; Rallo, Robert; Martorell, Benjamí

2018-02-01

The solubility of metal oxides is one of the key descriptors for the evaluation of their potential toxic effects, both in the bulk form and in nanoparticulated aggregates. Current work presents a new methodology for the in silico assessment of the solubility of metal oxides, which is demonstrated using a well-studied system, ZnO. The calculation of the solubility is based on statistical thermodynamics tools combined with Density Functional Tight Binding theory for the evaluation of the free energy exchange during the dissolution process. Models of small ZnO clusters are used for describing the final dissolved material, since the complete ionic dissolution of ZnO is hindered by the formation of O2- anions in solution, which are highly unstable. Results show very good agreement between the computed solubility values and experimental data for ZnO bulk, up to 0.5 mg·L-1 and equivalents of 50 g·L-1 for the free Zn2+ cation in solution. However, the reference model for solid nanoparticles formed by free space nanoparticles can only give a limited quantitative solubility evaluation for ZnO nanoparticles.

Solubility of sparingly soluble drug derivatives of anthranilic acid.

Science.gov (United States)

Domańska, Urszula; Pobudkowska, Aneta; Pelczarska, Aleksandra

2011-03-24

This work is a continuation of our systematic study of the solubility of pharmaceuticals (Pharms). All substances here are derivatives of anthranilic acid, and have an anti-inflammatory direction of action (niflumic acid, flufenamic acid, and diclofenac sodium). The basic thermal properties of pure Pharms, i.e., melting and glass-transition temperatures as well as the enthalpy of melting, have been measured with the differential scanning microcalorimetry technique (DSC). Molar volumes have been calculated with the Barton group contribution method. The equilibrium mole fraction solubilities of three pharmaceuticals were measured in a range of temperatures from 285 to 355 K in three important solvents for Pharm investigations: water, ethanol, and 1-octanol using a dynamic method and spectroscopic UV-vis method. The experimental solubility data have been correlated by means of the commonly known G(E) equation: the NRTL, with the assumption that the systems studied here have revealed simple eutectic mixtures. pK(a) precise measurement values have been investigated with the Bates-Schwarzenbach spectrophotometric method. © 2011 American Chemical Society

Buckminsterfullerene's (C60) octanol-water partition coefficient (Kow) and aqueous solubility.

Science.gov (United States)

Jafvert, Chad T; Kulkarni, Pradnya P

2008-08-15

To assess the risk and fate of fullerene C60 in the environment, its water solubility and partition coefficients in various systems are useful. In this study, the log Kow of C60 was measured to be 6.67, and the toluene-water partition coefficient was measured at log Ktw = 8.44. From these values and the respective solubilities of C60 in water-saturated octanol and water-saturated toluene, C60's aqueous solubility was calculated at 7.96 ng/L(1.11 x 10(-11) M) for the organic solvent-saturated aqueous phase. Additionally, the solubility of C60 was measured in mixtures of ethanol-water and tetrahydrofuran-water and modeled with Wohl's equation to confirm the accuracy of the calculated solubility value. Results of a generator column experiment strongly support the hypothesis that clusters form at aqueous concentrations below or near this calculated solubility. The Kow value is compared to those of other hydrophobic organic compounds, and bioconcentration factors for C60 were estimated on the basis of Kow.

33 CFR 138.240 - Procedure for calculating limit of liability adjustments for inflation.

Science.gov (United States)

2010-07-01

... of liability adjustments for inflation. 138.240 Section 138.240 Navigation and Navigable Waters COAST... calculating limit of liability adjustments for inflation. (a) Formula for calculating a cumulative percent... later than every three years from the year the limits of liability were last adjusted for inflation, the...

Temperature dependence of nitrogen solubility in iron base multicomponent melts

International Nuclear Information System (INIS)

Sokolov, V.M.; Koval'chuk, L.A.

1986-01-01

Method for calculating temperature dependence of nitrogen solubility in iron base multicomponent melts is suggested. Application areas of existing methods were determined and advantages of the new method for calculating nitrogen solubility in multicomponent-doped iron melts (Fe-Ni-Cr-Mo, Fe-Ni-Cr-Mn, Fe-Mo-V) at 1773-2073 K are shown

Alternate source term models for Yucca Mountain performance assessment based on natural analog data and secondary mineral solubility

International Nuclear Information System (INIS)

Murphy, W.M.; Codell, R.B.

1999-01-01

Performance assessment calculations for the proposed high level radioactive waste repository at Yucca Mountain, Nevada, were conducted using the Nuclear Regulatory Commission Total-System Performance Assessment (TPA 3.2) code to test conceptual models and parameter values for the source term based on data from the Pena Blanca, Mexico, natural analog site and based on a model for coprecipitation and solubility of secondary schoepite. In previous studies the value for the maximum constant oxidative alteration rate of uraninite at the Nopal I uranium body at Pena Blanca was estimated. Scaling this rate to the mass of uranium for the proposed Yucca Mountain repository yields an oxidative alteration rate of 22 kg/y, which was assumed to be an upper limit on the release rate from the proposed repository. A second model was developed assuming releases of radionuclides are based on the solubility of secondary schoepite as a function of temperature and solution chemistry. Releases of uranium are given by the product of uranium concentrations at equilibrium with schoepite and the flow of water through the waste packages. For both models, radionuclides other than uranium and those in the cladding and gap fraction were modeled to be released at a rate proportional to the uranium release rate, with additional elemental solubility limits applied. Performance assessment results using the Pena Blanca oxidation rate and schoepite solubility models for Yucca Mountain were compared to the TPA 3.2 base case model, in which release was based on laboratory studies of spent fuel dissolution, cladding and gap release, and solubility limits. Doses calculated using the release rate based on natural analog data and the schoepite solubility models were smaller than doses generated using the base case model. These results provide a degree of confidence in safety predictions using the base case model and an indication of how conservatism in the base case model may be reduced in future analyses

Alternate source term models for Yucca Mountain performance assessment based on natural analog data and secondary mineral solubility

Energy Technology Data Exchange (ETDEWEB)

Murphy, W.M.; Codell, R.B.

1999-07-01

Performance assessment calculations for the proposed high level radioactive waste repository at Yucca Mountain, Nevada, were conducted using the Nuclear Regulatory Commission Total-System Performance Assessment (TPA 3.2) code to test conceptual models and parameter values for the source term based on data from the Pena Blanca, Mexico, natural analog site and based on a model for coprecipitation and solubility of secondary schoepite. In previous studies the value for the maximum constant oxidative alteration rate of uraninite at the Nopal I uranium body at Pena Blanca was estimated. Scaling this rate to the mass of uranium for the proposed Yucca Mountain repository yields an oxidative alteration rate of 22 kg/y, which was assumed to be an upper limit on the release rate from the proposed repository. A second model was developed assuming releases of radionuclides are based on the solubility of secondary schoepite as a function of temperature and solution chemistry. Releases of uranium are given by the product of uranium concentrations at equilibrium with schoepite and the flow of water through the waste packages. For both models, radionuclides other than uranium and those in the cladding and gap fraction were modeled to be released at a rate proportional to the uranium release rate, with additional elemental solubility limits applied. Performance assessment results using the Pena Blanca oxidation rate and schoepite solubility models for Yucca Mountain were compared to the TPA 3.2 base case model, in which release was based on laboratory studies of spent fuel dissolution, cladding and gap release, and solubility limits. Doses calculated using the release rate based on natural analog data and the schoepite solubility models were smaller than doses generated using the base case model. These results provide a degree of confidence in safety predictions using the base case model and an indication of how conservatism in the base case model may be reduced in future analyses.

Limitations of polyethylene glycol-induced precipitation as predictive tool for protein solubility during formulation development.

Science.gov (United States)

Hofmann, Melanie; Winzer, Matthias; Weber, Christian; Gieseler, Henning

2018-05-01

Polyethylene glycol (PEG)-induced protein precipitation is often used to extrapolate apparent protein solubility at specific formulation compositions. The procedure was used for several fields of application such as protein crystal growth but also protein formulation development. Nevertheless, most studies focused on applicability in protein crystal growth. In contrast, this study focuses on applicability of PEG-induced precipitation during high-concentration protein formulation development. In this study, solubility of three different model proteins was investigated over a broad range of pH. Solubility values predicted by PEG-induced precipitation were compared to real solubility behaviour determined by either turbidity or content measurements. Predicted solubility by PEG-induced precipitation was confirmed for an Fc fusion protein and a monoclonal antibody. In contrast, PEG-induced precipitation failed to predict solubility of a single-domain antibody construct. Applicability of PEG-induced precipitation as indicator of protein solubility during formulation development was found to be not valid for one of three model molecules. Under certain conditions, PEG-induced protein precipitation is not valid for prediction of real protein solubility behaviour. The procedure should be used carefully as tool for formulation development, and the results obtained should be validated by additional investigations. © 2017 Royal Pharmaceutical Society.

Prediction of solubilities for ginger bioactive compounds in hot water by the COSMO-RS method

Science.gov (United States)

Zaimah Syed Jaapar, Syaripah; Azian Morad, Noor; Iwai, Yoshio

2013-04-01

The solubilities in water of four main ginger bioactives, 6-gingerol, 6-shogaol, 8-gingerol and 10-gingerol, were predicted using a conductor-like screening model for real solvent (COSMO-RS) calculations. This study was conducted since no experimental data are available for ginger bioactive solubilities in hot water. The σ-profiles of these selected molecules were calculated using Gaussian software and the solubilities were calculated using the COSMO-RS method. The solubilities of these ginger bioactives were calculated at 50 to 200 °C. In order to validate the accuracy of the COSMO-RS method, the solubilities of five hydrocarbon molecules were calculated using the COSMO-RS method and compared with the experimental data in the literature. The selected hydrocarbon molecules were 3-pentanone, 1-hexanol, benzene, 3-methylphenol and 2-hydroxy-5-methylbenzaldehyde. The calculated results of the hydrocarbon molecules are in good agreement with the data in the literature. These results confirm that the solubilities of ginger bioactives can be predicted using the COSMO-RS method. The solubilities of the ginger bioactives are lower than 0.0001 at temperatures lower than 130 °C. At 130 to 200 °C, the solubilities increase dramatically with the highest being 6-shogaol, which is 0.00037 mole fraction, and the lowest is 10-gingerol, which is 0.000039 mole fraction at 200 °C.

Prediction of solubilities for ginger bioactive compounds in hot water by the COSMO-RS method

International Nuclear Information System (INIS)

Jaapar, Syaripah Zaimah Syed; Iwai, Yoshio; Morad, Noor Azian

2013-01-01

The solubilities in water of four main ginger bioactives, 6-gingerol, 6-shogaol, 8-gingerol and 10-gingerol, were predicted using a conductor-like screening model for real solvent (COSMO-RS) calculations. This study was conducted since no experimental data are available for ginger bioactive solubilities in hot water. The σ-profiles of these selected molecules were calculated using Gaussian software and the solubilities were calculated using the COSMO-RS method. The solubilities of these ginger bioactives were calculated at 50 to 200 °C. In order to validate the accuracy of the COSMO-RS method, the solubilities of five hydrocarbon molecules were calculated using the COSMO-RS method and compared with the experimental data in the literature. The selected hydrocarbon molecules were 3-pentanone, 1-hexanol, benzene, 3-methylphenol and 2-hydroxy-5-methylbenzaldehyde. The calculated results of the hydrocarbon molecules are in good agreement with the data in the literature. These results confirm that the solubilities of ginger bioactives can be predicted using the COSMO-RS method. The solubilities of the ginger bioactives are lower than 0.0001 at temperatures lower than 130 °C. At 130 to 200 °C, the solubilities increase dramatically with the highest being 6-shogaol, which is 0.00037 mole fraction, and the lowest is 10-gingerol, which is 0.000039 mole fraction at 200 °C.

A thermodynamic data base for Tc to calculate equilibrium solubilities at temperatures up to 300 deg C

Energy Technology Data Exchange (ETDEWEB)

Puigdomenech, I [Studsvik AB, Nykoeping (Sweden); Bruno, J [Intera Information Technologies SL, Cerdanyola (Spain)

1995-04-01

Thermodynamic data has been selected for solids and aqueous species of technetium. Equilibrium constants have been calculated in the temperature range 0 to 300 deg C at a pressure of 1 bar for T<100 deg C and at the steam saturated pressure at higher temperatures. For aqueous species, the revised Helgeson-Kirkham-Flowers model is used for temperature extrapolations. The data base contains a large amount of estimated data, and the methods used for these estimations are described in detail. A new equation is presented that allows the estimation of {Delta}{sub r}Cdeg{sub pm} values for mononuclear hydrolysis reactions. The formation constants for chloro complexes of Tc(V) and Tc(IV), whose existence is well established, have been estimated. The majority of entropy and heat capacity values in the data base have also been estimated, and therefore temperature extrapolations are largely based on estimations. The uncertainties derived from these calculations are described. Using the data base developed in this work, technetium solubilities have been calculated as a function of temperature for different chemical conditions. The implications for the mobility of Tc under nuclear repository conditions are discussed. 70 refs.

Application of nonparametric statistic method for DNBR limit calculation

International Nuclear Information System (INIS)

Dong Bo; Kuang Bo; Zhu Xuenong

2013-01-01

Background: Nonparametric statistical method is a kind of statistical inference method not depending on a certain distribution; it calculates the tolerance limits under certain probability level and confidence through sampling methods. The DNBR margin is one important parameter of NPP design, which presents the safety level of NPP. Purpose and Methods: This paper uses nonparametric statistical method basing on Wilks formula and VIPER-01 subchannel analysis code to calculate the DNBR design limits (DL) of 300 MW NPP (Nuclear Power Plant) during the complete loss of flow accident, simultaneously compared with the DL of DNBR through means of ITDP to get certain DNBR margin. Results: The results indicate that this method can gain 2.96% DNBR margin more than that obtained by ITDP methodology. Conclusions: Because of the reduction of the conservation during analysis process, the nonparametric statistical method can provide greater DNBR margin and the increase of DNBR margin is benefited for the upgrading of core refuel scheme. (authors)

Iron solubility in highly boron-doped silicon

International Nuclear Information System (INIS)

McHugo, S.A.; McDonald, R.J.; Smith, A.R.; Hurley, D.L.; Weber, E.R.

1998-01-01

We have directly measured the solubility of iron in high and low boron-doped silicon using instrumental neutron activation analysis. Iron solubilities were measured at 800, 900, 1000, and 1100thinsp degree C in silicon doped with either 1.5x10 19 or 6.5x10 14 thinspboronthinspatoms/cm 3 . We have measured a greater iron solubility in high boron-doped silicon as compared to low boron-doped silicon, however, the degree of enhancement is lower than anticipated at temperatures >800thinsp degree C. The decreased enhancement is explained by a shift in the iron donor energy level towards the valence band at elevated temperatures. Based on this data, we have calculated the position of the iron donor level in the silicon band gap at elevated temperatures. We incorporate the iron energy level shift in calculations of iron solubility in silicon over a wide range of temperatures and boron-doping levels, providing a means to accurately predict iron segregation between high and low boron-doped silicon. copyright 1998 American Institute of Physics

Determination and correlation of solubility and thermodynamic properties of pyraclostrobin in pure and binary solvents

International Nuclear Information System (INIS)

Yang, Peng; Du, Shichao; Qin, Yujia; Zhao, Kaifei; Li, Kangli; Hou, Baohong; Gong, Junbo

2016-01-01

Highlights: • The solubility data of pyraclostrobin in pure and binary solvents were determined and correlated. • The theory of solubility parameter was used to explain the cosolvency in binary solvents. • A modified mixing rule was proposed to calculate the solubility parameter of binary solvents. • The dissolution thermodynamic properties were calculated and discussed. - Abstract: The solubility of pyraclostrobin in five pure solvents and two binary solvent mixtures was measured from 283.15 K to 308.15 K using a static analytical method. Solubility in five pure solvents was well correlated by the modified Apelblat equation and Wilson model. While the CNIBS/R–K model was applied to correlate the solubility in two binary solvent mixtures, the correlation showed good agreement with experimental results. The solubility of pyraclostrobin reaches its maximum value at a certain cyclohexane mole fraction in the two binary solvent mixtures. The solubility parameter of pyraclostrobin was calculated by the Fedors method and a new modified mixing rule with preferable applicability was proposed to determine the solubility parameter of solvents. Then the co-solvency in the binary solvent mixtures can be explained based on the obtained solubility parameters. In a addition, the dissolution thermodynamic properties were calculated from the experimental values using the Wilson model.

Effect of composition of simulated intestinal media on the solubility of poorly soluble compounds investigated by design of experiments

DEFF Research Database (Denmark)

Madsen, Cecilie Maria; Feng, Kung-I; Leithead, Andrew

2018-01-01

The composition of the human intestinal fluids varies both intra- and inter-individually. This will influence the solubility of orally administered drug compounds, and hence, the absorption and efficacy of compounds displaying solubility limited absorption. The purpose of this study was to assess...... studies feasible compared to single SIF solubility studies. Applying this DoE approach will lead to a better understanding of the impact of intestinal fluid composition on the solubility of a given drug compound....

Thermodynamic Approach to Boron Nitride Nanotube Solubility and Dispersion

Science.gov (United States)

Tiano, A. L.; Gibbons, L.; Tsui, M.; Applin, S. I.; Silva, R.; Park, C.; Fay, C. C.

2016-01-01

Inadequate dispersion of nanomaterials is a critical issue that significantly limits the potential properties of nanocomposites and when overcome, will enable further enhancement of material properties. The most common methods used to improve dispersion include surface functionalization, surfactants, polymer wrapping, and sonication. Although these approaches have proven effective, they often achieve dispersion by altering the surface or structure of the nanomaterial and ultimately, their intrinsic properties. Co-solvents are commonly utilized in the polymer, paint, and art conservation industries to selectively dissolve materials. These co-solvents are utilized based on thermodynamic interaction parameters and are chosen so that the original materials are not affected. The same concept was applied to enhance the dispersion of boron nitride nanotubes (BNNTs) to facilitate the fabrication of BNNT nanocomposites. Of the solvents tested, dimethylacetamide (DMAc) exhibited the most stable, uniform dispersion of BNNTs, followed by N,N-dimethylformamide (DMF), acetone, and N-methyl-2-pyrrolidone (NMP). Utilizing the known Hansen solubility parameters of these solvents in comparison to the BNNT dispersion state, a region of good solubility was proposed. This solubility region was used to identify co-solvent systems that led to improved BNNT dispersion in poor solvents such as toluene, hexane, and ethanol. Incorporating the data from the co-solvent studies further refined the proposed solubility region. From this region, the Hansen solubility parameters for BNNTs are thought to lie at the midpoint of the solubility sphere: 16.8, 10.7, and 9.0 MPa(exp 1/2) for delta d, delta p, and delta h, respectively, with a calculated Hildebrand parameter of 21.8 MPa)exp 1/2).

Calculating exclusion limits for weakly interacting massive particle direct detection experiments without background subtraction

International Nuclear Information System (INIS)

Green, Anne M.

2002-01-01

Competitive limits on the weakly interacting massive particle (WIMP) spin-independent scattering cross section are currently being produced by 76 Ge detectors originally designed to search for neutrinoless double beta decay, such as the Heidelberg-Moscow and IGEX experiments. In the absence of background subtraction, limits on the WIMP interaction cross section are set by calculating the upper confidence limit on the theoretical event rate, given the observed event rate. The standard analysis technique involves calculating the 90% upper confidence limit on the number of events in each bin, and excluding any set of parameters (WIMP mass and cross section) which produces a theoretical event rate for any bin which exceeds the 90% upper confidence limit on the event rate for that bin. We show that, if there is more than one energy bin, this produces exclusion limits that are actually at a lower degree of confidence than 90%, and are hence erroneously tight. We formulate criteria which produce true 90% confidence exclusion limits in these circumstances, including calculating the individual bin confidence limit for which the overall probability that no bins exceed this confidence limit is 90% and calculating the 90% minimum confidence limit on the number of bins which exceed their individual bin 90% confidence limits. We then compare the limits on the WIMP cross section produced by these criteria with those found using the standard technique, using data from the Heidelberg-Moscow and IGEX experiments

Actinide solution equlibria and solubilities in geologic systems

International Nuclear Information System (INIS)

Allard, B.

1983-04-01

Stability constants and solubility products for actinide (Th, U, Np, Pu and Am) hydroxide and carbonate complexes have been collected, and total solubilities have been calculated under conditions representative of deep granitic groundwaters (pH 7-9.5; high total carbonate concentration according to log (CO 3 )=0.76pH-10.83; redox potentials corresponding to oxic systems, Eh>0.8-0.06pH, and reducing systems, Eh 2 (s), UO 2 (s), NpO 2 (s), PuO 2 (s) and Am 2 (CO 3 ) 3 (s)m, respectively, and the corresponding calculated maximum solubilities are 3 times 10- 10 M(0.07 μg/1) for Th, 0.3-250 times 10- 10 M (0.01-6 μg/1) for U (depending on the carbonate concentration), 1 times 10- 10 M(0.03 μg/1) for Np, 1-3 times 10- 9 M (0.2-0.7 μg/1) for Pu and 0.6-2 times 10- 7 M (15-50 μg/1) for Am. The calculated solubilities for U are in fair agreement with observed uranium concentrations in natural deep groundwaters. Hexavalent uranium carbonate species would dominate in solution except under highly reducing conditions (Eh 5 -10- 6 M (mg/1-level). (author)

Thermodynamic properties of soddyite from solubility and calorimetry measurements

International Nuclear Information System (INIS)

Gorman-Lewis, Drew; Mazeina, Lena; Fein, Jeremy B.; Szymanowski, Jennifer E.S.; Burns, Peter C.; Navrotsky, Alexandra

2007-01-01

The release of uranium from geologic nuclear waste repositories under oxidizing conditions can only be modeled if the thermodynamic properties of the secondary uranyl minerals that form in the repository setting are known. Toward this end, we synthesized soddyite ((UO 2 ) 2 (SiO 4 )(H 2 O) 2 ), and performed solubility measurements from both undersaturation and supersaturation. The solubility measurements rigorously constrain the value of the solubility product of synthetic soddyite, and consequently its standard-state Gibbs free energy of formation. The log solubility product (lg K sp ) with its error (1σ) is (6.43 + 0.20/-0.37), and the standard-state Gibbs free energy of formation is (-3652.2 ± 4.2 (2σ)) kJ mol -1 . High-temperature drop solution calorimetry was conducted, yielding a calculated standard-state enthalpy of formation of soddyite of (-4045.4 ± 4.9 (2σ)) kJ . mol -1 . The standard-state Gibbs free energy and enthalpy of formation yield a calculated standard-state entropy of formation of soddyite of (-1318.7 ± 21.7 (2σ)) J . mol -1 . K -1 . The measurements and associated thermodynamic calculations not only describe the T = 298 K stability and solubility of soddyite, but they also can be used in predictions of repository performance through extrapolation of these properties to repository temperatures

Calculation of Savannah River K Reactor Mark-22 assembly LOCA/ECS power limits

International Nuclear Information System (INIS)

Fischer, S.R.; Farman, R.F.; Birdsell, S.A.

1992-01-01

This paper summarizes the results of TRAC-PF1/MOD3 calculations of Mark-22 fuel assembly of loss-of-coolant accident/emergency cooling system (LOCA/ECS) power limits for the Savannah River Site (SRS) K Reactor. This effort was part of a larger effort undertaken by the Los Alamos National Laboratory for the US Department of Energy to perform confirmatory power limits calculations for the SRS K Reactor. A method using a detailed three-dimensional (3D) TRAC model of the Mark-22 fuel assembly was developed to compute LOCA/ECS power limits. Assembly power was limited to ensure that no point on the fuel assembly walls would exceed the local saturation temperature. The detailed TRAC model for the Mark-22 assembly consisted of three concentric 3D vessel components which simulated the two targets, two fuel tubes, and three main flow channels of the fuel assembly. The model included 100% eccentricity between the assembly annuli and a 20% power tilt. Eccentricity in the radial alignment of the assembly annuli arises because axial spacer ribs that run the length of the fuel and targets are used. Wall-shear, interfacial-shear, and wall heat-transfer correlations were developed and implemented in TRAC-PF1/MOD3 specifically for modeling flow and heat transfer in the narrow ribbed annuli encountered in the Mark-22 fuel assembly design. We established the validity of these new constitutive models using separate-effects benchmarks. TRAC system calculations of K Reactor indicated that the limiting ECS-phase accident is a double-ended guillonite break in a process water line at the pump discharge (i.e., a PDLOCA). The fuel assembly with the minimum cooling potential is identified from this system calculation. Detailed assembly calculations then were performed using appropriate boundary conditions obtained from this limiting system LOCA. Coolant flow rates and pressure boundary conditions were obtained from this system calculation and applied to the detailed assembly model

pH-metric solubility. 3. Dissolution titration template method for solubility determination.

Science.gov (United States)

Avdeef, A; Berger, C M

2001-12-01

The main objective of this study was to develop an effective potentiometric saturation titration protocol for determining the aqueous intrinsic solubility and the solubility-pH profile of ionizable molecules, with the specific aim of overcoming incomplete dissolution conditions, while attempting to shorten the data collection time. A modern theory of dissolution kinetics (an extension of the Noyes-Whitney approach) was applied to acid-base titration experiments. A thermodynamic method was developed, based on a three-component model, to calculate interfacial, diffusion-layer, and bulk-water reactant concentrations in saturated solutions of ionizable compounds perturbed by additions of acid/base titrant, leading to partial dissolution of the solid material. Ten commercial drugs (cimetidine, diltiazem hydrochloride, enalapril maleate, metoprolol tartrate, nadolol, propoxyphene hydrochloride, quinine hydrochloride, terfenadine, trovafloxacin mesylate, and benzoic acid) were chosen to illustrate the new titration methodology. It was shown that the new method is about 10 times faster in determining equilibrium solubility constants, compared to the traditional saturation shake-flask methods.

Solubility of hot fuel particles from Chernobyl--influencing parameters for individual radiation dose calculations.

Science.gov (United States)

Garger, Evgenii K; Meisenberg, Oliver; Odintsov, Oleksiy; Shynkarenko, Viktor; Tschiersch, Jochen

2013-10-15

Nuclear fuel particles of Chernobyl origin are carriers of increased radioactivity (hot particles) and are still present in the atmosphere of the Chernobyl exclusion zone. Workers in the zone may inhale these particles, which makes assessment necessary. The residence time in the lungs and the transfer in the blood of the inhaled radionuclides are crucial for inhalation dose assessment. Therefore, the dissolution of several kinds of nuclear fuel particles from air filters sampled in the Chernobyl exclusion zone was studied. For this purpose filter fragments with hot particles were submersed in simulated lung fluids (SLFs). The activities of the radionuclides (137)Cs, (90)Sr, (239+240)Pu and (241)Am were measured in the SLF and in the residuum of the fragments by radiometric methods after chemical treatment. Soluble fractions as well as dissolution rates of the nuclides were determined. The influence of the genesis of the hot particles, represented by the (137)Cs/(239+240)Pu ratio, on the availability of (137)Cs was demonstrated, whereas the dissolution of (90)Sr, (239+240)Pu and (241)Am proved to be independent of genesis. No difference in the dissolution of (137)Cs and (239+240)Pu was observed for the two applied types of SLF. Increased solubility was found for smaller hot particles. A two-component exponential model was used to describe the dissolution of the nuclides as a function of time. The results were applied for determining individual inhalation dose coefficients for the workers at the Chernobyl construction site. Greater dose coefficients for the respiratory tract and smaller coefficients for the other organs were calculated (compared to ICRP default values). The effective doses were in general lower for the considered radionuclides, for (241)Am even by one order of magnitude. © 2013 Elsevier B.V. All rights reserved.

Audit calculation of the limiting CESSAR feedwater-line-break transient with RELAP5/MOD1

International Nuclear Information System (INIS)

Chung, K.S.; Kennedy, M.F.; Guttmann, J.

1983-01-01

Argonne National Laboratory (ANL) performed a series of audit calculations of the limiting FLB transient presented in Appendix 15B to the CESSAR FSAR, supported by a limited number of additional calculations to investigate the sensitivity of the results (in terms of peak primary reactor system pressure) to break area and reactor trip time. The latter calculations were performed to quantify potential benefits in crediting reactor tip on low steam generator downcomer water level, which occurs earlier than the trip shown in the limiting FSAR transient, which tripped on high pressurizer pressure. These calculations were performed to verify the break spectrum results presented by C-E and to insure that C-E did indeed analyze the limiting transient. All of the ANL calculations were performed with RELAP5/MOD1 (cycle 18) using an input deck developed at ANL from CESSAR plant data provided by C-E. In this paper we compare the results and provide insight into the generic behavior of a Feedwater Line Break transient

An effect of cation functionalization on thermophysical properties of ionic liquids and solubility of glucose in them – Measurements and PC-SAFT calculations

International Nuclear Information System (INIS)

Paduszyński, Kamil; Okuniewski, Marcin; Domańska, Urszula

2016-01-01

Highlights: • Density, viscosity and DSC thermograms for four ionic liquids were measured. • New data on solubility of glucose in ionic liquids were presented. • An impact of cation functionalization on solubility was established. • Apparent thermodynamic functions of dissolution were determined. • Modeling of the studied systems with PC-SAFT equation of state was performed. - Abstract: This contribution is concerned with thermodynamic investigation on thermophysical properties of four ionic liquids based on dicyanamide anion. The ionic liquids under study differ in substituent attached to imidazolium cation, so that an impact of terminal functional groups on the considered properties is established. Discussion is presented in terms of molecular packing and interactions (polarity, hydrogen bonding) between molecules forming system. Differential scanning calorimetry thermograms, density and viscosity were the investigated properties of pure ionic liquids. Moreover, new data sets on solubility of glucose in ionic liquids are presented. Analysis of the temperature-dependent solubility data by means of modified Van’t Hoff equation is given and apparent thermodynamic functions of dissolution are calculated. Thermodynamic modeling of the (solid + liquid) equilibrium phase diagrams was carried out by means of perturbed-chain statistical associating fluid theory (PC-SAFT). It is evidenced that consistent and accurate thermodynamic description of complex cross-associating {ionic liquid + sugar} systems can be achieved by using simple (but physically grounded) molecular schemes, assuming that two adjustable binary corrections are introduced.

Solubility of Nd in brine

International Nuclear Information System (INIS)

Khalili, F.I.; Symeopoulos, V.; Chen, J.F.; Choppin, G.R.

1994-01-01

The solubility of Nd(III) has been measured at 23±3 C in a synthetic brine at pcH 6.4, 8.4, 10.4 and 12.4. The brine consisted predominantly of (Na+K)Cl and MgCl 2 with an ionic strength of 7.8 M (9.4 m) a solid compound of Nd(III) at each pcH was assigned from X-ray diffraction patterns. The log values of the experimental solubilities decrease fomr -3 at pcH 6.4 to -5.8 at pcH 8.4; at pcH 10.4 and 12.4 the solubility was below the detection limit of -7.5. The experimental solubility does not follow closely the variation with pcH estimated from modeling of the species in solution in equilibrium with the Nd solid using S.I.T. (orig.)

Effect of the structure, solid state and lipophilicity on the solubility of novel bicyclic derivatives

International Nuclear Information System (INIS)

Blokhina, Svetlana V.; Ol’khovich, Marina V.; Sharapova, Angelica V.; Volkova, Tatyana V.; Proshin, Alexey N.; Perlovich, German L.

2014-01-01

Highlights: • The solubility in buffer pH 7.4 of novel bicyclo-derivatives of amine were measured. • The influence of melting parameters and lipophilicity on the solubility was studied. • The thermodynamic parameters of the solubility process were calculated. - Abstract: Novel bicyclic derivatives have been synthesized. The solubility of drug-like substances in phosphate buffer rH 7.4 has been measured within the range of (9.02 · 10 −5 to 1.05 · 10 −4 ) mol/l. The relationship between the chemical nature and the structure of the aryl substituents and the solubility parameter was investigated. The fusion temperatures, enthalpies and entropies have been determined experimentally. The influence of thermophysical characteristics and lipophilicity on the solubility was studied using regression analysis. The calculations by the solubility/lipophilicity equation showed an overall improvement of the predictions equal to 0.5 log units. It was concluded that the solvation has a considerable influence on the solubility of the compounds under consideration. It was also determined that the alkyl- and halogen-derivatives solubility values correlate with HYBOT descriptors characterizing the (donor + acceptor) properties of the substances. The thermodynamic parameters of the solubility process were calculated using the temperature dependences. The study also revealed that the solubility of the bicyclic compounds is characterized by high endothermicity of the processes and negative entropies

Thermodynamic evaluation of Cu-H-O-S-P system - Phase stabilities and solubilities for OFP-copper

International Nuclear Information System (INIS)

Magnusson, Hans; Frisk, Karin

2013-04-01

A thermodynamic evaluation for Cu-H-O-S-P has been made, with special focus on the phase stabilities and solubilities for OFP-copper. All binary systems including copper have been reviewed. Gaseous species and stoichiometric crystalline phases have been included for higher systems. Sulphur in OFP-copper will be found in sulphides. The sulphide can take different morphologies but constant stoichiometry Cu 2 S. The solubility of sulphur in FCC-copper reaches ppm levels already at 550 deg C and decreases with lower temperature. No phosphorus-sulphide will be stable, although the copper sulphide can be replaced by copper sulphates at high partial pressure oxygen like in the oxide scale. Phosphorus has a high affinity to oxygen, and phosphorus oxide P 4 O 10 and copper phosphates (Cu 2 P 2 O 7 and Cu 3 (PO 4 ) 2 ) are all more stable than copper oxide Cu 2 O. With hydrogen present at atmospheric pressure, copper phosphates Cu 2 P 2 O 7 and Cu 3 (P 2 O 6 OH) 2 are both more stable than water vapour or aqueous water at temperatures below 400 deg C. At high pressure conditions, the copper phosphates can be reduced giving water. However, the phosphates are still more stable than water vapour. The solubility limit of phosphorus in FCC-copper at 25 deg C is 510 ppm, in equilibrium with copper phosphide Cu 3 P. The major part of phosphorus in OFP-copper will be in solid solution. Oxygen in FCC-copper has a very low solubility. In the presence of a strong oxide forming element such as phosphorus in OFP-copper, the solubility decreases even more. Copper oxides will become stable first when all phosphorus has been consumed, which takes place at twice the phosphorus content, calculated in weight. Hydrogen has a low solubility in copper, calculated as 0.1 ppm at 675 deg C. No crystalline hydrogen phase has been found stable at atmospheric pressures and above 400 deg C. At lower temperatures the hydrogen containing phosphate Cu 3 (P 2 O 6 OH) 2 can become stable. Measured hydrogen

Solubilities of Actinide Oxides in the KURT Groundwater

International Nuclear Information System (INIS)

Kim, Seung Soo; Baik, Min Hoon; Choi, Jong Won

2009-12-01

For the estimation of solubilities of actinides in a deep underground condition, The solubilities of UO 2 , ThO 2 , NpO 2 and Am(OH) 3 in the KURT ground water have been measured under various redox conditions, and their solubilities and aqueous species in the same conditions as the experimental solutions were also calculated by using a geochemical code. Then these results were compared with each other as well as with literature results. For the calculation of solubility of a radionuclide, the thermodynamic data of the radionuclide complex from OECD/NEA, Nagra/PSI, KAERI, JAEA, SKB and recent literatures were collected and compared. Additionally, the methods for the correction of ionic strength and temperature of the solution were described in this report. The analysis techniques and recent research for measurement of species of actinides were also introduced. The concentrations of U, Th and Np dissolved were less than 10 -7 mol/L under Eh≤-0.2 of reducing condition from experiment and calculation, and the solubility of PuO 2 (cr) was estimated as lower than that of UO 2 (cr) by 1 ∼ 2 orders. However if amount of carbonate ion in the ground water increased, the concentration of tetra-valance actinides at pH 8 ∼ 11 would be greatly increased. The 1x10 -6 mol/L of americium might be a little conservative value in KURT groundwater. While carbonate or hydroxo-carbonatec complexes were presumed to be the dominant aqueous species in -0.2 ∼ -0.3 V of Eh and weakly alkaline solution, hydroxo complexes are dominant in strong reducing and high pH solution

Evaluation of experimental data for wax and diamondoids solubility in gaseous systems

DEFF Research Database (Denmark)

Mohammadi, Amir H.; Gharagheizi, Farhad; Eslamimanesh, Ali

2012-01-01

The Leverage statistical approach is herein applied for evaluation of experimental data of the paraffin waxes/diamondoids solubility in gaseous systems. The calculation steps of this algorithm consist of determination of the statistical Hat matrix, sketching the Williams Plot, and calculation......-Santiago and Teja correlations are used to calculate/estimate the solubility of paraffin waxes (including n-C24H50 to n-C33H68) and diamondoids (adamantane and diamantane) in carbon dioxide/ethane gases, respectively. It can be interpreted from the obtained results that the applied equations for calculation...

Measurement and correlation of solubility of cefmenoxime hydrochloride in pure solvents and binary solvent mixtures

International Nuclear Information System (INIS)

Wang, Jinxiu; Xie, Chuang; Yin, Qiuxiang; Tao, Linggang; Lv, Jun; Wang, Yongli; He, Fang; Hao, Hongxun

2016-01-01

Highlights: • Solubility of cefmenoxime hydrochloride in pure and binary solvents was determined. • The experimental solubility data were correlated by thermodynamic models. • A model was employed to calculate the melting temperature of cefmenoxime hydrochloride. • Mixing thermodynamic properties of cefmenoxime hydrochloride were calculated. - Abstract: The solubility of cefmenoxime hydrochloride in pure solvents and binary solvent mixtures was measured at temperatures from (283.15 to 313.15) K by using the UV spectroscopic method. The results reveal that the solubility of cefmenoxime hydrochloride increases with increasing temperature in all solvent selected. The solubility of cefmenoxime hydrochloride reaches its maximum value when the mole fraction of isopropanol is 0.2 in the binary solvent mixtures of (isopropanol + water). The modified Apelblat equation and the NRTL model were successfully used to correlate the experimental solubility in pure solvents while the modified Apelblat equation, the CNIBS/R–K model and the Jouyban–Acree model were applied to correlate the solubility in binary solvent mixtures. In addition, the mixing thermodynamic properties of cefmenoxime hydrochloride in different solvents were also calculated based on the NRTL model and experimental solubility data.

Solubilities of some gases in four immidazolium-based ionic liquids

International Nuclear Information System (INIS)

Afzal, Waheed; Liu, Xiangyang; Prausnitz, John M.

2013-01-01

Graphical abstract: Experimental apparatus based on the synthetic-volumetric method for measuring solubilities of gases in liquids. Highlights: • We constructed an apparatus for measuring solubilities of sparingly-soluble gases. • We measured solubilities of five gases in four immidazolium-based ionic liquids. • We calculated Henry’s constants for gases in the ionic liquids studied in this work. -- Abstract: The synthetic-volumetric method is used for rapidly measuring solubilities of sparingly-soluble gases in monoethylene glycol and in four ionic liquids. Known molar quantities of solute and solvent are charged into an equilibrium vessel. Measured quantities at equilibrium include: temperature, pressure, quantities of fluids, and volumes of the gas and liquid phases in the equilibrium vessel. These measurements enable calculation of equilibrium compositions using material balances. No sampling or chemical analyses are required. Solubilities are reported for carbon dioxide, krypton, oxygen, and hydrogen in monoethylene glycol, l-n-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF4], l-n-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF6], 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [EMIM][Tf 2 N], or 1-ethyl-3-methylimidazolium acetate [EMIM][AC]. Solubilities were measured over the temperature range (298 to 355) K and for pressures up to about 7 MPa using two different pieces of equipment, both based on the volumetric method: a low-pressure glass apparatus and a high-pressure stainless-steel apparatus. Special emphasis is given to experimental reliability to assure consistent data

Intrinsic solubility estimation and pH-solubility behavior of cosalane (NSC 658586), an extremely hydrophobic diprotic acid.

Science.gov (United States)

Venkatesh, S; Li, J; Xu, Y; Vishnuvajjala, R; Anderson, B D

1996-10-01

The selection of cosalane (NSC 658586) by the National Cancer Institute for further development as a potential drug candidate for the treatment of AIDS led to the exploration of the solubility behavior of this extremely hydrophobic drug, which has an intrinsic solubility (S0 approaching 1 ng/ml. This study describes attempts to reliably measure the intrinsic solubility of cosalane and examine its pH-solubility behavior. S0 was estimated by 5 different strategies: (a) direct determination in an aqueous suspension: (b) facilitated dissolution; (c) estimation from the octanol/water partition coefficient and octanol solubility (d) application of an empirical equation based on melting point and partition coefficient; and (e) estimation from the hydrocarbon solubility and functional group contributions for transfer from hydrocarbon to water. S0 estimates using these five methods varied over a 5 x 107-fold range Method (a) yielded the highest values, two-orders of magnitude greater than those obtained by method (b) (facilitated dissolution. 1.4 +/- 0.5 ng/ml). Method (c) gave a value 20-fold higher while that from method (d) was in fair agreement with that from facilitated dissolution. Method (e) yielded a value several orders-of-magnitude lower than other methods. A molecular dynamics simulation suggests that folded conformations not accounted for by group contributions may reduce cosalane's effective hydrophobicity. Ionic equilibria calculations for this weak diprotic acid suggested a 100-fold increase in solubility per pH unit increase. The pH-solubility profile of cosalane at 25 degrees C agreed closely with theory. These studies highlight the difficulty in determining solubility of very poorly soluble compounds and the possible advantage of the facilitated dissolution method. The diprotic nature of cosalane enabled a solubility enhancement of > 107-fold by simple pH adjustment.

User Guide for GoldSim Model to Calculate PA/CA Doses and Limits

Energy Technology Data Exchange (ETDEWEB)

Smith, F. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2016-10-31

A model to calculate doses for solid waste disposal at the Savannah River Site (SRS) and corresponding disposal limits has been developed using the GoldSim commercial software. The model implements the dose calculations documented in SRNL-STI-2015-00056, Rev. 0 “Dose Calculation Methodology and Data for Solid Waste Performance Assessment (PA) and Composite Analysis (CA) at the Savannah River Site”.

Solubility of radionuclides in a concrete environment for provisional safety analyses for SGT-E2

International Nuclear Information System (INIS)

Berner, U.

2014-08-01

Within stage 2 of the sectoral plan for deep geological repositories for radioactive waste in Switzerland, safety analyses are carried out. In the case of the repository for long lived intermediate level waste (ILW) retention mechanisms include the concentration limits of safety relevant elements in the pore water of the engineered concrete system. The present work describes the evaluation of solubility limits for the safety relevant elements Be, C, Cl, K, Ca, Co, Ni, Se, Sr, Zr, Nb, Mo, Tc, Pd, Ag, Sn, I, Cs, Sm, Eu, Ho, Pb, Po, Ra, Ac, Th, Pa, U, Np, Pu, Am and Cm in the pore water of a concrete system corresponding to a degradation stage characterised by portlandite saturation and by the absence of (Na,K)OH solutes. The term solubility limit denotes the maximum amount of an element dissolving in the pore solution of the considered chemical reference system. For a given solid phase equilibrium, thermodynamics predicts the amount of substance dissolving in the solution and describes the speciation of the considered element in solution. The principles of chemical equilibrium will be the primary work hypothesis in the present work. Solubility calculations were performed with the most recent version of GEMS/PSI using the PSI/Nagra Chemical Thermodynamic Data Base 12/07. The database was complemented with other datasets for elements that were not considered in the mentioned update. Reference values solubilities as well as lower and upper guideline values are evaluated. For many formation constants of solids and solutes, uncertainties are known and allow conveying lower and upper guideline values. In many cases it is not clear whether the most stable solid is formed. In such cases the (kinetically driven) formation of alternative solid phases is included in the derivation of reference and guideline values. Corresponding justifications are given for the individual elements and are an important part of this work. A similar report for an almost identical chemical

Solubility of radionuclides in a concrete environment for provisional safety analyses for SGT-E2

Energy Technology Data Exchange (ETDEWEB)

Berner, U.

2014-08-15

Within stage 2 of the sectoral plan for deep geological repositories for radioactive waste in Switzerland, safety analyses are carried out. In the case of the repository for long lived intermediate level waste (ILW) retention mechanisms include the concentration limits of safety relevant elements in the pore water of the engineered concrete system. The present work describes the evaluation of solubility limits for the safety relevant elements Be, C, Cl, K, Ca, Co, Ni, Se, Sr, Zr, Nb, Mo, Tc, Pd, Ag, Sn, I, Cs, Sm, Eu, Ho, Pb, Po, Ra, Ac, Th, Pa, U, Np, Pu, Am and Cm in the pore water of a concrete system corresponding to a degradation stage characterised by portlandite saturation and by the absence of (Na,K)OH solutes. The term solubility limit denotes the maximum amount of an element dissolving in the pore solution of the considered chemical reference system. For a given solid phase equilibrium, thermodynamics predicts the amount of substance dissolving in the solution and describes the speciation of the considered element in solution. The principles of chemical equilibrium will be the primary work hypothesis in the present work. Solubility calculations were performed with the most recent version of GEMS/PSI using the PSI/Nagra Chemical Thermodynamic Data Base 12/07. The database was complemented with other datasets for elements that were not considered in the mentioned update. Reference values solubilities as well as lower and upper guideline values are evaluated. For many formation constants of solids and solutes, uncertainties are known and allow conveying lower and upper guideline values. In many cases it is not clear whether the most stable solid is formed. In such cases the (kinetically driven) formation of alternative solid phases is included in the derivation of reference and guideline values. Corresponding justifications are given for the individual elements and are an important part of this work. A similar report for an almost identical chemical

Intercrystalline internal adsorption in systems with limiting solubility of components

International Nuclear Information System (INIS)

Krysova, S.K.; Stepanova, V.A.; Mozgovoj, M.V.

1979-01-01

The decrease of the excessive energy of the intercrystalline boundary of ion by additions of transitional elements having unlimited solubility in iron has been studied. The data obtained agree with the results of an earlier work based on materials of a less higher initial purity. For the systems studied (Fe-V, Fe-Cr, Fe-Mn, Fe-Ni) the degree of the intercrystalline interval adsorption is independent of either the annealing temperature or the cooling method. This corresponds to the notion of the relationship between the intercrystalline internal adsorption and the cubic solubility of the addition in a given solvent. For pure ion, a weak temperature dependence of the excessive energy of the intercrystalline boundries was found in the lower section of the examined temperature range. The constants of cumulative recrystallization of the alloys studied in α-phase show a stepwise dependence upon the atomic number of the solute component, what indicates the relationship between the cumulative recrystallization and the intercrystalline internal adsorption. A monotonous decrease of the constant of cumulative recrystallization is observed for the same alloys in α-phase, on both sides of iron

Solubility data for cement hydrate phases (25oC)

International Nuclear Information System (INIS)

Atkins, M.; Glasser, F.P.; Kindness, A.; Macphee, D.E.

1991-05-01

Solubility measurements were performed on most of the more thermodynamically-stable cement hydrate phases, at 25 o C. The results for each hydrate phase are summarised in the form of datasheets. Solubility properties are discussed, and where possible a K sp value is calculated. The data are compared with the data in the literature. (author)

Using urinary solubility data to estimate the level of safety concern of low levels of melamine (MEL) and cyanuric acid (CYA) present simultaneously in infant formulas.

Science.gov (United States)

Dominguez-Estevez, Manuel; Constable, Anne; Mazzatorta, Paolo; Renwick, Andrew G; Schilter, Benoit

2010-01-01

Melamine (MEL) and cyanuric acid (CYA) may occur simultaneously in milk products. There is no health based guidance value for the mixture of MEL+CYA. Limited toxicological data indicate that MEL+CYA toxicity occurs at levels lower than the toxic doses of the single compounds. The key adverse effect of MEL+CYA is the formation of crystals in the urinary tract, which is dependent on the solubility of the MEL+CYA complex. Urinary concentrations resulting from oral doses of MEL+CYA and MEL alone have been calculated from published data from animal studies. A human exposure scenario assuming consumption of infant formula contaminated at a level of 1 ppm of MEL and CYA each (2 ppm of MEL+CYA) was also analyzed. Margins of more than two orders or magnitude were observed between estimated urine concentrations known to be without detectable effects in rats and calculated human urine concentrations. Because the hazard is related to the physico-chemical characteristics of the mixture, there would be a negligible concern associated with crystal formation if the urinary concentration of the complex is within the solubility range. The solubility of MEL+CYA was higher in urine than in water. A strong pH-dependency was observed with the lowest solubility found at pH 5-5.5. The calculated human urinary concentration was about 30 times less than the solubility limit for MEL+CYA in adult human urine. Altogether, these data provide preliminary evidence suggesting that the presence of 1 ppm of MEL and CYA each in infant formula is unlikely to be of significant health concern. Copyright 2010 Elsevier Inc. All rights reserved.

use of the RESRAD-BUILD code to calculate building surface contamination limits

International Nuclear Information System (INIS)

Faillace, E.R.; LePoire, D.; Yu, C.

1996-01-01

Surface contamination limits in buildings were calculated for 226 Ra, 230 Th, 232 Th, and natural uranium on the basis of 1 mSv y -1 (100 mrem y -1 ) dose limit. The RESRAD-BUILD computer code was used to calculate these limits for two scenarios: building occupancy and building renovation. RESRAD-BUILD is a pathway analysis model designed to evaluate the potential radiological dose incurred by individuals working or living inside a building contaminated with radioactive material. Six exposure pathways are considered in the RESRAD-BUILD code: (1) external exposure directly from the source; (2) external exposure from materials deposited on the floor; (3) external exposure due to air submersion; (4) inhalation of airborne radioactive particles; (5) inhalation of aerosol indoor radon progeny; and (6) inadvertent ingestion of radioactive material, either directly from the sources or from materials deposited on the surfaces. The code models point, line, area, and volume sources and calculates the effects of radiation shielding, building ventilation, and ingrowth of radioactive decay products. A sensitivity analysis was performed to determine how variations in input parameters would affect the surface contamination limits. In most cases considered, inhalation of airborne radioactive particles was the primary exposure pathway. However, the direct external exposure contribution from surfaces contaminated with 226 Ra was in some cases the dominant pathway for building occupancy depending on the room size, ventilation rates, and surface release fractions. The surface contamination limits are most restrictive for 232 Th, followed by 230 Th, natural uranium, and 226 Ra. The results are compared with the surface contamination limits in the Nuclear Regulatory Commission's Regulatory Guide 1.86, which are most restrictive for 226 Ra and 230 Th, followed by 232 Th, and are least restrictive for natural uranium

User Guide for GoldSim Model to Calculate PA/CA Doses and Limits

International Nuclear Information System (INIS)

Smith, F.

2016-01-01

A model to calculate doses for solid waste disposal at the Savannah River Site (SRS) and corresponding disposal limits has been developed using the GoldSim commercial software. The model implements the dose calculations documented in SRNL-STI-2015-00056, Rev. 0 ''Dose Calculation Methodology and Data for Solid Waste Performance Assessment (PA) and Composite Analysis (CA) at the Savannah River Site''.

Evaluation of thermodynamic properties of solubility of noble gases in nitrogen tetroxide

International Nuclear Information System (INIS)

Drugachenok, M.A.; Baklaj, A.A.; Basharina, L.P.

1986-01-01

The Henry constants and Gibbs energies of dissolution of noble gases in nitrogen tetroxide have been calculated on the basis of the theory of infinitely dilute solutions. A satisfactory agreement between the calculated and experimental results has been obtained. With the increase of the gas atomic mass, enthalpy of solubility decreases monotonously, so that the process of krypton and xenon slubility in nitrogen tetroxide occurs with heat release. Xenon solubility rises with the increase of temperature. Argon solubility in the condition of operation of the loop plant condenser involves investigation of kinetic behaviour of this process

Calculation of poloidal rotation in the edge plasma of limiter tokamaks

International Nuclear Information System (INIS)

Gerhauser, H.; Claassen, H.A.

1987-05-01

The existing 2-d two-fluid code for computing the plasma profiles in the scrape-off layer of limiter tokamaks has been further developed to include the effect of poloidal rotation in the basic equations. This rotation is produced by radial electric fields which arise in the limiter shadow due to radial gradients in the Langmuir sheath potential in front of the limiter. As a consequence slight deviations from ambipolar motion must occur. A strong increase of rotation near the separatrix is connected with an electric current circuit closed via the limiter edge. The 2-d profiles of all relevant quantities are calculated and discussed for TEXTOR-typical parameters including also the effect of limiter recycled neutrals. The results agree well with the known experimental evidence on poloidal rotation and should be transferable to all limiter tokamaks. (orig.)

Calculator for the correction of the experimental specific migration for comparison with the legislative limit

DEFF Research Database (Denmark)

Petersen, Jens Højslev; Hoekstra, Eddo J.

The EURL-NRL-FCM Taskforce on the Fourth Amendment of the Plastic Directive 2002/72/EC developed a calculator for the correction of the test results for comparison with the specific migration limit (SML). The calculator calculates the maximum acceptable specific migration under the given experime......The EURL-NRL-FCM Taskforce on the Fourth Amendment of the Plastic Directive 2002/72/EC developed a calculator for the correction of the test results for comparison with the specific migration limit (SML). The calculator calculates the maximum acceptable specific migration under the given...... experimental conditions in food or food stimulant and indicates whether the test result is in compliance with the legislation. This calculator includes the Fat Reduction Factor, the simulant D Reduction Factor and the factor of the difference in surface-to-volume ratio between test and real food contact....

Measurement and correlation of solubility of ciclesonide in seven pure organic solvents

International Nuclear Information System (INIS)

Zhou, Lina; Yin, Qiuxiang; Guo, Zhiqiang; Lu, Haijiao; Liu, Mingyan; Chen, Wei; Hou, Baohong

2017-01-01

Highlights: • The solubility of ciclesonide in seven pure organic solvents was determined by gravimetric method. • The solubility order was interpreted by virtue of density function theory (DFT). • The experimental solubility of ciclesonide was correlated by four thermodynamic models. • Mixing thermodynamic properties of ciclesonide were calculated and discussed. - Abstract: The solubility of ciclesonide in seven organic solvents (ethanol, 2-propanol, 1-propanol, 1-butanol, acetonitrile, toluene and ethyl acetate) in the temperature range from 278.15 K to 313.15 K was measured by gravimetrical method under atmospheric pressure. The results indicate that the solubility of ciclesonide increases with elevating temperature in all investigated solvents. The solubility order in different solvents was interpreted through comparing interaction force between solute and solvent molecules by virtue of density function theory (DFT). Thermodynamic equations including the modified Apelblat equation, λh equation, Wilson equation and NRTL equation are all suitable to correlate the solubility results. Based on the Wilson equation, the thermodynamic parameters from the mixing process are calculated, and the results indicate the mixing process of ciclesonide in the selected pure solvents is spontaneous and entropy-driven.

Preliminary considerations concerning actinide solubilities

International Nuclear Information System (INIS)

Newton, T.W.; Bayhurst, B.P.; Daniels, W.R.; Erdal, B.R.; Ogard, A.E.

1980-01-01

Work at the Los Alamos Scientific Laboratory on the fundamental solution chemistry of the actinides has thus far been confined to preliminary considerations of the problems involved in developing an understanding of the precipitation and dissolution behavior of actinide compounds under environmental conditions. Attempts have been made to calculate solubility as a function of Eh and pH using the appropriate thermodynamic data; results have been presented in terms of contour maps showing lines of constant solubility as a function of Eh and pH. Possible methods of control of the redox potential of rock-groundwater systems by the use of Eh buffers (redox couples) is presented

An analysis of confidence limit calculations used in AAPM Task Group No. 119

International Nuclear Information System (INIS)

Knill, Cory; Snyder, Michael

2011-01-01

Purpose: The report issued by AAPM Task Group No. 119 outlined a procedure for evaluating the effectiveness of IMRT commissioning. The procedure involves measuring gamma pass-rate indices for IMRT plans of standard phantoms and determining if the results fall within a confidence limit set by assuming normally distributed data. As stated in the TG report, the assumption of normally distributed gamma pass rates is a convenient approximation for commissioning purposes, but may not accurately describe the data. Here the authors attempt to better describe gamma pass-rate data by fitting it to different distributions. The authors then calculate updated confidence limits using those distributions and compare them to those derived using TG No. 119 method. Methods: Gamma pass-rate data from 111 head and neck patients are fitted using the TG No. 119 normal distribution, a truncated normal distribution, and a Weibull distribution. Confidence limits to 95% are calculated for each and compared. A more general analysis of the expected differences between the TG No. 119 method of determining confidence limits and a more time-consuming curve fitting method is performed. Results: The TG No. 119 standard normal distribution does not fit the measured data. However, due to the small range of measured data points, the inaccuracy of the fit has only a small effect on the final value of the confidence limits. The confidence limits for the 111 patient plans are within 0.1% of each other for all distributions. The maximum expected difference in confidence limits, calculated using TG No. 119's approximation and a truncated distribution, is 1.2%. Conclusions: A three-parameter Weibull probability distribution more accurately fits the clinical gamma index pass-rate data than the normal distribution adopted by TG No. 119. However, the sensitivity of the confidence limit on distribution fit is low outside of exceptional circumstances.

Solubility of gallic acid in liquid mixtures of (ethanol + water) from (293.15 to 318.15) K

International Nuclear Information System (INIS)

Noubigh, Adel; Jeribi, Chokri; Mgaidi, Arbi; Abderrabba, Manef

2012-01-01

Graphical abstract: Solubility of gallic acid vs the mole fraction of ethanol (0.0 to 1) on a solute-free basis in ethanol + water at different temperatures/K. □, 293.15; Δ, 298.15; ◊, 303.15; line calculated by equation. Highlights: ► Solubilities of gallic acid in binary mixtures were determined over the temperatures range (293.15 to 318.15) K. ► The gallic acid solubility in mixed solvents presents a maximum-solubility effect. ► Two empirical equations were proposed to correlate the solubility Data. ► The thermodynamic properties were determined. - Abstract: The solubility of gallic acid in (water + ethanol) binary solvents was determined from (293.15 to 318.15) K at atmospheric pressure using a thermostatted reactor and UV/vis spectrophotometer analysis. The effects of binary solvents composition and temperature on the solubility were discussed. It was found that gallic acid solubility in (water + ethanol) mixed solvents presents a maximum-solubility effect. Two empirical equations were proposed to correlate the solubility data. The calculated solubilities show good agreement with the experimental data within the studied temperature range. Using the experimentally measured solubilities, the thermodynamic properties of dissolution of the gallic acid such as Gibbs energy (Δ sol G°), molar enthalpy of dissolution (Δ sol H°), and molar entropy of dissolution (Δ sol S°) were calculated.

Discussion on the methods for calculation release limits for low-level radioactive waste

International Nuclear Information System (INIS)

Cao Fengbo; Liu Xiaochao

2012-01-01

The release request for low-level radioactive waste are briefly described in this paper. Associating with the conditions of low-level radioactive waste of some radioactive waste processing station, the methods and gist for calculating release limits for low-level radioactive waste with national release limits and annual effective dose limit for the public or the occupation are discussed. Then release limits for the low-level radioactive waste are also proposed. (authors)

Overview of milling techniques for improving the solubility of poorly water-soluble drugs

Directory of Open Access Journals (Sweden)

Zhi Hui Loh

2015-07-01

Full Text Available Milling involves the application of mechanical energy to physically break down coarse particles to finer ones and is regarded as a “top–down” approach in the production of fine particles. Fine drug particulates are especially desired in formulations designed for parenteral, respiratory and transdermal use. Most drugs after crystallization may have to be comminuted and this physical transformation is required to various extents, often to enhance processability or solubility especially for drugs with limited aqueous solubility. The mechanisms by which milling enhances drug dissolution and solubility include alterations in the size, specific surface area and shape of the drug particles as well as milling-induced amorphization and/or structural disordering of the drug crystal (mechanochemical activation. Technology advancements in milling now enable the production of drug micro- and nano-particles on a commercial scale with relative ease. This review will provide a background on milling followed by the introduction of common milling techniques employed for the micronization and nanonization of drugs. Salient information contained in the cited examples are further extracted and summarized for ease of reference by researchers keen on employing these techniques for drug solubility and bioavailability enhancement.

Volume calculation from limited number of MR imaging sections

International Nuclear Information System (INIS)

Wang, J.; Mezrich, R.; Sebok, D.

1988-01-01

Magnetic resonance imaging is an accurate and noninvasive way to obtain cardiac geometrical information. For the quantification of left ventricular dynamic parameters, sections are taken along the long axis of the ventricle. Due to the limited number of sections that can be obtained in a reasonable amount of scanning time, the estimation of longitudinal dimension is usually the cause of error in volume calculation. The starting and ending sections are best estimated by guidance of the short axis cuts. This can only guarantee first-order accuracy. Simpson's rule for summation of areas to calculate volume, which is the commonly used method, assumes an accurate knowledge of the starting and ending points of integration. When this assumption is not perfectly met, Simpson's rule tends to unsystemically over- or underestimate the true volume. Due to this concern, some researchers adopt the images from the short axis cut to aid the volume calculation. This can improve the accuracy, but makes the already long scanning time longer. The authors have derived a method of extrapolation and intrapolation based on no more information than usually available to correct the volume over- or underestimated by the Simpson's rule

Thermodynamic evaluation of Cu-H-O-S-P system - Phase stabilities and solubilities for OFP-copper

Energy Technology Data Exchange (ETDEWEB)

Magnusson, Hans; Frisk, Karin [Swerea KIMAB, Kista (Sweden)

2013-04-15

A thermodynamic evaluation for Cu-H-O-S-P has been made, with special focus on the phase stabilities and solubilities for OFP-copper. All binary systems including copper have been reviewed. Gaseous species and stoichiometric crystalline phases have been included for higher systems. Sulphur in OFP-copper will be found in sulphides. The sulphide can take different morphologies but constant stoichiometry Cu{sub 2}S. The solubility of sulphur in FCC-copper reaches ppm levels already at 550 deg C and decreases with lower temperature. No phosphorus-sulphide will be stable, although the copper sulphide can be replaced by copper sulphates at high partial pressure oxygen like in the oxide scale. Phosphorus has a high affinity to oxygen, and phosphorus oxide P{sub 4}O{sub 10} and copper phosphates (Cu{sub 2}P{sub 2}O{sub 7} and Cu{sub 3}(PO{sub 4}){sub 2}) are all more stable than copper oxide Cu{sub 2}O. With hydrogen present at atmospheric pressure, copper phosphates Cu{sub 2}P{sub 2}O{sub 7} and Cu{sub 3}(P{sub 2}O{sub 6}OH){sub 2} are both more stable than water vapour or aqueous water at temperatures below 400 deg C. At high pressure conditions, the copper phosphates can be reduced giving water. However, the phosphates are still more stable than water vapour. The solubility limit of phosphorus in FCC-copper at 25 deg C is 510 ppm, in equilibrium with copper phosphide Cu{sub 3}P. The major part of phosphorus in OFP-copper will be in solid solution. Oxygen in FCC-copper has a very low solubility. In the presence of a strong oxide forming element such as phosphorus in OFP-copper, the solubility decreases even more. Copper oxides will become stable first when all phosphorus has been consumed, which takes place at twice the phosphorus content, calculated in weight. Hydrogen has a low solubility in copper, calculated as 0.1 ppm at 675 deg C. No crystalline hydrogen phase has been found stable at atmospheric pressures and above 400 deg C. At lower temperatures the hydrogen

Solubility of magnetite in coolant of NPP boiling reactor

International Nuclear Information System (INIS)

Zarembo, V.I.; Kritskij, V.G.; Slobodov, A.A.; Puchkov, L.V.

1988-01-01

To improve water-chemical NPP regimes calculations of iron solubility up to 600 K temperature in Fe 3 O 4 -H 2 O-O 2 and Fe(OH) 3 -H 2 O systems are performed using a system of selected and consistent values of thermal constants of various chemical iron forms in standard aqueous solution state. Calculations have shown that up to 423 K in aqueous medium containing oxygen, magnetite is unstable and is oxidized first up to Fe(OH) 3 and then - up to Fe OOH and Fe 2 O 3 . Calculations complying with experimental data have demonstrated the presence of maximum on the curve solubility-temperature in desalinized water containing 10 μkg/kg of oxygen. A sequence of processes of oxygen effect on water regime and corrosion prduct deposition in a condensate-feed circuit of NPP boiling reactor is proposed. It is proved that under oxygen water chemistry of condensate-feed circuit after magnetite transfomation into gematite, reduction of soluble iron form inlet to reactor loop occurs, which allows one to expect reduction of γ-radiation dose rate buildup around the primary loop pipelines

Solubilities of benzoic acid in binary (benzyl alcohol + benzaldehyde) solvent mixtures

International Nuclear Information System (INIS)

Wang, Hui; Wang, Qinbo; Xiong, Zhenhua; Chen, Chuxiong; Shen, Binwei

2015-01-01

Highlights: • Solubilities of benzoic acid in (benzyl alcohol + benzaldehyde) mixtures were measured at 1 atm. • The experimental temperature ranges at (298.35 to 355.65) K. • Effects of benzyl alcohol mass concentration at (0.00 to 1.00) on the solubilities of benzoic acid were studied. • The experimental data were correlated with NRTL model. • Thermodynamic functions of dissolution of benzoic acid in (benzyl alcohol + benzaldehyde) mixtures were discussed. - Abstract: The solubility of benzoic acid in binary (benzyl alcohol + benzaldehyde) solvent mixtures was measured at temperature from (298.35 to 355.65) K and atmospheric pressure. The measured solubility increases with the increasing temperature at constant solvent composition. The effects of mass fraction benzaldehyde in the solvent mixtures at (0.0 to 1.00) on the solubility were studied. The measured solubility decreases with the increasing mass fraction of benzaldehyde. The experimental results were correlated with the non-random two-liquid (NRTL) equations, and good agreement between the correlated and the experimental values was obtained. Thermodynamic functions for the solution of benzoic acid in binary (benzyl alcohol + benzaldehyde) solvent mixtures were calculated with the van’t Hoff plot. The apparent dissolution Gibbs free energy change was also calculated

Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions.

Science.gov (United States)

Khayet, Mohamed; Fernández, Victoria

2012-11-14

Most aerial plant parts are covered with a hydrophobic lipid-rich cuticle, which is the interface between the plant organs and the surrounding environment. Plant surfaces may have a high degree of hydrophobicity because of the combined effects of surface chemistry and roughness. The physical and chemical complexity of the plant cuticle limits the development of models that explain its internal structure and interactions with surface-applied agrochemicals. In this article we introduce a thermodynamic method for estimating the solubilities of model plant surface constituents and relating them to the effects of agrochemicals. Following the van Krevelen and Hoftyzer method, we calculated the solubility parameters of three model plant species and eight compounds that differ in hydrophobicity and polarity. In addition, intact tissues were examined by scanning electron microscopy and the surface free energy, polarity, solubility parameter and work of adhesion of each were calculated from contact angle measurements of three liquids with different polarities. By comparing the affinities between plant surface constituents and agrochemicals derived from (a) theoretical calculations and (b) contact angle measurements we were able to distinguish the physical effect of surface roughness from the effect of the chemical nature of the epicuticular waxes. A solubility parameter model for plant surfaces is proposed on the basis of an increasing gradient from the cuticular surface towards the underlying cell wall. The procedure enabled us to predict the interactions among agrochemicals, plant surfaces, and cuticular and cell wall components, and promises to be a useful tool for improving our understanding of biological surface interactions.

Solubility of actinides and surrogates in nuclear glasses; Solubilite des actinides et de leurs simulants dans les verres nucleaires. Limites d'incorporation et comprehension des mecanismes

Energy Technology Data Exchange (ETDEWEB)

Lopez, Ch

2003-07-01

The nuclear wastes are currently incorporated in borosilicate glass matrices. The resulting glass must be perfectly homogeneous. The work discussed here is a study of actinide (thorium and plutonium) solubility in borosilicate glass, undertaken to assess the extent of actinide solubility in the glass and to understand the mechanisms controlling actinide solubilization. Glass specimens containing; actinide surrogates were used to prepare and optimize the fabrication of radioactive glass samples. These preliminary studies revealed that actinide Surrogates solubility in the glass was enhanced by controlling the processing temperature, the dissolution kinetic of the surrogate precursors, the glass composition and the oxidizing versus reducing conditions. The actinide solubility was investigated in the borosilicate glass. The evolution of thorium solubility in borosilicate glass was determined for temperatures ranging from 1200 deg C to 1400 deg C.Borosilicate glass specimens containing plutonium were fabricated. The experimental result showed that the plutonium solubility limit ranged from 1 to 2.5 wt% PuO{sub 2} at 1200 deg C. A structural approach based on the determination of the local structure around actinides and their surrogates by EXAFS spectroscopy was used to determine their structural role in the glass and the nature of their bonding with the vitreous network. This approach revealed a correlation between the length of these bonds and the solubility of the actinides and their surrogates. (author)

Solubility study of Tc(IV) oxides

International Nuclear Information System (INIS)

Liu, D.J.; Fan, X.H.

2005-01-01

The deep geological disposal of the high level radioactive wastes is expected to be a safer disposal method in most countries. The long-lived fission product 99 Tc is present in large quantities in nuclear wastes and its chemical behavior in aqueous solution is of considerable interest. Under oxidizing conditions technetium exists as the anionic species TcO 4 - whereas under the reducing conditions, expected to exist in a deep geological repository, it is generally predicted that technetium will be present as TcO 2 ·nH 2 O. Hence, the mobility of Tc(IV) in reducing groundwater may be limited by the solubility of TcO 2 ·nH 2 O under these conditions. Due to this fact it is important to investigate the solubility of TcO 2 ·nH 2 O. The solubility determines the release of radionuclides from waste form and is used as a source term in radionuclide migration analysis in performance assessment of radioactive waste repository. Technetium oxide was prepared by reduction of a technetate solution with Sn 2 + . The solubility of Tc(IV) oxide has been determined in simulated groundwater and redistilled water under aerobic and anaerobic conditions. The effects of pH and CO 3 2- concentration of solution on solubility of Tc(IV) oxide were studied. The concentration of total technetium and Tc(IV) species in the solutions were periodically determined by separating the oxidized and reduced technetium species using a solvent extraction procedure and counting the beta activity of the 99 Tc with a liquid scintillation counter. The experimental results show that the rate of oxidation of Tc(IV) in simulated groundwater and redistilled water is about (1.49-1.86) x 10 -9 mol/(L·d) under aerobic conditions, but Tc(IV) in simulated groundwater and redistilled water is not oxidized under anaerobic conditions. Under aerobic or anaerobic conditions the solubility of Tc(IV) oxide in simulated groundwater and redistilled water is equal on the whole after centrifugation or ultrafiltration. The

Prediction of aqueous and nonaqueous solubilities of chemicals with environmental interest by UNIFAC

International Nuclear Information System (INIS)

Kan, A.T.; Tomson, M.B.

1995-01-01

This paper is to investigate the accuracy and precision of predicting the aqueous and non-aqueous solubilities of a vast number of chemicals with significant environmental roles using the latest version of UNIFAC group interaction parameters. A few critical measurements to test specific UNIFAC calculations of nonaqueous solubilities are also reported. The chemicals included in the calculation have aqueous solubilities that span eleven orders of magnitude. Good agreement was observed between the UNIFAC predicted and literature reported aqueous solubilities for eleven groups of compounds. Similarly, UNIFAC successfully predicts the co-solvency of PCB in methanol/water solutions. The error between predicted and literature reported aqueous solubilities was larger for three groups of chemicals: long chain alkanes, phthalates, and chlorinated alkenes. The average absolute error in UNIFAC precision of aqueous solubilities is about 0.5 log units, but the average absolute error is only about 0.2 log units for chlorinated aromatic compounds in organic solvents. The application of UNIFAC approach to predict the fate of hydrocarbons and PCBs in soil column flushing, cosolvency and in natural gas pipeline liquids will be discussed

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.

Biocompatible choline based ionic salts: Solubility in short-chain alcohols

International Nuclear Information System (INIS)

Lopes, Joana M.; Paninho, Ana B.; Môlho, Marta F.; Nunes, Ana V.M.; Rocha, Angelo; Lourenço, Nuno M.T.; Najdanovic-Visak, Vesna

2013-01-01

Highlights: • Biocompatible ionic liquids based on choline esters were synthesized in this work. • Solubility of choline and choline esters based ionic salt in alcohols were measured. • Activity coefficients were calculated. • Experimental data were correlated by means of the semi-empirical Grant equation. -- Abstract: In this work, we report data on solubility of choline chloride and choline acetate in short-chain linear alcohols (ethanol, 1-propanol and 1-butanol) at various temperatures. Furthermore, we synthesize two choline derivatives: hydrogen choline chloride glutarate ([CholGlut][Cl]) and hydrogen choline chloride succinate ([CholSucc][Cl]). Their characterization and solubility in short-chain alcohols as a function of temperature are also included. Activity coefficients were calculated and their comparisons with ideal solutions were discussed. The experimental data were correlated successfully by means of the semi-empirical Grant equation

Study of N-cinnamoylphenylhydroxylaminate solubility in water and organic solvents

International Nuclear Information System (INIS)

Pilipenko, A.T.; Shpak, Eh.A.; Samchuk, A.I.

1975-01-01

The composition of complexes of N-cinnamoylphenylhydroxylamine with copper, cadmium, lead, indium, iron, gallium, titanium, zirconium, hafnium, niobium, tantalum, tungsten, molybdenum and vanadium was determined. The solubility products of the N-cinnamoylphenylhydroxylaminates of copper, cadmium, indium, gallium and iron were determined by the method of measuring the solubility of precipitates in acid. The solubility of N-cinnamoylphenylhydroxalaminates of cadmium, indium, iron, titanium, zirconium, hafnium, niobium, tantalum, vanadium, molybdenum and tungsten in organic solvents was studied. Two-phase constants for the stability of the complexes were calculated. (author)

Implementation of upper limit calculation for a poisson variable by bayesian approach

International Nuclear Information System (INIS)

Zhu Yongsheng

2008-01-01

The calculation of Bayesian confidence upper limit for a Poisson variable including both signal and background with and without systematic uncertainties has been formulated. A Fortran 77 routine, BPULE, has been developed to implement the calculation. The routine can account for systematic uncertainties in the background expectation and signal efficiency. The systematic uncertainties may be separately parameterized by a Gaussian, Log-Gaussian or flat probability density function (pdf). Some technical details of BPULE have been discussed. (authors)

Effect of amides on lithium tetraborate solubility

Energy Technology Data Exchange (ETDEWEB)

Tsekhanskij, R S; Skvortsov, V C; Molodkin, A K; Sadetdi-pov, Sh V [Chuvashskij Gosudarstvennyj Pedagogicheskij Inst., Cheboksary (USSR); Universitet Druzhby Narodov, Moscow (USSR))

1983-03-01

Using the methods of solubility, densi- and refractometry at 25 deg C, it has been established that the systems lithium tetraborate-formamide (acetamide, dimethyl-formamide)-water are of a simple eutonic type. Amides decrease the salt solubility. Lyotropic effect, as calculated for molar concentrations (-Lsub(M)) relative to the absolute value, increases from formamide to dimethyl-formamide. The sequence is determined by the fact that, when there is one or two hydrophilic methyl groups in amide molecules which are in contact with tetraborate, they decrease the hydration energy of lithium cations.

Effect of amides on lithium tetraborate solubility

International Nuclear Information System (INIS)

Tsekhanskij, R.S.; Skvortsov, V.C.; Molodkin, A.K.; Sadetdi- pov, Sh.V.

1983-01-01

Using the methods of solubility, densi- and refractometry at 25 deg C, it has been established that the systemS lithium tetraborate-formamide (acetamide, dimethyl-formamide)-water are of a simple eutonic type. Amides decrease the salt solubility. Lyotropic effect, as calculated for molar concentrations (-Lsub(M)) relative to the absolute value, increases from formamide to dimethylformamide. The sequence is determined by the fact that, when there is one or two hydrophilic methyl groups in amide molecules which are in contact with tetraborate, they decrease the hydration energy of lithium cations

Limited solubility of iron in the Sun's interior

International Nuclear Information System (INIS)

Pollock, E.L.; Alder, B.J.

1978-01-01

Stripped iron nuclei in a hydrogen plasma under central solar conditions, according to the classical Debye-Huckel model, would undergo phase separation for concentrations well below the cosmic abundance value. The higher concentration corrections, needed to characterise the iron-rich phase, lead to enhanced solubility for a simplified model where the electrons form a uniform background. Support for an iron-rich phase coalescing in the solar interior requires more accurate treatment of bound and partially bound electrons in such a mixture. The results of the Debye-Huckel model where the electrons are treated discretely and as a continuum, are reported here and support the possibility of phase separation. The physical cause of that phase separation is simply that the potential energy is lower in the separated phase than in the mixture because the local charge neutralisation is much better satisfied in the two separated phases. (author)

Solubility and stability of inorganic carbonates

International Nuclear Information System (INIS)

Taylor, P.

1987-01-01

The chemistry of inorganic carbonates is reviewed, with emphasis on solubility and hydrolytic stability, in order to identify candidate waste forms for immobilization and disposal of 14 C. At present, CaCO 3 and BaCO 3 are the two most widely favoured wasted forms, primarily because they are the products of proven CO 2 -scrubbing technology. However, they have relatively high solubilities in non-alkaline solutions, necessitating care in selecting and assessing an appropriate disposal environment. Three compounds with better solubility characteristics in near-neutral waters are identified: bismutite, (BiO) 2 CO 3 ; hydrocerussite, Pb 3 (OH) 2 (CO 3 ) 2 ; and rhodochrosite, MnCO 3 . Some of the limitations of each of these alternative waste forms are discussed

Analysis of chemical concepts as the basic of virtual laboratory development and process science skills in solubility and solubility product subject

Science.gov (United States)

Syafrina, R.; Rohman, I.; Yuliani, G.

2018-05-01

This study aims to analyze the concept characteristics of solubility and solubility products that will serve as the basis for the development of virtual laboratory and students' science process skills. Characteristics of the analyzed concepts include concept definitions, concept attributes, and types of concepts. The concept analysis method uses concept analysis according to Herron. The results of the concept analysis show that there are twelve chemical concepts that become the prerequisite concept before studying the solubility and solubility and five core concepts that students must understand in the solubility and Solubility product. As many as 58.3% of the definitions of the concepts contained in high school textbooks support students' science process skills, the rest of the definition of the concept is memorized. Concept attributes that meet three levels of chemical representation and can be poured into a virtual laboratory have a percentage of 66.6%. Type of concept, 83.3% is a concept based on principle; and 16.6% concepts that state the process. Meanwhile, the science process skills that can be developed based on concept analysis are the ability to observe, calculate, measure, predict, interpret, hypothesize, apply, classify, and inference.

Universality, marginal operators, and limit cycles

International Nuclear Information System (INIS)

Glazek, Stanislaw D.; Wilson, Kenneth G.

2004-01-01

The universality of renormalization-group limit-cycle behavior is illustrated with a simple discrete Hamiltonian model. A nonperturbative renormalization-group equation for the model is soluble analytically at criticality and exhibits one marginal operator (made necessary by the limit cycle) and an infinite set of irrelevant operators. Relevant operators are absent. The model exhibits an infinite series of bound-state energy eigenvalues. This infinite series approaches an exact geometric series as the eigenvalues approach zero--also a consequence of the limit cycle. Wegner's eigenvalues for irrelevant operators are calculated generically for all choices of parameters in the model. We show that Wegner's eigenvalues are independent of location on the limit cycle, in contrast with Wegner's operators themselves, which vary depending on their location on the limit cycle. An example is then used to illustrate numerically how one can tune the initial Hamiltonian to eliminate the first two irrelevant operators. After tuning, the Hamiltonian's bound-state eigenvalues converge much more quickly than otherwise to an exact geometric series

Solubility of magnetite in high temperature water and an approach to generalized solubility computations

International Nuclear Information System (INIS)

Dinov, K.; Ishigure, K.; Matsuura, C.; Hiroishi, D.

1993-01-01

Magnetite solubility in pure water was measured at 423 K in a fully teflon-covered autoclave system. A fairly good agreement was found to exist between the experimental data and calculation results obtained from the thermodynamical model, based on the assumption of Fe 3 O 4 dissolution and Fe 2 O 3 deposition reactions. A generalized thermodynamical approach to the solubility computations under complex conditions on the basis of minimization of the total system Gibbs free energy was proposed. The forms of the chemical equilibria were obtained for various systems initially defined and successfully justified by the subsequent computations. A [Fe 3+ ] T -[Fe 2+ ] T phase diagram was introduced as a tool for systematic understanding of the magnetite dissolution phenomena in pure water and under oxidizing and reducing conditions. (orig.)

Calculating effective diffusivities in the limit of vanishing molecular diffusion

International Nuclear Information System (INIS)

Pavliotis, G.A.; Stuart, A.M.; Zygalakis, K.C.

2009-01-01

In this paper we study the problem of the numerical calculation (by Monte Carlo methods) of the effective diffusivity for a particle moving in a periodic divergent-free velocity field, in the limit of vanishing molecular diffusion. In this limit traditional numerical methods typically fail, since they do not represent accurately the geometry of the underlying deterministic dynamics. We propose a stochastic splitting method that takes into account the volume-preserving property of the equations of motion in the absence of noise, and when inertial effects can be neglected. An extension of the method is then proposed for the cases where the noise has a non-trivial time-correlation structure and when inertial effects cannot be neglected. The method of modified equations is used to explain failings of Euler-based methods. The new stochastic geometric integrators are shown to outperform standard Euler-based integrators. Various asymptotic limits of physical interest are investigated by means of numerical experiments, using the new integrators

Solubility of xenon in amino-acid solutions. II. Nine less-soluble amino acids

Science.gov (United States)

Kennan, Richard P.; Himm, Jeffrey F.; Pollack, Gerald L.

1988-05-01

Ostwald solubility (L) of xenon gas, as the radioisotope 133Xe, has been measured as a function of solute concentration, at 25.0 °C, in aqueous solutions of nine amino acids. The amino-acid concentrations investigated covered much of their solubility ranges in water, viz., asparagine monohydrate (0-0.19 M), cysteine (0-1.16 M), glutamine (0-0.22 M), histidine (0-0.26 M), isoleucine (0-0.19 M), methionine (0-0.22 M), serine (0-0.38 M), threonine (0-1.4 M), and valine (0-0.34 M). We have previously reported solubility results for aqueous solutions of six other, generally more soluble, amino acids (alanine, arginine, glycine, hydroxyproline, lysine, and proline), of sucrose and sodium chloride. In general, L decreases approximately linearly with increasing solute concentration in these solutions. If we postulate that the observed decreases in gas solubility are due to hydration, the results under some assumptions can be used to calculate hydration numbers (H), i.e., the number of H2O molecules associated with each amino-acid solute molecule. The average values of hydration number (H¯) obtained at 25.0 °C are 15.3±1.5 for asparagine, 6.8±0.3 for cysteine, 11.5±1.1 for glutamine, 7.3±0.7 for histidine, 5.9±0.4 for isoleucine, 10.6±0.8 for methionine, 11.2±1.3 for serine, 7.7± 1.0 for threonine, and 6.6±0.6 for valine. We have also measured the temperature dependence of solubility L(T) from 5-40 °C for arginine, glycine, and proline, and obtained hydration numbers H¯(T) in this range. Between 25-40 °C, arginine has an H¯ near zero. This may be evidence for an attractive interaction between xenon and arginine molecules in aqueous solution.

Calculation of amorphous silica solubilities at 25° to 300°C and apparent cation hydration numbers in aqueous salt solutions using the concept of effective density of water

Science.gov (United States)

Fournier, Robert O.; Williams, Marshall L.

1983-01-01

The solubility of amorphous silica in aqueous salt solutions at 25° to 300°C can be calculated using information on its solubility in pure water and a model in which the activity of water in the salt solution is defined to equal the effective density. pe, of “free” water in that solution. At temperatures of 100°C and above, pe closely equals the product of the density of the solution times the weight fraction of water in the solution. At 25°C, a correction parameter must be applied to pe that incorporates a term called the apparent cation hydration number, h. Because of the many assumptions and other uncertainties involved in determining values of h, by the model used here, the reported numbers are not necessarily real hydration numbers even though they do agree with some published values determined by activity and diffusion methods. Whether or not h is a real hydration number, it would appear to be useful in its inclusion within a more extensive activity coefficient term that describes the departure of silica solubilities in concentrated salt solutions from expected behavior according to the model presented here. Values of h can be calculated from measured amorphous silica solubilities in salt solutions at 25°C provided there is no complexing of dissolved silica with the dissolved salt, or if the degree of complexing is known. The previously postulated aqueous silica-sulfate complexing in aqueous Na2SO4 solutions is supported by results of the present effective density of water model

Solubility of corrosion products of plain steel in oxygen-containing water solutions at high parameters

International Nuclear Information System (INIS)

Martynova, O.I.; Samojlov, Yu.F.; Petrova, T.I.; Kharitonova, N.L.

1983-01-01

Technique for calculation of solubility of iron corrosion products in oxygen-containing aqueous solutions in the 298-573 K temperature range is presented. Solubility of corrosion products of plain steel in deeply-desalinizated water in the presence of oxygen for the such range of the temperatures is experimentally determined. Rather good convergence between calculated and experimental data is noted

Dose calculations for intakes of ore dust

International Nuclear Information System (INIS)

O'Brien, R.S.

1998-08-01

This report describes a methodology for calculating the committed effective dose for mixtures of radionuclides, such as those which occur in natural radioactive ores and dusts. The formulae are derived from first principles, with the use of reasonable assumptions concerning the nature and behaviour of the radionuclide mixtures. The calculations are complicated because these 'ores' contain a range of particle sizes, have different degrees of solubility in blood and other body fluids, and also have different biokinetic clearance characteristics from the organs and tissues in the body. The naturally occurring radionuclides also tend to occur in series, i.e. one is produced by the radioactive decay of another 'parent' radionuclide. The formulae derived here can be used, in conjunction with a model such as LUDEP, for calculating total dose resulting from inhalation and/or ingestion of a mixture of radionuclides, and also for deriving annual limits on intake and derived air concentrations for these mixtures

Calculation of the detection limits for radionuclides identified in gamma-ray spectra based on post-processing peak analysis results.

Science.gov (United States)

Korun, M; Vodenik, B; Zorko, B

2018-03-01

A new method for calculating the detection limits of gamma-ray spectrometry measurements is presented. The method is applicable for gamma-ray emitters, irrespective of the influences of the peaked background, the origin of the background and the overlap with other peaks. It offers the opportunity for multi-gamma-ray emitters to calculate the common detection limit, corresponding to more peaks. The detection limit is calculated by approximating the dependence of the uncertainty in the indication on its value with a second-order polynomial. In this approach the relation between the input quantities and the detection limit are described by an explicit expression and can be easy investigated. The detection limit is calculated from the data usually provided by the reports of peak-analyzing programs: the peak areas and their uncertainties. As a result, the need to use individual channel contents for calculating the detection limit is bypassed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

Science.gov (United States)

Appelo, C. A. J.; Parkhurst, D. L.; Post, V. E. A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich-Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson-Kirkham-Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye-Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich-Rosenfeld equation were fitted by least-squares on measured solution densities. The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng-Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the

DEPENDENCY OF SULFATE SOLUBILITY ON MELT COMPOSITION AND MELT POLYMERIZATION

International Nuclear Information System (INIS)

JANTZEN, CAROL M.

2004-01-01

Sulfate and sulfate salts are not very soluble in borosilicate waste glass. When sulfate is present in excess it can form water soluble secondary phases and/or a molten salt layer (gall) on the melt pool surface which is purported to cause steam explosions in slurry fed melters. Therefore, sulfate can impact glass durability while formation of a molten salt layer on the melt pool can impact processing. Sulfate solubility has been shown to be compositionally dependent in various studies, (e.g. , B2O3, Li2O, CaO, MgO, Na2O, and Fe2O3 were shown to increase sulfate solubility while Al2O3 and SiO2 decreased sulfate solubility). This compositional dependency is shown to be related to the calculated melt viscosity at various temperatures and hence the melt polymerization

Impurity transport calculations for the limiter shadow region of a tokamak

International Nuclear Information System (INIS)

Claassen, H.A.; Repp, H.

1981-01-01

Impurity transport calculations are presented for the scrape-off layer of a tokamak with a poloidal ring limiter. The theory is based on the drift-kinetic equations for the impurity ions in their different ionization states. It is developed in the limit of low impurity concentrations under due consideration of electron impact ionization, Coulomb collisions with hydrogen ions streaming onto a neutralizing surface, a convection along the magnetic field, and a radial drift. The background plasma and the impurity sources at the walls enter the theory as input parameters. Numerical results are given for the radial profiles of density, temperature, particle flux, and energy flux of wall-released impurity ions as well as for the screening efficiency of the scrape-off layer neglecting impurity re-emission from the limiter. (author)

Solubility and viscosity for CO_2 capture process using MEA promoted DEAE aqueous solution

International Nuclear Information System (INIS)

Fu, Dong; Wang, LeMeng; Zhang, Pan; Mi, ChenLu

2016-01-01

Highlights: • Solubility of CO_2 in MEA promoted DEAE aqueous solution was measured. • Mass fraction and temperature dependences of solubility were illustrated. • Viscosities of carbonated MEA–DEAE solutions were measured and calculated. • Temperature, mass fraction and CO_2 loading dependences of viscosity were illustrated. - Abstract: The saturated solubility of CO_2 in monoethanolamine (MEA) promoted 2-diethylaminoethanol (DEAE) aqueous solution was investigated at temperatures ranging from (303.2 to 323.2) K. The mass fraction and temperature dependences of the saturated solubility and CO_2 loading are illustrated. The viscosities of both CO_2-unloaded and CO_2-loaded DEAE–MEA aqueous solutions were measured and then calculated by using the Weiland equation. The effects of temperature, mass fraction and CO_2 loading on viscosities are demonstrated.

Dissolution and solubility behavior of fenofibrate in sodium lauryl sulfate solutions.

Science.gov (United States)

Granero, Gladys E; Ramachandran, Chandrasekharan; Amidon, Gordon L

2005-10-01

The solubility of fenofibrate in pH 6.8 McIlvaine buffers containing varying concentrations of sodium lauryl sulfate was determined. The dissolution behavior of fenofibrate was also examined in the same solutions with rotating disk experiments. It was observed that the enhancement in intrinsic dissolution rate was approximately 500-fold and the enhancement in solubility was approximately 2000-fold in a pH 6.8 buffer containing 2% (w/v) sodium lauryl sulfate compared to that in buffer alone. The micellar solubilization equilibrium coefficient (k*) was estimated from the solubility data and found to be 30884+/-213 L/mol. The diffusivity for the free solute, 7.15x10(-6) cm2/s, was calculated using Schroeder's additive molal volume estimates and Hayduk-Laurie correlation. The diffusivity of the drug-loaded micelle, estimated from the experimental solubility and dissolution data and the calculated value for free solute diffusivity, was 0.86x10(-6) cm2/s. Thus, the much lower enhancement in dissolution of fenofibrate compared to its enhancement in solubility in surfactant solutions appears to be consistent with the contribution to the total transport due to enhanced micellar solubilization as well as a large decrease (approximately 8-fold) in the diffusivity of the drug-loaded micelle.

Solubility of pllutonium in alkaline salt solutions

International Nuclear Information System (INIS)

Hobbs, D.T.; Edwards, T.B.

1993-01-01

Plutonium solubility data from several studies have been evaluated. For each data set, a predictive model has been developed where appropriate. In addition, a statistical model and corresponding prediction intervals for plutonium solubility as a quadratic function of the hydroxide concentration have been developed. Because of the wide range of solution compositions, the solubility of plutonium can vary by as much as three orders of magnitude for any given hydroxide concentration and still remain within the prediction interval. Any nuclear safety assessments that depend on the maximum amount of plutonium dissolved in alkaline salt solutions should use concentrations at least as great as the upper prediction limits developed in this study. To increase the confidence in the prediction model, it is recommended that additional solubility tests be conducted at low hydroxide concentrations and with all of the other solution components involved. To validate the model for application to actual waste solutions, it is recommended that the plutonium solubilities in actual waste solutions be determined and compared to the values predicted by the quadratic model

Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

Science.gov (United States)

Poncé, Samuel; Margine, Elena R.; Giustino, Feliciano

2018-03-01

We probe the accuracy limit of ab initio calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive calculations of electron and hole mobilities require many-body quasiparticle corrections to band structures and electron-phonon matrix elements, the inclusion of spin-orbit coupling, and an extremely fine sampling of inelastic scattering processes in momentum space. By considering all these factors we obtain excellent agreement with experiment, and we identify the band effective masses as the most critical parameters to achieve predictive accuracy. Our findings set a blueprint for future calculations of carrier mobilities, and pave the way to engineering transport properties in semiconductors by design.

Measurement and correlation of solubility of thiourea in two solvent mixtures from T = (283.15 to 313.15) K

International Nuclear Information System (INIS)

Wang, Yanmeng; Yin, Qiuxiang; Sun, Xiaowei; Bao, Ying; Gong, Junbo; Hou, Baohong; Wang, Yongli; Zhang, Meijing; Xie, Chuang; Hao, Hongxun

2016-01-01

Highlights: • Solubility of thiourea in methanol + ethanol and methanol + propanol was studied. • Experimental and calculated (NIBS/R-K) data are in a good agreement. • Interaction between solute and solvent are calculated by Molecular simulation. • Thermodynamic properties of both dissolving and mixing process are calculated. - Abstract: The solubility data of thiourea in methanol + ethanol mixtures and methanol + n-propanol mixtures were determined from T = (283.15 to 313.15) K by gravimetric method under atmospheric pressure. Effects of solvent composition and temperature on solubility of thiourea were discussed. Molecular simulation results indicate that solubility of thiourea will be influenced by interaction energy and a quantitative conclusion can be drawn from the modeling result. To extend the applicability of the solubility data, experimental solubility data in two kinds of binary solvent mixtures were correlated by the modified Apelblat equation, λ–h equation and (NIBS)/Redlich–Kister model. It was found that all the three models could satisfactorily correlate the experimental data and the (NIBS)/Redlich–Kister model could give better correlation results. Furthermore, thermodynamic properties of dissolving and mixing process of thiourea, including the enthalpy, the Gibbs energy and the entropy, were also calculated and analyzed.

Emerging role of nanocarriers to increase the solubility and bioavailability of curcumin.

Science.gov (United States)

Mohanty, Chandana; Das, Manasi; Sahoo, Sanjeeb K

2012-11-01

Curcumin is a safe, affordable and natural bioactive molecule of turmeric (Curcuma longa). It has gained considerable attention in recent years for its multiple pharmacological activities. However, its optimum pharmaceutical potential has been limited by its lack of aqueous solubility and poor bioavailability. To mitigate the above limitations, recently various nanostructured water-soluble delivery systems were developed to increase the solubility and bioavailability of curcumin. Major reasons contributing to the low bioavailability of curcumin appear to be owing to its poor solubility, low absorption, rapid metabolism and rapid systemic elimination. The present review summarizes the strategies using curcumin in various nanocarrier delivery systems to overcome poor solubility and inconsistent bioavailability of curcumin and describes the current status and challenges for the future. The development of various drug delivery systems to deliver curcumin will certainly provide a step up towards augmenting the therapeutic activity of curcumin thereby increasing the solubility and bioavailability of curcumin. However, the future of such delivery technology will be highly dependent on the development of safe, non-toxic and non-immunogenic nanocarriers.

Effect of soluble calcium and lactose on limiting flux and serum protein removal during skim milk microfiltration.

Science.gov (United States)

Adams, Michael C; Hurt, Emily E; Barbano, David M

2015-11-01

The tendency of calcium to promote microfiltration (MF) membrane fouling is well documented, but the role of lactose has not been studied. Milk protein concentrate that is 85% protein on a dry basis (MPC85) contains less calcium and lactose than skim milk. Our objectives were to determine the effects of skim milk soluble calcium and lactose concentrations on the limiting fluxes (LF) and serum protein (SP) removal factors of 0.1-µm ceramic graded permeability membranes. The MF was fed with 3 different milks: skim milk, liquid MPC85 that had been standardized to the protein content of skim milk with reverse osmosis water (MPC), and liquid MPC85 that had been standardized to the protein and lactose contents of skim milk with reverse osmosis water and lactose monohydrate (MPC+L). Retentate and permeate were continuously recycled to the feed tank. The LF for each feed was determined by increasing flux once per hour from 55 kg·m(-2)·h(-1) until flux did not increase with increasing transmembrane pressure. Temperature, pressure drop across the membrane length, and protein concentration in the retentate recirculation loop were maintained at 50°C, 220 kPa, and 8.77 ± 0.2%, respectively. Experiments were replicated 3 times and the Proc GLM procedure of SAS was used for statistical analysis. An increase in LF between skim milk (91 kg·m(-2)·h(-1)) and MPC+L (124 kg·m(-2)·h(-1)) was associated with a reduction in soluble calcium. The LF of MPC+L was lower than the LF of MPC (137 kg·m(-2)·h(-1)) due to the higher viscosity contributed by lactose. Permeates produced from the MPC and MPC+L contained more protein than the skim milk permeate due to the transfer of caseins from the micelles into the reduced-calcium sera of the MPC and MPC+L. A SP removal factor was calculated by dividing true protein in the permeate by SP in the permeate portion of the feed to describe the ease of SP passage through the membrane. No differences in SP removal factors were detected among the

Solubility and thermodynamic behavior of vanillin in propane-1,2-diol+water cosolvent mixtures at different temperatures.

Science.gov (United States)

Shakeel, Faiyaz; Haq, Nazrul; Siddiqui, Nasir A; Alanazi, Fars K; Alsarra, Ibrahim A

2015-12-01

The solubilities of bioactive compound vanillin were measured in various propane-1,2-diol+water cosolvent mixtures at T=(298-318)K and p=0.1 MPa. The experimental solubility of crystalline vanillin was determined and correlated with calculated solubility. The results showed good correlation of experimental solubilities of crystalline vanillin with calculated ones. The mole fraction solubility of crystalline vanillin was recorded highest in pure propane-1,2-diol (7.06×10(-2) at 298 K) and lowest in pure water (1.25×10(-3) at 298 K) over the entire temperature range investigated. Thermodynamic behavior of vanillin in various propane-1,2-diol+water cosolvent mixtures was evaluated by Van't Hoff and Krug analysis. The results showed an endothermic, spontaneous and an entropy-driven dissolution of crystalline vanillin in all propane-1,2-diol+water cosolvent mixtures. Based on solubility data of this work, vanillin has been considered as soluble in water and freely soluble in propane-1,2-diol. Copyright © 2015 Elsevier Ltd. All rights reserved.

Calculation of hydrogen outgassing rate of LHD by recombination limited model

International Nuclear Information System (INIS)

Akaishi, K.; Nakasuga, M.

2002-04-01

To simulate hydrogen outgassing in the plasma vacuum vessel of LHD, the recombination limited model is presented, where the time evolution of hydrogen concentration in the wall of the plasma vacuum vessel is described by a one-dimensional diffusion equation. The hydrogen outgassing rates when the plasma vacuum vessel is pumped down at room temperature and baked at 100 degC are calculated as a function of pumping time. The calculation shows that the hydrogen outgassing rate of the plasma vacuum vessel can be reduced at least by one order of magnitude due to pumping and baking. This prediction is consistent with the recent result of outgassing reduction observed in the pumping-down and baking of the plasma vacuum vessel in LHD. (author)

Summary of Dissolved Concentration Limits

International Nuclear Information System (INIS)

Yueting Chen

2001-01-01

According to the Technical Work Plan titled Technical Work Plan for Waste Form Degradation Process Model Report for SR (CRWMS M and O 2000a), the purpose of this study is to perform abstractions on solubility limits of radioactive elements based on the process-level information and thermodynamic databases provided by Natural Environment Program Operations (NEPO) and Waste Package Operations (WPO). The scope of this analysis is to produce solubility limits as functions, distributions, or constants for all transported radioactive elements identified by the Performance Assessment Operations (PAO) radioisotope screening. Results from an expert elicitation for solubility limits of most radioactive elements were used in the previous Total System Performance Assessments (TSPAs). However, the elicitation conducted in 1993 does not meet the criteria set forth by the U.S. Nuclear Regulatory Commission (NRC) due to lack of documentation and traceability (Kotra et al. 1996, Section 3). Therefore, at the Waste Form Abstraction Workshop held on February 2-4, 1999, at Albuquerque, New Mexico, the Yucca Mountain Site Characterization Project (YMP) decided to develop geochemical models to study solubility for the proposed Monitored Geologic Repository. WPO/NEPO is to develop process-level solubility models, including review and compilation of relevant thermodynamic data. PAO's responsibility is to perform abstractions based on the process models and chemical conditions and to produce solubility distributions or response surfaces applicable to the proposed repository. The results of this analysis and conceptual model will feed the performance assessment for Total System Performance Assessment--Site Recommendation (TSPA-SR) and Total System Performance Assessment--License Application (TSPA-LA), and to the Waste Form Degradation Process Model Report section on concentration limits

Summary of Dissolved Concentration Limits

Energy Technology Data Exchange (ETDEWEB)

Yueting Chen

2001-06-11

According to the Technical Work Plan titled Technical Work Plan for Waste Form Degradation Process Model Report for SR (CRWMS M&O 2000a), the purpose of this study is to perform abstractions on solubility limits of radioactive elements based on the process-level information and thermodynamic databases provided by Natural Environment Program Operations (NEPO) and Waste Package Operations (WPO). The scope of this analysis is to produce solubility limits as functions, distributions, or constants for all transported radioactive elements identified by the Performance Assessment Operations (PAO) radioisotope screening. Results from an expert elicitation for solubility limits of most radioactive elements were used in the previous Total System Performance Assessments (TSPAs). However, the elicitation conducted in 1993 does not meet the criteria set forth by the U.S. Nuclear Regulatory Commission (NRC) due to lack of documentation and traceability (Kotra et al. 1996, Section 3). Therefore, at the Waste Form Abstraction Workshop held on February 2-4, 1999, at Albuquerque, New Mexico, the Yucca Mountain Site Characterization Project (YMP) decided to develop geochemical models to study solubility for the proposed Monitored Geologic Repository. WPO/NEPO is to develop process-level solubility models, including review and compilation of relevant thermodynamic data. PAO's responsibility is to perform abstractions based on the process models and chemical conditions and to produce solubility distributions or response surfaces applicable to the proposed repository. The results of this analysis and conceptual model will feed the performance assessment for Total System Performance Assessment--Site Recommendation (TSPA-SR) and Total System Performance Assessment--License Application (TSPA-LA), and to the Waste Form Degradation Process Model Report section on concentration limits.

Thermodynamic analysis and evaluation of the nitrogen solubility in liquid Nb and Fe-Nb alloys

International Nuclear Information System (INIS)

Qiu Caian

1994-01-01

Experimental information on the nitrogen solubility in liquid Nb and Fe-Nb alloys has been critically analysed and then utilized to evaluate the thermodynamic properties of the Nb-N and Fe-Nb-N liquid phases on the basis of thermodynamic models of Gibbs energy. A thermodynamic description of the Fe-Nb-N liquid phase was obtained, which has been used to calculate the N solubility in comparison with experimental results. The effect of an addition of Nb on the temperature dependence of the N solubility in liquid Fe has been examined by comparing with the effect of the Cr and V additions. It has been shown that the N solubility in liquid Nb and Fe-Nb alloys under various conditions is well described by the present calculation. (orig.)

Lattice energy calculation - A quick tool for screening of cocrystals and estimation of relative solubility. Case of flavonoids

Science.gov (United States)

Kuleshova, L. N.; Hofmann, D. W. M.; Boese, R.

2013-03-01

Cocrystals (or multicomponent crystals) have physico-chemical properties that are different from crystals of pure components. This is significant in drug development, since the desired properties, e.g. solubility, stability and bioavailability, can be tailored by binding two substances into a single crystal without chemical modification of an active component. Here, the FLEXCRYST program suite, implemented with a data mining force field, was used to estimate the relative stability and, consequently, the relative solubility of cocrystals of flavonoids vs their pure crystals, stored in the Cambridge Structural Database. The considerable potency of this approach for in silico screening of cocrystals, as well as their relative solubility, was demonstrated.

Nanonization strategies for poorly water-soluble drugs.

Science.gov (United States)

Chen, Huabing; Khemtong, Chalermchai; Yang, Xiangliang; Chang, Xueling; Gao, Jinming

2011-04-01

Poor water solubility for many drugs and drug candidates remains a major obstacle to their development and clinical application. Conventional formulations to improve solubility suffer from low bioavailability and poor pharmacokinetics, with some carriers rendering systemic toxicities (e.g. Cremophor(®) EL). In this review, several major nanonization techniques that seek to overcome these limitations for drug solubilization are presented. Strategies including drug nanocrystals, nanoemulsions and polymeric micelles are reviewed. Finally, perspectives on existing challenges and future opportunities are highlighted. Published by Elsevier Ltd.

Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

International Nuclear Information System (INIS)

Kobayashi, Kazuya; Liang, Yunfeng; Matsuoka, Toshifumi; Sakka, Tetsuo

2014-01-01

The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules

Water uptake by fresh Indonesian peat burning particles is limited by water-soluble organic matter

Directory of Open Access Journals (Sweden)

J. Chen

2017-09-01

Full Text Available The relationship between hygroscopic properties and chemical characteristics of Indonesian biomass burning (BB particles, which are dominantly generated from peatland fires, was investigated using a humidified tandem differential mobility analyzer. In addition to peat, acacia (a popular species at plantation and fern (a pioneering species after disturbance by fire were used for experiments. Fresh Indonesian peat burning particles are almost non-hygroscopic (mean hygroscopicity parameter, κ < 0.06 due to predominant contribution of water-insoluble organics. The range of κ spans from 0.02 to 0.04 (dry diameter = 100 nm, hereinafter for Riau peat burning particles, while that for Central Kalimantan ranges from 0.05 to 0.06. Fern combustion particles are more hygroscopic (κ = 0. 08, whereas the acacia burning particles have a mediate κ value (0.04. These results suggest that κ is significantly dependent on biomass types. This variance in κ is partially determined by fractions of water-soluble organic carbon (WSOC, as demonstrated by a correlation analysis (R = 0.65. κ of water-soluble organic matter is also quantified, incorporating the 1-octanol–water partitioning method. κ values for the water extracts are high, especially for peat burning particles (A0 (a whole part of the water-soluble fraction: κ = 0.18, A1 (highly water-soluble fraction: κ = 0.30. This result stresses the importance of both the WSOC fraction and κ of the water-soluble fraction in determining the hygroscopicity of organic aerosol particles. Values of κ correlate positively (R = 0.89 with the fraction of m∕z 44 ion signal quantified using a mass spectrometric technique, demonstrating the importance of highly oxygenated organic compounds to the water uptake by Indonesian BB particles. These results provide an experimentally validated reference for hygroscopicity of organics-dominated particles, thus contributing to more accurate

On the solubility of yttrium in RuO2

International Nuclear Information System (INIS)

Music, Denis; Zumdick, Naemi A.; Hallstedt, Bengt; Schneider, Jochen M.

2011-01-01

We have investigated the solubility of Y in rutile RuO 2 using experimental and theoretical methods. Nanostructured Ru-Y-O thin films were synthesized via combinatorial reactive sputtering with an O/metal ratio of 2.6 and a Y content of 0.3 to 12.6 at. %. A solubility limit of 1.7 at. % was identified using x-ray photoelectron spectroscopy and x-ray diffraction. Based on ab initio and thermodynamic modeling, the solubility of Y can be understood. Smaller Y amounts are incorporated into the lattice, forming a metastable film, with local structural deformations due to size effects. As the Y content is increased, extensive local structural deformations are observed, but phase separation does not occur due to kinetic limitations. Nanostructured RuO 2 alloyed with Y might lead to enhanced phonon scattering and quantum confinement effects, which in turn improve the thermoelectric efficiency.

Spatially resolved charge exchange flux calculations on the Toroidal Pumped Limiter of Tore Supra

International Nuclear Information System (INIS)

Marandet, Y.; Tsitrone, E.; Boerner, P.; Reiter, D.; Beaute, A.; Delchambre, E.; Escarguel, A.; Brezinsek, S.; Genesio, P.; Gunn, J.; Monier-Garbet, P.; Mitteau, R.; Pegourie, B.

2009-01-01

A spatially resolved calculation of the charge exchange particle and energy fluxes on the Toroidal Pumped Limiter (TPL) of Tore Supra is presented, as a first step towards a better understanding and modelling of carbon erosion, migration, as well as deuterium codeposition and bulk diffusion of deuterium in Tore Supra. The results are obtained with the EIRENE code run in a 3D geometry. Physical and chemical erosion maps on the TPL are calculated, and the contribution of neutrals to erosion, especially in the self-shadowed area, is calculated.

Iron solubility driven by speciation in dust sources to the ocean

Science.gov (United States)

Schroth, A.W.; Crusius, John; Sholkovitz, E.R.; Bostick, B.C.

2009-01-01

Although abundant in the Earths crust, iron is present at trace concentrations in sea water and is a limiting nutrient for phytoplankton in approximately 40% of the ocean. Current literature suggests that aerosols are the primary external source of iron to offshore waters, yet controls on iron aerosol solubility remain unclear. Here we demonstrate that iron speciation (oxidation state and bonding environment) drives iron solubility in arid region soils, glacial weathering products (flour) and oil combustion products (oil fly ash). Iron speciation varies by aerosol source, with soils in arid regions dominated by ferric (oxy)hydroxides, glacial flour by primary and secondary ferrous silicates and oil fly ash by ferric sulphate salts. Variation in iron speciation produces systematic differences in iron solubility: less than 1% of the iron in arid soils was soluble, compared with 2-3% in glacial products and 77-81% in oil combustion products, which is directly linked to fractions of more soluble phases. We conclude that spatial and temporal variations in aerosol iron speciation, driven by the distribution of deserts, glaciers and fossil-fuel combustion, could have a pronounced effect on aerosol iron solubility and therefore on biological productivity and the carbon cycle in the ocean. ?? 2009 Macmillan Publishers Limited.

Addition of soluble and insoluble neutron absorbers to the reactor coolant system of TMI-2

International Nuclear Information System (INIS)

Hansen, R.F.; Silverman, J.; Queen, S.P.; Ryan, R.F.; Austin, W.E.

1984-07-01

The physical and chemical properties of six elements were studied and combined with cost estimates to determine the feasibility of adding them to the TMI-2 reactor coolant to depress k/sub eff/ to less than or equal to 0.95. Both soluble and insoluble forms of the elements B, Cd, Gd, Li, Sm, and Eu were examined. Criticality calculations were performed by Oak Ridge National Laboratory to determine the absorber concentration required to meet the 0.95 k/sub eff/ criterion. The conclusion reached is that all elements with the exception of boron have overriding disadvantages which preclude their use in this reactor. Solubility experiments in the reactor coolant show that boron solubility is the same as that of boron in pure aqueous solutions of sodium hydroxide and boric acid; consequently, solubility is not a limiting factor in reaching the k/sub eff/ criterion. Examination of the effect of pH on sodium requirements and costs for processing to remove radionuclides revealed a sharp dependence; small decreases in pH lead to a large decrease in both sodium requirements and processing costs. Boron addition to meet any contemplated reactor safety requirements can be accomplished with existing equipment; however, this addition must be made with the reactor coolant system filled and pressurized to ensure uniform boron concentration

Measurement of soluble nuclide dissolution rates from spent fuel

International Nuclear Information System (INIS)

Wilson, C.N.; Gray, W.J.

1990-01-01

Gaining a better understanding of the potential release behavior of water-soluble radionuclides is the focus of new laboratory spent fuel dissolution studies being planned in support of the Yucca Mountain Project. Previous studies have suggested that maximum release rates for actinide nuclides, which account for most of the long-term radioactivity in spent fuel, should be solubility-limited and should not depend on the characteristics or durability of the spent fuel waste form. Maximum actinide concentrations should be sufficiently low to meet the NRC (Nuclear Regulatory Commission) annual release limits. Potential release rates for soluble nuclides such as 99 Tc, 135 Cs, 14 C and 129 I, which account for about 1-2% of the activity in spent fuel at 1,000 years, are less certain and may depend on processes such as oxidation of the fuel in the repository air environment. Dissolution rates for several soluble nuclides have been measured from spent fuel specimens using static and semi-static methods. However, such tests do not provide a direct measurement of fuel matrix dissolution rates that may ultimately control soluble-nuclide release rates. Flow-through tests are being developed as a potential supplemental method for determining the matrix component of soluble-nuclide dissolution. Advantages and disadvantages of both semi-static and flow-through methods are discussed. Tests with fuel specimens representing a range of potential fuel states that may occur in the repository, including oxidized fuel, are proposed. Preliminary results from flow-through tests with unirradiated UO 2 suggesting that matrix dissolution rates are very sensitive to water composition are also presented

Solubility of Tc(IV) oxides

International Nuclear Information System (INIS)

Liu, D.J.; Fan, X.H.

2005-01-01

Full text of publication follows: The deep geological disposal of the high level radioactive wastes is expected to be a safer disposal method in most countries. The long-lived fission product 99 Tc is present in large quantities in nuclear wastes and its chemical behavior in aqueous solution is of considerable interest. Under the reducing conditions, expected to exist in a deep geological repository, it is generally predicted that technetium will be present as TcO 2 .nH 2 O. The solubility of Tc(IV) is used as a source term in performance assessment of radioactive waste repository. Technetium oxide was prepared by reduction of a technetate solution with Sn 2+ . The solubility of Tc(IV) oxide has been determined in simulated groundwater and re-distilled water under aerobic and anaerobic conditions. The effects of pH and CO 3 2- concentration of solution on solubility of Tc(IV) oxide were studied. The concentration of total technetium and Tc(IV) species in the solutions were periodically determined by separating the oxidized and reduced technetium species using a solvent extraction procedure and counting the beta activity of the 99 Tc with a liquid scintillation counter. The experimental results show that the rate of oxidation of Tc(IV) in simulated groundwater and re-distilled water is about (1.49∼1.86) x 10 -9 mol/(L.d) under aerobic conditions, but Tc(IV) in simulated groundwater and re-distilled water is not oxidized under anaerobic conditions. Under aerobic or anaerobic conditions the solubility of Tc(IV) oxide in simulated groundwater and re-distilled water is equal on the whole after centrifugation or ultrafiltration. The solubility of Tc(IV) oxide decreases with the increase of pH at pH 10 and is pH independent in the range 2 -8 to 10 -9 mol/L at 2 3 2- concentration. These data could be used to estimate the Tc(IV) solubility for cases where solubility limits transport of technetium in reducing environments of high-level waste repositories. (authors)

Data representing two separate LC-MS methods for detection and quantification of water-soluble and fat-soluble vitamins in tears and blood serum

Directory of Open Access Journals (Sweden)

Maryam Khaksari

2017-04-01

Full Text Available Two separate liquid chromatography (LC-mass spectrometry (MS methods were developed for determination and quantification of water-soluble and fat-soluble vitamins in human tear and blood serum samples. The water-soluble vitamin method was originally developed to detect vitamins B1, B2, B3 (nicotinamide, B5, B6 (pyridoxine, B7, B9 and B12 while the fat-soluble vitamin method detected vitamins A, D3, 25(OHD3, E and K1. These methods were then validated with tear and blood serum samples. In this data in brief article, we provide details on the two LC-MS methods development, methods sensitivity, as well as precision and accuracy for determination of vitamins in human tears and blood serum. These methods were then used to determine the vitamin concentrations in infant and parent samples under a clinical study which were reported in "Determination of Water-Soluble and Fat-Soluble Vitamins in Tears and Blood Serum of Infants and Parents by Liquid Chromatography/Mass Spectrometry DOI:10.1016/j.exer.2016.12.007 [1]". This article provides more details on comparison of vitamin concentrations in the samples with the ranges reported in the literature along with the medically accepted normal ranges. The details on concentrations below the limits of detection (LOD and limits of quantification (LOQ are also discussed. Vitamin concentrations were also compared and cross-correlated with clinical data and nutritional information. Significant differences and strongly correlated data were reported in [1]. This article provides comprehensive details on the data with slight differences or slight correlations.

Data representing two separate LC-MS methods for detection and quantification of water-soluble and fat-soluble vitamins in tears and blood serum.

Science.gov (United States)

Khaksari, Maryam; Mazzoleni, Lynn R; Ruan, Chunhai; Kennedy, Robert T; Minerick, Adrienne R

2017-04-01

Two separate liquid chromatography (LC)-mass spectrometry (MS) methods were developed for determination and quantification of water-soluble and fat-soluble vitamins in human tear and blood serum samples. The water-soluble vitamin method was originally developed to detect vitamins B 1 , B 2 , B 3 (nicotinamide), B 5 , B 6 (pyridoxine), B 7 , B 9 and B 12 while the fat-soluble vitamin method detected vitamins A, D 3 , 25(OH)D 3, E and K 1 . These methods were then validated with tear and blood serum samples. In this data in brief article, we provide details on the two LC-MS methods development, methods sensitivity, as well as precision and accuracy for determination of vitamins in human tears and blood serum. These methods were then used to determine the vitamin concentrations in infant and parent samples under a clinical study which were reported in "Determination of Water-Soluble and Fat-Soluble Vitamins in Tears and Blood Serum of Infants and Parents by Liquid Chromatography/Mass Spectrometry DOI:10.1016/j.exer.2016.12.007 [1]". This article provides more details on comparison of vitamin concentrations in the samples with the ranges reported in the literature along with the medically accepted normal ranges. The details on concentrations below the limits of detection (LOD) and limits of quantification (LOQ) are also discussed. Vitamin concentrations were also compared and cross-correlated with clinical data and nutritional information. Significant differences and strongly correlated data were reported in [1]. This article provides comprehensive details on the data with slight differences or slight correlations.

Solubility of hydrogen isotopes in stressed hydride-forming metals

International Nuclear Information System (INIS)

Coleman, C.E.; Ambler, J.F.R.

1983-01-01

Components made from hydride-forming metals can be brittle when particles of hydride are present. The solid solubility limit of hydrogen in these metals needs to be known so that fracture resistance can be properly assessed. Stress affects the solubility of hydrogen in metals. As hydrogen dissolves the metal volume increases, an applied hydrostatic tensile stress supplies work to increase the solubility. Precipitation of hydrides increases the volume further. A hydrostatic tensile stress promotes the formation of hydrides and tends to reduce the terminal solubility. For materials containing hydrogen in solution in equilibrium with hydrides, the effect of stress on the terminal solubility is given. Hydrogen migrates up tensile stress gradients because of the effect of stress on the solubility and solubility limit. Consequently, hydrogen concentrates at flaws. When hydrides are present in the metal matrix, those remote from the flaw tip will preferentially dissolve in favor of those precipitated at the flaw. If the stress is large enough, at some critical condition the hydrides at the flaw will crack. This is delayed hydrogen cracking. Notched and fatigue-cracked cantilever beam specimens (6) (38 x 4 x 3 mm) were machined from the circumferential direction of several cold-worked Zr-2.5 at. % Nb pressure tubes. The chemical compositions had the ranges (in atomic %) Nb - 2.5 to 2.7; O - 0.58 to 0.71; H - 0.018 to 0.18. The effect of test temperature is for a specimen containing 0.13 at. % protium and 0.29 at .% deuterium. Between 505 K and 530 K was less than 1 hr, between 530 K and 537 K it increased to 25.8 h, while at 538 K no cracking was observed up to the 54 h

Dry season aerosol iron solubility in tropical northern Australia

Directory of Open Access Journals (Sweden)

V. H. L. Winton

2016-10-01

Full Text Available Marine nitrogen fixation is co-limited by the supply of iron (Fe and phosphorus in large regions of the global ocean. The deposition of soluble aerosol Fe can initiate nitrogen fixation and trigger toxic algal blooms in nitrate-poor tropical waters. We present dry season soluble Fe data from the Savannah Fires in the Early Dry Season (SAFIRED campaign in northern Australia that reflects coincident dust and biomass burning sources of soluble aerosol Fe. The mean soluble and total aerosol Fe concentrations were 40 and 500 ng m−3 respectively. Our results show that while biomass burning species may not be a direct source of soluble Fe, biomass burning may substantially enhance the solubility of mineral dust. We observed fractional Fe solubility up to 12 % in mixed aerosols. Thus, Fe in dust may be more soluble in the tropics compared to higher latitudes due to higher concentrations of biomass-burning-derived reactive organic species in the atmosphere. In addition, biomass-burning-derived particles can act as a surface for aerosol Fe to bind during atmospheric transport and subsequently be released to the ocean upon deposition. As the aerosol loading is dominated by biomass burning emissions over the tropical waters in the dry season, additions of biomass-burning-derived soluble Fe could have harmful consequences for initiating nitrogen-fixing toxic algal blooms. Future research is required to quantify biomass-burning-derived particle sources of soluble Fe over tropical waters.

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

Science.gov (United States)

Appelo, C.A.J.; Parkhurst, David L.; Post, V.E.A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich–Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson–Kirkham–Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye–Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich–Rosenfeld equation were fitted by least-squares on measured solution densities.The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng–Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The

Solubility correlation of anthraquinone derivatives in supercritical carbon dioxide

Science.gov (United States)

Alwi, Ratna Surya; Tamura, Kazuhiro; Tanaka, Tatsuro; Shimizu, Keisuke

2017-05-01

In this work, solubilites of anthraquinone dyestuffs in supercritical carbon dioxide (sc-CO2) were correlated by semiempirical models, expressed in terms of CO2 density. All solubility data used, experimentally measured by us, and were described in details elsewhere; namely, 1,4-diaminoanthraquinone and 1,4-bis(ethylamino)anthraquinone [J. Chem. Thermo-dyn. 74, 119-125 (2014)]; 1-amino-4-hydroxyanthraquinone and 1-hydroxy-4-nitroanthraquionone [Dyes Pigm.113, 351-356 (2015)]; 1,4-diamino-2,3-dichloroanthraquinone and 1,8-dihydroxy-4,5-dinitroanthraquinone [J. Chem. Eng. Data 60, 3046-3052 (2015)], and 1-aminoanthraquinone and 1-nitroanthraquinone [J. Chem. Thermodyn. 104, 162-168 (2017)]. It was found that 1-aminoanthraquinone shows the highest solubility at 383,15 K and pressure of 25 MPa, and the solubility of anthraquinone derivatives in sc-CO2 changed by the substituent groups. Satisfactory agreement between the experimental data used and calculated solubilities of the anthraquinone derivatives was obtained.

Extending the applicability of pressurized hot water extraction to compounds exhibiting limited water solubility by pH control: curcumin from the turmeric rhizome.

Science.gov (United States)

Euterpio, Maria Anna; Cavaliere, Chiara; Capriotti, Anna Laura; Crescenzi, Carlo

2011-11-01

Pressurized hot water extraction (PHWE, also known as subcritical water extraction) is commonly considered to be an environmentally friendly extraction technique that could potentially replace traditional methods that use organic solvents. Unfortunately, the applicability of this technique is often limited by the very low water solubility of the target compounds, even at high temperatures. In this paper, the scope for broadening the applicability of PHWE by adjusting the pH of the water used in the extraction is demonstrated in the extraction of curcumin (which exhibits very limited water solubility) from untreated turmeric (Curcuma longa L.) rhizomes. Although poor extraction yields were obtained, even at high temperatures when using degassed water or neutral phosphate buffer as the extraction medium, yields exceeding those obtained by Soxhlet extraction were achieved using highly acidic pH buffers due to curcumin protonation. The influence of the temperature, pH, and buffer concentration on the extraction yield were investigated in detail by means of a series of designed experiments. Optimized conditions for the extraction of curcumin from turmeric by PHWE were estimated at 197 °C using 62 g/L buffer concentration at pH 1.6. The relationships between these variables were subjected to statistical analysis using response surface methodology.

Solubility of actinides and surrogates in nuclear glasses

International Nuclear Information System (INIS)

Lopez, Ch.

2003-01-01

The nuclear wastes are currently incorporated in borosilicate glass matrices. The resulting glass must be perfectly homogeneous. The work discussed here is a study of actinide (thorium and plutonium) solubility in borosilicate glass, undertaken to assess the extent of actinide solubility in the glass and to understand the mechanisms controlling actinide solubilization. Glass specimens containing; actinide surrogates were used to prepare and optimize the fabrication of radioactive glass samples. These preliminary studies revealed that actinide Surrogates solubility in the glass was enhanced by controlling the processing temperature, the dissolution kinetic of the surrogate precursors, the glass composition and the oxidizing versus reducing conditions. The actinide solubility was investigated in the borosilicate glass. The evolution of thorium solubility in borosilicate glass was determined for temperatures ranging from 1200 deg C to 1400 deg C.Borosilicate glass specimens containing plutonium were fabricated. The experimental result showed that the plutonium solubility limit ranged from 1 to 2.5 wt% PuO 2 at 1200 deg C. A structural approach based on the determination of the local structure around actinides and their surrogates by EXAFS spectroscopy was used to determine their structural role in the glass and the nature of their bonding with the vitreous network. This approach revealed a correlation between the length of these bonds and the solubility of the actinides and their surrogates. (author)

Measurement and correlation of solubility of carbon dioxide in triglycerides

International Nuclear Information System (INIS)

Howlader, Md Shamim; French, William Todd; Toghiani, Hossein; Hartenbower, Ben; Pearson, Larry; DuBien, Janice; Rai, Neeraj

2017-01-01

Graphical abstract: Comparison of experimental results with correlation for solubility of CO 2 in triglycerides as a function pressure at two different temperatures of 289.15 and 303.15 K, respectively. - Highlights: • New pressure drop gas apparatus was developed to determine the solubility of gases in liquids. • Solubility of CO 2 in triglycerides was measured at different temperatures and pressures. • Experimental solubility data were correlated using three thermodynamic models. • Enthalpy, entropy and Gibbs energy of dissolution for CO 2 -triglyceride were determined. - Abstract: A new pressure drop solubility gas apparatus was developed to determine the solubility of carbon dioxide in canola oil, a triglyceride consisting primarily of oleic, linoleic, and alpha linoleic acid radicals. Solubility of CO 2 in triglycerides was determined at different temperatures (283.2–303.2 K) and pressures (600–2450 kPa). It was found that the solubility of CO 2 in triglycerides is higher than that of pure water because triglycerides lack strong hydrogen bond networks that exist in liquid water at the ambient conditions. The experimental solubility was correlated using Krichevsky–Kasarnovsky (KK), Mather-Jou (MJ), and Carvalho-Coutinho (CC) correlations. We find that KK and MJ equations can predict the solubility with higher accuracy. The enthalpy and entropy of absorption of CO 2 were calculated using the van’t Hoff plot and were found to be −7.165 kJ.mol −1 , and −28.791 J.mol −1 .K −1 , respectively.

Solid Phospholipid Dispersions for Oral Delivery of Poorly Soluble Drugs

DEFF Research Database (Denmark)

Fong, Sophia Yui Kau; Martins, Susana A. M.; Brandl, Martin

2016-01-01

Celecoxib (CXB) is a Biopharmaceutical Classification System class II drug in which its oral bioavailability is limited by poor aqueous solubility. Although a range of formulations aiming to increase the solubility of CXB have been developed, it is not completely understood, whether (1) an increase...... the importance of evaluating both, solubility and permeability, and the use of biorelevant medium for testing the candidate-enabling performance of liposomal formulations. Mechanisms at molecular level that may explain the effect of PL formulations on the permeability of CXB are also discussed....

pH-dependent solubility of indomethacin-saccharin and carbamazepine-saccharin cocrystals in aqueous media.

Science.gov (United States)

Alhalaweh, Amjad; Roy, Lilly; Rodríguez-Hornedo, Naír; Velaga, Sitaram P

2012-09-04

Cocrystals constitute an important class of pharmaceutical solids for their remarkable ability to modulate solubility and pH dependence of water insoluble drugs. Here we show how cocrystals of indomethacin-saccharin (IND-SAC) and carbamazepine-saccharin (CBZ-SAC) enhance solubility and impart a pH-sensitivity different from that of the drugs. IND-SAC exhibited solubilities 13 to 65 times higher than IND at pH values of 1 to 3, whereas CBZ-SAC exhibited a 2 to 10 times higher solubility than CBZ dihydrate. Cocrystal solubility dependence on pH predicted from mathematical models using cocrystal K(sp), and cocrystal component K(a) values, was in excellent agreement with experimental measurements. The cocrystal solubility increase relative to drug was predicted to reach a limiting value for a cocrystal with two acidic components. This limiting value is determined by the ionization constants of cocrystal components. Eutectic constants are shown to be meaningful indicators of cocrystal solubility and its pH dependence. The two contributions to solubility, cocrystal lattice and solvation, were evaluated by thermal and solubility determinations. The results show that solvation is the main barrier for the aqueous solubility of these drugs and their cocrystals, which are orders of magnitude higher than their lattice barriers. Cocrystal increase in solubility is thus a result of decreasing the solvation barrier compared to that of the drug. This work demonstrates the favorable properties of cocrystals and strategies that facilitate their meaningful characterization.

Thermal degradation of organo-soluble polyimides

Institute of Scientific and Technical Information of China (English)

黄俐研; 史燚; 金熹高

1999-01-01

The thermal degradation behavior of two organo-soluble polyimides was investigated by high resolution pyrolysis-gas chromatography/mass spectrometry. The pyrolyzates of the polymers at various temperatures were identified and characterized quantitatively. The relationship between the polymer structure and pyrolyzate distribution was discussed. The kinetic parameters of the thermal degradation were calculated based on thermogravimetric measurements. Finally, the thermal degradation mechanism for the polymers was suggested.

Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling

DEFF Research Database (Denmark)

Economou, Ioannis; Makrodimitri, Zoi A.; Kontogeorgis, Georgios

2007-01-01

of gas and solvent solubilities using the test particle insertion method of Widom. Polymer chains are modelled using recently developed realistic atomistic force fields. Calculations are performed at various temperatures and ambient pressure. A crossover in the temperature dependence of solubility......) and also the phase equilibria of these mixtures over a wide composition range. In all cases, the agreement between model predictions/correlations and literature experimental data, when available, is excellent.......The solubility of n-alkanes, perfluoroalkanes, noble gases and light gases in four elastomer polymers containing silicon is examined based on molecular simulation and macroscopic equation of state modelling. Polymer melt samples generated from molecular dynamics ( MD) are used for the calculation...

Solubility and partitioning of hydrogen in meta-stable ZR-based alloys used in the nuclear industry

International Nuclear Information System (INIS)

Khatamian, D.

1998-11-01

Terminal solubility and partitioning of hydrogen in Zr-Nb alloys with different Nb concentrations were examined using differential scanning calorimetry and hot vacuum extraction mass spectrometry. Specimens were charged to different concentrations of hydrogen and annealed at 1123 K to generate a two-phase structure consisting of α-Zr (Zr-0.6 wt.% Nb) and meta-stable β-Zr (Zr-20 wt.% Nb) within the alloy. Specimens were aged at 673 and 773 K for up to 1000 h to evaluate the effect of the decomposition of the meta-stable β-Zr to α-Zr + β-Nb on the solubility limit. The results show that the solubility limit for hydrogen in the annealed Zr-Nb alloys is higher than in unalloyed Zr and that the solubility limit increases with the Nb concentration of the alloy. They also show that the hydrogen solubility limits of the completely aged Zr-Nb alloys are similar and approach the values for pure α-Zr. The solubility ratio of hydrogen in β-Zr (Zr-20 wt.% Nb) to that in α-Zr (Zr-0.6 wt.% Nb) was found to range from 9 to 7 within the temperature range of 520 to 580 K. (author)

Impact of Dendrimers on Solubility of Hydrophobic Drug Molecules

Directory of Open Access Journals (Sweden)

Sonam Choudhary

2017-05-01

Full Text Available Adequate aqueous solubility has been one of the desired properties while selecting drug molecules and other bio-actives for product development. Often solubility of a drug determines its pharmaceutical and therapeutic performance. Majority of newly synthesized drug molecules fail or are rejected during the early phases of drug discovery and development due to their limited solubility. Sufficient permeability, aqueous solubility and physicochemical stability of the drug are important for achieving adequate bioavailability and therapeutic outcome. A number of different approaches including co-solvency, micellar solubilization, micronization, pH adjustment, chemical modification, and solid dispersion have been explored toward improving the solubility of various poorly aqueous-soluble drugs. Dendrimers, a new class of polymers, possess great potential for drug solubility improvement, by virtue of their unique properties. These hyper-branched, mono-dispersed molecules have the distinct ability to bind the drug molecules on periphery as well as to encapsulate these molecules within the dendritic structure. There are numerous reported studies which have successfully used dendrimers to enhance the solubilization of poorly soluble drugs. These promising outcomes have encouraged the researchers to design, synthesize, and evaluate various dendritic polymers for their use in drug delivery and product development. This review will discuss the aspects and role of dendrimers in the solubility enhancement of poorly soluble drugs. The review will also highlight the important and relevant properties of dendrimers which contribute toward drug solubilization. Finally, hydrophobic drugs which have been explored for dendrimer assisted solubilization, and the current marketing status of dendrimers will be discussed.

Experimental solubility measurements of lanthanides in liquid alkalis

Science.gov (United States)

Isler, Jeremy; Zhang, Jinsuo; Mariani, Robert; Unal, Cetin

2017-11-01

In metallic nuclear fuel, lanthanide fission products play a crucial role in the fuel burnup-limiting phenomena of fuel cladding-chemical interaction (FCCI). The lanthanides have been hypothesized to transport by a 'liquid-like' mechanism out of the metallic fuel to the fuel peripheral to cause FCCI. By liquid fission product cesium and liquid bond sodium, the lanthanides are transported to the peripheral of the fuel through the porosity of the fuel. This work investigates the interaction between the lanthanides and the alkali metals by experimentally measuring the solubility of lanthanides within liquid sodium, and neodymium in liquid cesium and mixtures of cesium and sodium. The temperature dependence of the solubility is experimentally determined within an inert environment. In addition, the dependence of the solubility on the alkali metal concentration in liquid mixtures of cesium and sodium was examined. In quantifying the solubility, the fundamental understanding of this transport mechanism can be better determined.

Development of mathematical pediatric phantoms for internal dose calculations: designs, limitations, and prospects

International Nuclear Information System (INIS)

Cristy, M.

1980-01-01

Mathematical phantoms of the human body at various ages are employed with Monte Carlo radiation transport codes for calculation of photon specific absorbed fractions. The author has developed a pediatric phantom series based on the design of the adult phantom, but with explicit equations for each organ so that organ sizes and marrow distributions could be assigned properly. Since the phantoms comprise simple geometric shapes, predictive dose capability is limited when geometry is critical to the calculation. Hence, there is a demand for better phantom design in situations where geometry is critical, such as for external irradiation or for internal emitters with low energy photons. Recent advances in computerized axial tomography (CAT) present the potential for derivation of anatomical information, which is so critical to development of phantoms, and ongoing developmental work on compuer architecture to handle large arrays for Monte Carlo calculations should make complex-geometry dose calculations economically feasible within this decade

Estimates of the solubilities of waste element radionuclides in waste isolation pilot plant brines: A report by the expert panel on the source term

International Nuclear Information System (INIS)

Hobart, D.E.; Bruton, C.J.; Trauth, K.M.; Anderson, D.R.

1996-05-01

Evaluation of the long-term performance of the WIPP includes estimation of the cumulative releases of radionuclide elements to the accessible environment. Nonradioactive lead is added because of the large quantity expected in WIPP wastes. To estimate the solubilities of these elements in WIPP brines, the Panel used the following approach. Existing thermodynamic data were used to identify the most likely aqueous species in solution through the construction of aqueous speciation diagrams. Existing thermodynamic data and expert judgment were used to identify potential solubility-limiting solid phases. Thermodynamic data were used to calculate the activities of the radionuclide aqueous species in equilibrium with each solid. Activity coefficients of the radionuclide-bearing aqueous species were estimated using Pitzer's equations. These activity coefficients were then used to calculate the concentration of each radionuclide at the 0.1 and 0.9 fractiles. The 0.5 fractile was chosen to represent experimental data with activity coefficient corrections as described above. Expert judgment was used to develop the 0.0, 0.25, 0.75, and 1.0 fractiles by considering the sensitivity of solubility to the potential variability in the composition of brine and gas, and the extent of waste contaminants, and extending the probability distributions accordingly. The results were used in the 1991 and 1992 performance assessment calculations. 68 refs

Estimates of the solubilities of waste element radionuclides in waste isolation pilot plant brines: A report by the expert panel on the source term

Energy Technology Data Exchange (ETDEWEB)

Hobart, D.E. [Sandia National Labs., Albuquerque, NM (United States)]|[Glenn T. Seaborg Inst. for Transactinium Science, Livermore, CA (United States); Bruton, C.J. [Sandia National Labs., Albuquerque, NM (United States)]|[Lawrence Livermore National Lab., CA (United States). Earth Sciences Dept.; Millero, F.J. [Sandia National Labs., Albuquerque, NM (United States)]|[Univ. of Miami, FL (United States). Rosenstiel School of Marine and Atmospheric Science; Chou, I.M. [Sandia National Labs., Albuquerque, NM (United States)]|[Geological Survey, Reston, VA (United States); Trauth, K.M.; Anderson, D.R. [Sandia National Labs., Albuquerque, NM (United States)

1996-05-01

Evaluation of the long-term performance of the WIPP includes estimation of the cumulative releases of radionuclide elements to the accessible environment. Nonradioactive lead is added because of the large quantity expected in WIPP wastes. To estimate the solubilities of these elements in WIPP brines, the Panel used the following approach. Existing thermodynamic data were used to identify the most likely aqueous species in solution through the construction of aqueous speciation diagrams. Existing thermodynamic data and expert judgment were used to identify potential solubility-limiting solid phases. Thermodynamic data were used to calculate the activities of the radionuclide aqueous species in equilibrium with each solid. Activity coefficients of the radionuclide-bearing aqueous species were estimated using Pitzer`s equations. These activity coefficients were then used to calculate the concentration of each radionuclide at the 0.1 and 0.9 fractiles. The 0.5 fractile was chosen to represent experimental data with activity coefficient corrections as described above. Expert judgment was used to develop the 0.0, 0.25, 0.75, and 1.0 fractiles by considering the sensitivity of solubility to the potential variability in the composition of brine and gas, and the extent of waste contaminants, and extending the probability distributions accordingly. The results were used in the 1991 and 1992 performance assessment calculations. 68 refs.

On the solubility of yttrium in RuO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Music, Denis; Zumdick, Naemi A.; Hallstedt, Bengt; Schneider, Jochen M. [Materials Chemistry, RWTH Aachen University, D-52056 Aachen (Germany)

2011-09-01

We have investigated the solubility of Y in rutile RuO{sub 2} using experimental and theoretical methods. Nanostructured Ru-Y-O thin films were synthesized via combinatorial reactive sputtering with an O/metal ratio of 2.6 and a Y content of 0.3 to 12.6 at. %. A solubility limit of 1.7 at. % was identified using x-ray photoelectron spectroscopy and x-ray diffraction. Based on ab initio and thermodynamic modeling, the solubility of Y can be understood. Smaller Y amounts are incorporated into the lattice, forming a metastable film, with local structural deformations due to size effects. As the Y content is increased, extensive local structural deformations are observed, but phase separation does not occur due to kinetic limitations. Nanostructured RuO{sub 2} alloyed with Y might lead to enhanced phonon scattering and quantum confinement effects, which in turn improve the thermoelectric efficiency.

Calculation of the detection limit in radiation measurements with systematic uncertainties

International Nuclear Information System (INIS)

Kirkpatrick, J.M.; Russ, W.; Venkataraman, R.; Young, B.M.

2015-01-01

The detection limit (L D ) or Minimum Detectable Activity (MDA) is an a priori evaluation of assay sensitivity intended to quantify the suitability of an instrument or measurement arrangement for the needs of a given application. Traditional approaches as pioneered by Currie rely on Gaussian approximations to yield simple, closed-form solutions, and neglect the effects of systematic uncertainties in the instrument calibration. These approximations are applicable over a wide range of applications, but are of limited use in low-count applications, when high confidence values are required, or when systematic uncertainties are significant. One proposed modification to the Currie formulation attempts account for systematic uncertainties within a Gaussian framework. We have previously shown that this approach results in an approximation formula that works best only for small values of the relative systematic uncertainty, for which the modification of Currie's method is the least necessary, and that it significantly overestimates the detection limit or gives infinite or otherwise non-physical results for larger systematic uncertainties where such a correction would be the most useful. We have developed an alternative approach for calculating detection limits based on realistic statistical modeling of the counting distributions which accurately represents statistical and systematic uncertainties. Instead of a closed form solution, numerical and iterative methods are used to evaluate the result. Accurate detection limits can be obtained by this method for the general case

WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS

Directory of Open Access Journals (Sweden)

Oman Zuas

2010-06-01

Full Text Available The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM-3D-QSPR approach has been applied to the study of the aqueous solubility (- log Sw of chlorinated hydrocarbon compounds (CHC's. The obtained QSPR model is predictive and only requires four WHIM-3D descriptors in the calculation. The correlation equation of the model that is based on a training set of 50 CHC's compound has statistical parameters: standard coefficient correlation (R2 = 0.948; cross-validated correlation coefficients (Q2 = 0.935; Standard Error of Validation (SEV = 0.35; and average absolute error (AAE = 0.31. The application of the best model to a testing set of 50 CHC's demonstrates a reliable result with good predictability. Besides, it was possible to construct new model by applying WHIM-3D-QSPR approach without require any experimental physicochemical properties in the calculation of aqueous solubility.   Keywords: WHIM-3D; QSPR; aqueous solubility; - Log Sw, chlorinated hydrocarbons, CHC's

Methodology of strength calculation under alternating stresses using the diagram of limiting amplitudes

Science.gov (United States)

Konovodov, V. V.; Valentov, A. V.; Kukhar, I. S.; Retyunskiy, O. Yu; Baraksanov, A. S.

2016-08-01

The work proposes the algorithm to calculate strength under alternating stresses using the developed methodology of building the diagram of limiting stresses. The overall safety factor is defined by the suggested formula. Strength calculations of components working under alternating stresses in the great majority of cases are conducted as the checking ones. It is primarily explained by the fact that the overall fatigue strength reduction factor (Kσg or Kτg) can only be chosen approximately during the component design as the engineer at this stage of work has just the approximate idea on the component size and shape.

Validation of a screening method for the simultaneous identification of fat-soluble and water-soluble vitamins (A, E, B1, B2 and B6) in an aqueous micellar medium of hexadecyltrimethylammonium chloride.

Science.gov (United States)

León-Ruiz, V; Vera, S; San Andrés, M P

2005-04-01

Simultaneous determination of the fat-soluble vitamins A and E and the water-soluble vitamins B1, B2 and B6 has been carried using a screening method from fluorescence contour graphs. These graphs show different colour zones in relation to the fluorescence intensity measured for the pair of excitation/emission wavelengths. The identification of the corresponding excitation/emission wavelength zones allows the detection of different vitamins in an aqueous medium regardless of the fat or water solubility of each vitamin, owing to the presence of a surfactant which forms micelles in water at the used concentration (over the critical micelle concentration). The micelles dissolve very water insoluble compounds, such as fat-soluble vitamins, inside the aggregates. This approach avoids the use of organic solvents in determining these vitamins and offers the possibility of analysing fat- and water-soluble vitamins simultaneously. The method has been validated in terms of detection limit, cut-off limit, sensitivity, number of false positives, number of false negatives and uncertainty range. The detection limit is about microg L(-1). The screening method was applied to different samples such as pharmaceuticals, juices and isotonic drinks.

Solubility of metallic elements in LBE under extra low oxygen potential. JFY2003 joint research report

International Nuclear Information System (INIS)

Sano, Hiroyuki; Fujisawa, Toshiharu; Furukawa, Tomohiro; Aoto, Kazumi

2004-03-01

Lead-Bismuth eutectic alloy (LBE) has been considered as a prospective coolant for a fast-breeder reactor. However a corrosion of cooling pipe is anticipated when it is used at the similar temperature as sodium coolant. In this study, solubility of major metallic elements in LBE was measured under extra low oxygen potential. The interactive effect of those elements on the solubility was also to be examined. (1) The solubility of oxygen in LBE was measured by the gas equilibrium method (1223 k-1323 K). The standard Gibbs free energy change of oxygen solution reaction and the self-interaction parameter of oxygen in LBE were calculated, respectively. (2) The solubility of iron in LBE was measured by both the gas equilibrium method and the oxide equilibrium method (873 K-1323 K). The standard Gibbs free energy change of iron solution reaction, interaction parameter of oxygen on iron and self-interaction parameter of iron in LBE were calculated, respectively. (3) The interactive effect of iron and oxygen on the solubility in LBE was considered thermodynamically. (4) The solubility of chromium and nickel in LBE were measured under Ar-H 2 atmosphere. (author)

Issues concerning the determination of solubility products of sparingly soluble crystalline solids. Solubility of HfO2(cr)

International Nuclear Information System (INIS)

Rai, Dhanpat; Kitamura, Akira; Rosso, Kevin M.; Sasaki, Takayuki; Kobayashi, Taishi

2016-01-01

Solubility studies were conducted with HfO 2 (cr) solid as a function HCl and ionic strength ranging from 2.0 to 0.004 mol kg -1 . These studies involved (1) using two different amounts of the solid phase, (2) acid washing the bulk solid phase, (3) preheating the solid phase to 1400 C, and (4) heating amorphous HfO 2 (am) suspensions to 90 C to ascertain whether the HfO 2 (am) converts to HfO 2 (cr) and to determine the solubility from the oversaturation direction. Based on the results of these treatments it is concluded that the HfO 2 (cr) contains a small fraction of less crystalline, but not amorphous, material [HfO 2 (lcr)] and this, rather than the HfO 2 (cr), is the solubility-controlling phase in the range of experimental variables investigated in this study. The solubility data are interpreted using both the Pitzer and SIT models and they provide log 10 K 0 values of -(59.75±0.35) and -(59.48±0.41), respectively, for the solubility product of HfO 2 (lcr)[HfO 2 (lcr) + 2H 2 O ↔ Hf 4+ + 4OH - ]. The log 10 of the solubility product of HfO 2 (cr) is estimated to be < -63. The observation of a small fraction of less crystalline higher solubility material is consistent with the general picture that mineral surfaces are often structurally and/or compositionally imperfect leading to a higher solubility than the bulk crystalline solid. This study stresses the urgent need, during interpretation of solubility data, of taking precautions to make certain that the observed solubility behavior for sparingly-soluble solids is assigned to the proper solid phase.

Water uptake by fresh Indonesian peat burning particles is limited by water-soluble organic matter

Science.gov (United States)

Chen, Jing; Hapsari Budisulistiorini, Sri; Itoh, Masayuki; Lee, Wen-Chien; Miyakawa, Takuma; Komazaki, Yuichi; Qing Yang, Liu Dong; Kuwata, Mikinori

2017-09-01

The relationship between hygroscopic properties and chemical characteristics of Indonesian biomass burning (BB) particles, which are dominantly generated from peatland fires, was investigated using a humidified tandem differential mobility analyzer. In addition to peat, acacia (a popular species at plantation) and fern (a pioneering species after disturbance by fire) were used for experiments. Fresh Indonesian peat burning particles are almost non-hygroscopic (mean hygroscopicity parameter, κ octanol-water partitioning method. κ values for the water extracts are high, especially for peat burning particles (A0 (a whole part of the water-soluble fraction): κ = 0.18, A1 (highly water-soluble fraction): κ = 0.30). This result stresses the importance of both the WSOC fraction and κ of the water-soluble fraction in determining the hygroscopicity of organic aerosol particles. Values of κ correlate positively (R = 0.89) with the fraction of m/z 44 ion signal quantified using a mass spectrometric technique, demonstrating the importance of highly oxygenated organic compounds to the water uptake by Indonesian BB particles. These results provide an experimentally validated reference for hygroscopicity of organics-dominated particles, thus contributing to more accurate estimation of environmental and climatic impacts driven by Indonesian BB particles on both regional and global scales.

A molecular study of gas solubility in nitrile rubber

Science.gov (United States)

Khawaja, Musab; Mostofi, Arash; Sutton, Adrian

2015-03-01

One of the most important uses of elastomers in the oil industry is for seals to encase and protect sensitive monitoring equipment from contamination by gases and liquids at the high pressures and temperatures in the well. Failure of such seals sometimes occurs on decompression when they are returned to the surface. The conditions in the well lead to gases being absorbed by Nitrile rubber (NBR) seals. NBR exhibits a strong permselectivity towards CO2 compared to other gases; something attributed experimentally to the enhanced solubility of CO2. In this study an explanation is sought at the molecular level for this phenomenon. A series of molecular mechanics calculations are performed to compute solubilities of different gases in NBR. The effect of acrylonitrile content on their solubilities is studied for the first time by simulation, and we discuss the important issue of convergence with respect to the sampling of different elastomer configurations. It is observed that the presence of cyano groups has a marked impact on the solubility of CO2 and an explanation is offered.

Some thermodynamic aspects of the solubility of iron in sodium

International Nuclear Information System (INIS)

Awasthi, S.P.; Sundaresan, M.

1984-01-01

Because of the use of liquid sodium as a heat transfer fluid in fast breeder reactors, its interaction with Fe and some alloying elements, has assumed great importance. Solubility is an important manifestation of this interaction, but there exists in literature a wide divergence in the data on the solubility of iron, which is known to have an intimate relationship with temperature and the concentration of available oxygen in sodium. An attempt has been made, here, to arrive at the mechanism of the observed enhanced solubility of iron in presence of oxygen by analysing the available experimental isothermal and athermal data on solubilities in literature by computing the relevant thermodynamic parameters for various probable interactions in the Na-O-Fe system. From comparison of these with the sign and magnitude of the theoretically calculated thermodynamic values, it has been shown that the predominant iron species existing in liquid sodium in presence of higher concentrations of oxygen is the soluble compound Na 4 FeO 3 . The most probable mechanism of the enhanced solubility of iron can be explained in terms of a sequence involving the initial formation of iron oxide (FeO) in liquid sodium, followed by its conversion to the compound Na 4 FeO 3 . (author)

Solubility and thermodynamic function of a new anticancer drug ibrutinib in 2-(2-ethoxyethoxy)ethanol + water mixtures at different temperatures

International Nuclear Information System (INIS)

Shakeel, Faiyaz; Salem-Bekhit, Mounir M.; Iqbal, Muzaffar; Haq, Nazrul

2015-01-01

Ibrutinib is a recently approved anticancer drug recommended for the treatment of mantle cell lymphoma and chronic lymphocytic leukemia. It has been reported as practically insoluble in water and hence it is available in the market at higher doses. Poor solubility of ibrutinib limits its development to oral solid dosage forms only. In this work, the solubilities of ibrutinib were measured in various 2-(2-ethoxyethoxy)ethanol (Carbitol) + water mixtures at T = (298.15 to 323.15) and p = 0.1 MPa. The solubility of ibrutinib was measured using an isothermal method. The thermodynamics function of ibrutinib was also studied. The measured solubilities of ibrutinib were correlated and fitted with Van’t Hoff, the modified Apelblat and Yalkowsky models. The results of curve fitting of all three models showed good correlation of experimental solubilities of ibrutinib with calculated ones. The mole fraction solubility of ibrutinib was observed highest in pure 2-(2-ethoxyethoxy)ethanol (2.67 · 10 −2 at T = 298.15 K) and lowest in pure water (1.43 · 10 −7 at T = 298.15 K) at T = (298.15 to 323.15) K. Thermodynamics data of ibrutinib showed an endothermic, spontaneous and an entropy-driven dissolution behavior of ibrutinib in all 2-(2-ethoxyethoxy)ethanol + water mixtures. Based on these results, ibrutinib has been considered as practically insoluble in water and freely soluble in 2-(2-ethoxyethoxy)ethanol. Therefore, 2-(2-ethoxyethoxy)ethanol could be used as a physiologically compatible cosolvent for solubilization and stabilization of ibrutinib in an aqueous media. The solubility data of this work could be extremely useful in preformulation studies and formulation development of ibrutinib

Factors affecting actinide solubility in a repository for spent fuel, 1

International Nuclear Information System (INIS)

Snellman, Margit

1986-07-01

The main tasks in the study were to get information on the chemical conditions in a repository for spent fuel and information on factors affecting releases of actinides from spent fuel and solubility of actinides in a repository for spent fuel. The work in this field started at the Reactor Laboratory of the Technical Research Centre of Finland (VTT) in 1982. This is a report on the effects on the main parameters, Eh, pH, carbonate, organic compounds, colloids, microbes and radiation on the actinide solubility in the nearfield of the repository. Another task has been to identify available models and reported experience from actinide solubility calculations with different codes. 167 refs

Solubility of niobium in austenite in the presence of Nb(C,N)

International Nuclear Information System (INIS)

Mei, P.R.; Bresciani Filho, E.

1983-01-01

It was developed some equations to calculate the solubility of niobium in austenite in the presence of NbC sub(0.87) or NbN. These equations were applied to steels with carbon, nitrogen and niobium content varying from 10 -3 to 1 wt %, and for 800-1300 0 C temperature range. The results obtained were compared with experimental data from literature, and showed a good agreement. Using those equations, it was developed an algorithm to calculate the solubility of niobium in austenite in the presence of niobium carbonitride (NbC sub(x) N sub(y)). The results obtained by this method were compared with experimental data, and also showed a good agreement. (Author) [pt

Respiratory carcinogenicity assessment of soluble nickel compounds.

Science.gov (United States)

Oller, Adriana R

2002-10-01

The many chemical forms of nickel differ in physicochemical properties and biological effects. Health assessments for each main category of nickel species are needed. The carcinogenicity assessment of water-soluble nickel compounds has proven particularly difficult. Epidemiologic evidence indicates an association between inhalation exposures to nickel refinery dust containing soluble nickel compounds and increased risk of respiratory cancers. However, the nature of this association is unclear because of limitations of the exposure data, inconsistent results across cohorts, and the presence of mixed exposures to water-insoluble nickel compounds and other confounders that are known or suspected carcinogens. Moreover, well-conducted animal inhalation studies, where exposures were solely to soluble nickel, failed to demonstrate a carcinogenic potential. Similar negative results were seen in animal oral studies. A model exists that relates respiratory carcinogenic potential to the bioavailability of nickel ion at nuclear sites within respiratory target cells. This model helps reconcile human, animal, and mechanistic data for soluble nickel compounds. For inhalation exposures, the predicted lack of bioavailability of nickel ion at target sites suggests that water-soluble nickel compounds, by themselves, will not be complete human carcinogens. However, if inhaled at concentrations high enough to induce chronic lung inflammation, these compounds may enhance carcinogenic risks associated with inhalation exposure to other substances. Overall, the weight of evidence indicates that inhalation exposure to soluble nickel alone will not cause cancer; moreover, if exposures are kept below levels that cause chronic respiratory toxicity, any possible tumor-enhancing effects (particularly in smokers) would be avoided.

CO2 Solubilities in Amide-based Brφnsted Acidic Ionic Liquids

International Nuclear Information System (INIS)

Palgunadi, Jelliarko; Im, Jin Kyu; Kang, Je Eun; Kim, Hoon Sik; Cheong, Min Serk

2010-01-01

A distinguished class of hydrophobic ionic liquids bearing a Brφnsted acidic character derived from amide-like compounds were prepared by a neutralization reaction of N,N-diethylformamide, N,N-dibutylformamide, 1-formylpiperidine, and ε-caprolactam with trifluoroacetic acid and physical absorptions of CO 2 in these ionic liquids were demonstrated and evaluated. CO 2 solubilities in these ionic liquids were influenced by the molecular structure of the cation and were apparently increased with the molar volume. Comparison based on a volume unit reveals that CO 2 solubilities in these liquids are relatively higher than those in imidazolium-based ionic liquids. Henry's coefficients calculated from low-pressure solubility tests at 313 to 333 K were used to derive the thermodynamics quantities. Enthalpy and entropy of solvation may share equal contributions in solubility

Thermodynamic Solubility Profile of Carbamazepine-Cinnamic Acid Cocrystal at Different pH.

Science.gov (United States)

Keramatnia, Fatemeh; Shayanfar, Ali; Jouyban, Abolghasem

2015-08-01

Pharmaceutical cocrystal formation is a direct way to dramatically influence physicochemical properties of drug substances, especially their solubility and dissolution rate. Because of their instability in the solution, thermodynamic solubility of cocrystals could not be determined in the common way like other compounds; therefore, the thermodynamic solubility is calculated through concentration of their components in the eutectic point. The objective of this study is to investigate the effect of an ionizable coformer in cocrystal with a nonionizable drug at different pH. Carbamazepine (CBZ), a nonionizable drug with cinnamic acid (CIN), which is an acidic coformer, was selected to prepare CBZ-CIN cocrystal and its thermodynamic solubility was studied in pH range 2-7. Instead of HPLC that is a costly and time-consuming method, a chemometric-based approach, net analyte signal standard addition method, was selected for simultaneous determination of CBZ and CIN in solution. The result showed that, as pH increases, CIN ionization leads to change in CBZ-CIN cocrystal solubility and stability in solution. In addition, the results of this study indicated that there is no significant difference between intrinsic solubility of CBZ and cocrystal despite the higher ideal solubility of cocrystal. This verifies that ideal solubility is not good parameter to predict cocrystal solubility. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling

International Nuclear Information System (INIS)

Levesque, M.

2010-11-01

Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low temperatures and of the phenomena inducing preferential segregation of one element at grain boundaries or at surfaces. In this context, this work contributes to the multi-scale study of the model iron-chromium alloy and their free surfaces by numerical simulations. This study begins with ab initio calculations of properties related to the mixture of atoms of iron and chromium. We highlight complex dependency of the magnetic moments of the chromium atoms on their local chemical environment. Surface properties are also proving sensitive to magnetism. This is the case of impurity segregation of chromium in iron and of their interactions near the surface. In a second step, we construct a simple energy model for high numerical efficiency. It is based on pair interactions on a rigid lattice to which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that we compare to Monte Carlo simulations. The last step of our work is to introduce free surfaces in our model. We then study the effect of ab initio calculated bulk and surface properties on surface segregation.Finally, we calculate segregation isotherms. We therefore propose an evolution model of surface composition of iron-chromium alloys as a function of bulk composition. which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that

Correlation between ionic size and valence state of tetra, penta and hexavalent B-site substitution with solubility limit, phase transformation and multiferroic properties of Bi0.875Eu0.125FeO3

Science.gov (United States)

Mumtaz, Fiza; Jaffari, G. Hassnain; Hassan, Qadeer ul; Shah, S. Ismat

2018-06-01

We present detailed comparative study of effect of isovalent i.e. Eu+3 substitution at A-site and tetra (Ti+4, Zr+4), penta (V+5) and hexavalent (W+6) substitutions at B-site in BiFeO3. Eu+3 substitution led to phase transformation and exhibited mixed phases i.e. rhombohedral and orthorhombic, while tetravalent substituents (Ti+4 and Zr+4) led to stabilization of cubic phase. In higher valent (i.e. V+5 and W+6) cases solubility limit was significantly reduced where orthorhombic phase was observed as in the case of parent compound. Phase transformation as a consequence of increase in microstrain and chemical pressure induced by the substituent has been discussed. Solubility limit of different B-site dopants i.e. Zr, W and V was extracted to 5%, 2% and 2%, respectively. Extra phases in various cases were Bi2Fe4O9, Bi25FeO40, Bi14W2O27, and Bi23V4O44.5 and their fractional amount have been quantified. Ti was substituted up to 15% and has been observed to be completely soluble in the parent compound. Solubility limits depends on ionic radii mismatch and valance difference of Fe+3 and dopant, in which valance difference plays more dominant role. Solubility limit and phase transformation has been explained in terms of change in bond strength and tolerance factor induced by incorporation of dopant which depend on its size and valence state. Detail optical, dielectric, ferroelectric, magnetic and transport properties of Eu and Ti co-doped samples and selected low concentration B-site doped compositions (i.e. 2%) have presented and discussed. Two d-d transitions and three charge transfer transitions were observed within UV-VIS range. Both change in cell volume for the same phase and transformation in crystal structure affects the band gap. Increase in room temperature dielectric constant and saturation polarization was also found to increase in case of Eu-Ti co-doped samples with increasing concentration of Ti. Substitution of Eu at A-site and Ti at B-site led to

Sub 100 nm proton beam micromachining: theoretical calculations on resolution limits

International Nuclear Information System (INIS)

Kan, J.A. van; Sum, T.C.; Osipowicz, T.; Watt, F.

2000-01-01

Proton beam micromachining is a novel direct-write process for the production of three-dimensional (3D) microstructures. A focused beam of MeV protons is scanned in a pre-determined pattern over a suitable resist material (e.g. PMMA or SU-8) and the latent image formed is subsequently developed chemically. In this paper calculations on theoretical resolution limits of proton beam micromachined three-dimensional microstructures are presented. Neglecting the finite beam size, a Monte Carlo ion transport code was used in combination with a theoretical model describing the delta-ray (δ-ray) energy deposition to determine the lateral energy deposition distribution in PMMA resist material. The energy deposition distribution of ion induced secondary electrons (δ-rays) has been parameterized using analytical models. It is assumed that the attainable resolution is limited by a convolution of the spread of the ion beam and energy deposition of the δ-rays

Issues concerning the determination of solubility products of sparingly soluble crystalline solids. Solubility of HfO{sub 2}(cr)

Energy Technology Data Exchange (ETDEWEB)

Rai, Dhanpat [Rai Enviro-Chem, LLC, Yachats, OR (United States); Kitamura, Akira [Japan Atomic Energy Agency, Ibaraki (Japan); Rosso, Kevin M. [Pacific Northwest National Laboratory, Richland, WA (United States); Sasaki, Takayuki; Kobayashi, Taishi [Kyoto Univ. (Japan)

2016-11-01

Solubility studies were conducted with HfO{sub 2}(cr) solid as a function HCl and ionic strength ranging from 2.0 to 0.004 mol kg{sup -1}. These studies involved (1) using two different amounts of the solid phase, (2) acid washing the bulk solid phase, (3) preheating the solid phase to 1400 C, and (4) heating amorphous HfO{sub 2}(am) suspensions to 90 C to ascertain whether the HfO{sub 2}(am) converts to HfO{sub 2}(cr) and to determine the solubility from the oversaturation direction. Based on the results of these treatments it is concluded that the HfO{sub 2}(cr) contains a small fraction of less crystalline, but not amorphous, material [HfO{sub 2}(lcr)] and this, rather than the HfO{sub 2}(cr), is the solubility-controlling phase in the range of experimental variables investigated in this study. The solubility data are interpreted using both the Pitzer and SIT models and they provide log{sub 10} K{sup 0} values of -(59.75±0.35) and -(59.48±0.41), respectively, for the solubility product of HfO{sub 2}(lcr)[HfO{sub 2}(lcr) + 2H{sub 2}O ↔ Hf{sup 4+} + 4OH{sup -}]. The log{sub 10} of the solubility product of HfO{sub 2}(cr) is estimated to be < -63. The observation of a small fraction of less crystalline higher solubility material is consistent with the general picture that mineral surfaces are often structurally and/or compositionally imperfect leading to a higher solubility than the bulk crystalline solid. This study stresses the urgent need, during interpretation of solubility data, of taking precautions to make certain that the observed solubility behavior for sparingly-soluble solids is assigned to the proper solid phase.

IMPROVEMENT OF SOLUBILITY OF BADLY WATER SOLUBLE DRUG (IBUPROFEN) BY USING SURFACTANTS AND CARRIERS

OpenAIRE

Md. Zakaria Faruki*, Rishikesh, Elizabeth Razzaque, Mohiuddin Ahmed Bhuiyan

2013-01-01

ABSTRACT: Although there was a great interest in solid dispersion systems during the past four decades to increase dissolution rate and bioavailability of badly water-soluble drugs, their profitable use has been very limited, primarily because of manufacturing difficulties and stability problems. In this study solid solutions of drugs were generally produced by fusion method. The drug along with the excipients (surfactants and carriers) was heated first and then hardened by cooling to room te...

The impact of solvent relative permittivity on the dimerisation of organic molecules well below their solubility limits: examples from brewed coffee and beyond.

Science.gov (United States)

Bradley, Ellen S; Hendon, Christopher H

2017-03-22

The formation of aqueous intermolecular dimers is governed by both the nature and strength of the intermolecular interactions and the entropy of dissolution. The former interaction energies are determined by the polarity of the solvent and the functionality of the solute. Using quantum chemical methods, we probe the energetics of dimer formation of representative compounds found in coffee well below their solubility limits. We find that with the exclusion of entropy, the dimer formation is thermodynamically unfavorable with negligible dependence on the dielectric medium.

Synthesis, characterization and fluorescent properties of water-soluble glycopolymer bearing curcumin pendant residues.

Science.gov (United States)

Zhang, Haisong; Yu, Meng; Zhang, Hailei; Bai, Libin; Wu, Yonggang; Wang, Sujuan; Ba, Xinwu

2016-08-01

Curcumin is a potential natural anticancer drug with low oral bioavailability because of poor water solubility. The aqueous solubility of curcumin is enhanced by means of modification with the carbohydrate units. Polymerization of the curcumin-containing monomer with carbohydrate-containing monomer gives the water-soluble glycopolymer bearing curcumin pendant residues. The obtained copolymers (P1 and P2) having desirable water solubility were well-characterized by infrared spectroscopy (IR), nuclear magnetic resonance (NMR), gel permeation chromatography (GPC), UV-Vis absorption spectroscopy, and photoluminescence spectroscopy. The copolymer P2 with a molar ratio of 1:6 (curcumin/carbohydrate) calculated from the proton NMR results exhibits a similar anticancer activity compared to original curcumin, which may serve as a potential chemotherapeutic agent in the field of anticancer medicine.

Modelling uranium solubilities in aqueous solutions: Validation of a thermodynamic data base for the EQ3/6 geochemical codes

International Nuclear Information System (INIS)

Puigdomenech, I.; Bruno, J.

1988-01-01

Experimental solubilities of U 4+ and UO 2 2+ that are reported in the literature have been collected. Data on oxides, hydroxides and carbonates have been selected for this work. They include results both at 25 degrees C and at higher temperatures. The literature data have been compared with calculated uranium solubilities obtained with the EQ3/6 geochemical modelling programs and an uranium thermodynamic data base selected for the Swedish nuclear waste management program. This verification/validiation exercise has shown that more experimental data is needed to determine the chemical composition of anionic uranyl hydroxo complexes as well as their equilibrium constants of formation. There is also a need for more solubility data on well characterised alkaline or alkaline-earth uranates. For the uranyl carbonate system, the calculated results agree reasonably well with the experimental literature values, which span over a wide range of pH, (CO 3 2- ) T , CO 2 (g)-pressure, and T. The experimental solubility of UO 2 (s) agrees also well with the EQ3/6 calculations for pH greater than 6. However, in more acidic solutions the experimental solubilities are higher than the calculated values. This is due to the formation of polynuclear hydroxo complexes of uranium, which are not well characterised, and are not included in the thermodynamic data base used in this study. (authors)

Thermodynamic interactions of water-soluble homopolymers and double-hydrophilic diblock copolymer

International Nuclear Information System (INIS)

Yazici, D. Topaloglu; Askin, A.; Buetuen, V.

2008-01-01

Thermodynamic interaction parameters of water-soluble poly[2-(dimethylamino)ethyl methacrylate] (DMA) and poly[2-(N-morpholino)ethyl methacrylate] (MEMA) homopolymers and their diblock copolymer (DMA-MEMA) were investigated at the temperatures above their glass-transition temperatures (T g ) by inverse gas chromatography (IGC) method. Sorption thermodynamic parameters of some aliphatic, alicyclic and aromatic hydrocarbons, weight fraction activity coefficients, Flory-Huggins interaction parameters, and solubility parameters for hydrocarbons and polymers were calculated. It was observed that sorption thermodynamic parameters on (co)polymers depend on the molecular structures of hydrocarbons. Evaluating both the calculated values of the weight fraction activity coefficients and Flory-Huggins interaction parameters, the solving ability of the hydrocarbons for DMA, MEMA homopolymers, and DMA-MEMA diblock copolymer decreased in the following sequence: Aromatic > alicyclic > aliphatic hydrocarbons

Solubility of simulated PWR primary circuit corrosion products

International Nuclear Information System (INIS)

Kunig, R.H.; Sandler, Y.L.

1986-08-01

The solubility behavior of non-stoichiometric nickel ferrites, nickel-cobalt ferrites, and magnetite, as model substances for the corrosion products (''crud'') formed in nuclear pressurized water reactors, was studied in a flow system in aqueous solutions of lithium hydroxide, boric acid, and hydrogen with pH, temperature, and hydrogen concentrations as parameters. Below the temperature region of 300 to 330 0 C, at hydrogen concentrations of 25 to 40 cm 3 /kg H 2 O as used during reactor operation, the solubility of nickel-cobalt ferrite is the same as that of Ni and Co/sub x/Fe/sub 3-x/O 4 (x 3 /kg of hydrogen, the equilibrium iron and nickel solubilities increase congruently down to about 100 0 C, in a manner consistent with the solubility of Fe 3 O 4 , but sharply decline at lower temperatures, apparently due to formation of a borated layer. A cooldown experiment on a time scale of a typical Westinghouse reactor shutdown, as well as static experiments carried out on various ferrite samples at 60 0 C show that after addition of oxygen or peroxide evolution of nickel (and possibly cobalt) above the equilibrium solubility in hydrogen depends on the presence of dissociation products prior to oxidation. Thermodynamic calculations of various reduction and oxidative decomposition reactions for stoichiometric and non-stoichiometric nickel ferrite and cobalt ferrite are presented. Their significance to evolutions of nickel and cobalt on reactor shutdown is discussed. 30 refs., 38 figs., 34 tabs

Solubility limit of Mn{sup 2+} ions in Zn{sub 1−x}Mn{sub x}Te nanocrystals grown within an ultraviolet-transparent glass template

Energy Technology Data Exchange (ETDEWEB)

Silva, Alessandra dos Santos, E-mail: alemestrado@gmail.com [Universidade Federal de Uberlândia, Laboratório de Novos Materiais Isolantes e Semicondutores (LNMIS), Instituto de Física (Brazil); Silva, Sebastião William da; Morais, Paulo Cesar de [Universidade de Brasília, Núcleo de Física Aplicada, Instituto de Física (Brazil); Dantas, Noelio Oliveira [Universidade Federal de Uberlândia, Laboratório de Novos Materiais Isolantes e Semicondutores (LNMIS), Instituto de Física (Brazil)

2016-05-15

This paper reports on the synthesis of Zn{sub 1−x}Mn{sub x}Te nanocrystals (NCs) (with 0 ≤ x ≤ 0.800) within a PZABP glass system (P{sub 2}O{sub 5}–ZnO–Al{sub 2}O{sub 3}–BaO–PbO) using the fusion method. The as-grown samples were investigated by optical absorption measurements, atomic force microscopy, X-ray diffraction, and Raman spectroscopy. The mean radius of the as-produced NCs (around R ≈ 2.2 nm) was well below the exciton Bohr radius of the bulk ZnTe (5.2 nm). All the characterization techniques employed in this report confirmed the successful inclusion of Mn{sup 2+} ions in the ZnTe-based NCs (Zn{sub 1−x}Mn{sub x}Te NCs) up to the nominal solubility limit of x = 0.100. Above this solubility limit (around x = 0.100), one can observe the formation of MnO and α-MnO{sub 2} NCs, since the nucleation rate for the formation of these NCs is greater than that of Zn{sub 1−x}Mn{sub x}Te NCs, at high x concentrations.Graphical abstract.

Mass transport of soluble species through backfill into surrounding rock

International Nuclear Information System (INIS)

Kang, Chul Hyung; Park, Hun Hwee

1992-01-01

Some soluble species may not be solubility-limited or congruent-released with the matrix species. For example, during the operation of the nuclear reactor, the fission products can be accumulated in the fuel-cladding gap, void, and grain boundaries of the fuel rods. In the waste package for spent-fuel placed in a geologic repository, the high solubility species of these fission products accumulated in the 'gap', e.g. cesium or iodine are expected to dissolve rapidly when ground water penetrates fuel rods. The time and space dependent mass transport for high solubility nuclides in the gap is analyzed, and its numerical illustrations are demonstrated. The approximate solution that is valid for all times is developed, and validated by comparison with an asymptotic solution and the solution obtained by the numerical inversion of Laplace transform covering the entire time span. (Author)

Gas solubilities widespread applications

CERN Document Server

Gerrard, William

1980-01-01

Gas Solubilities: Widespread Applications discusses several topics concerning the various applications of gas solubilities. The first chapter of the book reviews Henr's law, while the second chapter covers the effect of temperature on gas solubility. The third chapter discusses the various gases used by Horiuti, and the following chapters evaluate the data on sulfur dioxide, chlorine data, and solubility data for hydrogen sulfide. Chapter 7 concerns itself with solubility of radon, thoron, and actinon. Chapter 8 tackles the solubilities of diborane and the gaseous hydrides of groups IV, V, and

The determination of solubility parameters of solvents and polymers by means of correlations with other physical quantities

NARCIS (Netherlands)

Koenhen, D.M.; Smolders, C.A.

1975-01-01

Correlations of solvent solubility parameters with molar attraction constants and with properties like surface tension, dipole moment, and index of refraction have been explored. From relations found to be valid for solvents, it is possible to calculate the solubility parameters for polymers. A

Solubility effects in waste-glass/demineralized-water systems

International Nuclear Information System (INIS)

Fullam, H.T.

1981-06-01

Aqueous systems involving demineralized water and four glass compositions (including standins for actinides and fission products) at temperatures of up to 150 0 C were studied. Two methods were used to measure the solubility of glass components in demineralized water. One method involved approaching equilibrium from subsaturation, while the second method involved approaching equilibrium from supersaturation. The aqueous solutions were analyzed by induction-coupled plasma spectrometry (ICP). Uranium was determined using a Scintrex U-A3 uranium analyzer and zinc and cesium were determined by atomic absorption. The system that results when a waste glass is contacted with demineralized water is a complex one. The two methods used to determine the solubility limits gave very different results, with the supersaturation method yielding much higher solution concentrations than the subsaturation method for most of the elements present in the waste glasses. The results show that it is impossible to assign solubility limits to the various glass components without thoroughly describing the glass-water systems. This includes not only defining the glass type and solution temperature, but also the glass surface area-to-water volume ratio (S/V) of the system and the complete thermal history of the system. 21 figures, 22 tables

SORPTION AND SOLUBILITY OF LOW-SHRINKAGE RESIN-BASED DENTAL COMPOSITES

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Sevda Yantcheva

2016-04-01

Full Text Available Background: Resin-based composites are well-established restorative materials. However, these materials may absorb significant amounts of water when exposed to aqueous environments. Sorption and solubility are affecting composite restorations by two different mechanisms; the first is the up taking of water producing an increased weight and the second is the dissolution of materials in water, leading to a weight reduction of the final conditioned samples. Objective: To measure the water sorption and solubility of different low-shrinkage resin-based composites. Six materials were selected: Filtek P60, Filtek Ultimate, SonicFill, Filtek Silorane, Kalore and Venus Diamond. Materials and methods: Five disc specimens were prepared of each material and polymerized with diode light-curing unit. Water sorption and solubility of the different materials were were calculated by means of weighting the samples before and after water immersion and desiccation. Data were statistically analyzed using Shapiro-Wilk One Way Analysis of Variance followed by the Holm-Sidak comparison test . Results: There were significant differences (p<=0.001 between materials regarding sorption and solubility. Regarding sorption F. Silorane showed lowest values, followed by SonicFill, without significant difference between them. Statistical significant differences exist between F. Silorane and F.P60, F. Ultimate, Kalore. Significant differences exist between SonicFill and F. Ultimate. F.Silorane (-0.018 and Kalore (-0.010 showed lowest values of solubility but there were marginal difference among all composites investigated. Conclusions: 1.The material with lowest values of sorption and solubility was F.Silorane. 2. The attained sorption and solubility values for composites are influenced by the differences in resin matrix composition and filler contend. 3. Modifications of dimethacrylate matrix did not minimize significantly sorption and solubility of composites. 4. Besides water

Dissolution rates and solubility of some metals in liquid gallium and aluminum

International Nuclear Information System (INIS)

Yatsenko, S P; Sabirzyanov, N A; Yatsenko, A S

2008-01-01

The effect of liquid gallium and aluminum on some hard metals leading to dissolution and formation of intermetallic compounds (IMC) under static conditions and rotation of a specimen is studied. The solubility parameters from the Clapeyron-Clausius equation were considered to estimate the stability of still not studied metals. The presented experimental data on solubility and corrosion in a wide temperature range allow to calculate a number of parameters useful in manufacturing and application of master-alloys

Solubility of 3-Caffeoylquinic Acid in Different Solvents at 291-340 K

Science.gov (United States)

Wang, Y. T.; Zhang, C. L.; Cheng, X. L.; Zhao, J. H.; Wang, L. C.

2017-12-01

Using a laser monitoring observation technique the solubilities of 3-caffeoylquinic acid in pure solvents, water, methanol, ethanol, 1-propanol, 1-butanol, and two mixed solvents, methanol + water, ethanol + water have been determined at temperature range from 291-340 K. The experimental data were correlated by the modified Apelblat equation, λ h equation, and ideal model. The calculated solubilities were turned out very consistent with the experimental results, and the modified Apelblat equation shows the best agreement.

Measurement and correlation of solubility of anthraquinone dyestuffs in supercritical carbon dioxide

International Nuclear Information System (INIS)

Alwi, Ratna Surya; Tanaka, Tatsuro; Tamura, Kazuhiro

2014-01-01

Highlights: • Solubility of anthraquinone dyestuffs in supercritical carbon dioxide was obtained. • Measured at T = (323.15, 353.15, and 383.15) K and at (12.5 to 25.0) MPa. • Correlated with empirical equations expressed in terms of sc-CO 2 density. • Analyzed thermodynamically by solution model and PRSVera equation of state. • Good agreement between experimental and calculated solubilities was obtained. - Abstract: Solubility data of 1,4-diaminoanthraquinone (C.I. Disperse Violet 1) and 1,4-bis(ethylamino)anthraquinone (C.I. Solvent Blue 59) in supercritical carbon dioxide (sc-CO 2 ) have been measured at the temperatures of (323.15, 353.15, and 383.15) K and over the pressure range from (12.5 to 25.0) MPa by a flow-type apparatus. The solubility of two anthraquinone dyestuffs was obtained over the mole fraction ranges of (1.3 to 26.1) · 10 −7 for 1,4-diaminoanthraquinone (C.I. Disperse Violet 1) and (1.1 to 148.5) · 10 −7 for 1,4-bis(ethylamino)anthraquinone (C.I. Solvent Blue 59). The experimental results have been correlated with the empirical equations of Mendez-Santiago–Teja and Kumar–Johnston expressed in terms of the density of sc-CO 2 , and also analyzed thermodynamically by the regular solution model with the Flory–Huggins theory and the Peng–Robinson equation of state modified by Stryjek and Vera (PRSV-EOS) with the conventional mixing rules. Good agreement between the experimental and calculated solubilities of the dyestuffs was obtained

Solubility of salicylic acid in pure alcohols at different temperatures

International Nuclear Information System (INIS)

Lim, Junhyuk; Jang, Sunghyun; Cho, Hye Kyoung; Shin, Moon Sam; Kim, Hwayong

2013-01-01

Highlights: ► Solubility data of salicylic acid in pure alkanols were measured. ► The experimental data were correlated with NRTL, UNIQUAC and Wilson models. ► The data are fit well with all three models for the six pure alcohols studied. ► Adjustable interaction parameters were suggested. - Abstract: This work focused on the experimental measurements and the numerical calculations of the solubility of salicylic acid in various alcohols. The solubility of salicylic acid in pure alcohols was determined using a (solid + liquid) equilibrium measurement apparatus at temperatures ranging from (278.15 to 318.15) K. Also, the melting temperature and fusion enthalpy of salicylic acid were determined by a differential scanning calorimeter (TA instrument Q100). The experimental results were correlated with the equation for solubility of a solid in a liquid with the nonrandom two liquid (NRTL), universal quasi-chemical (UNIQUAC) and Wilson models for liquid phase activity coefficients to validate the quality of the data taken. Adjustable interaction parameters were also provided. The experimental data fit appropriately with all three models for the pure alcohols studied.

Temperature and salt addition effects on the solubility behaviour of some phenolic compounds in water

International Nuclear Information System (INIS)

Noubigh, Adel; Abderrabba, Manef; Provost, Elise

2007-01-01

Solubility-temperature dependence data for six phenolic compounds (PhC), contained in olive mill wastewater (OMWW), in water and in some chloride salts (KCl, NaCl, and LiCl) aqueous solutions have been presented and solution standard molar enthalpies (Δ sol H 0 ) were determined using Van't Hoff plots. The temperature was varied from 293.15 K to 318.15 K. Solubility data were estimated using a thermostated reactor and HPLC analysis. It has been observed that solubility, in pure water and in aqueous chloride solutions, increases with increasing temperature. The salting-out LiCl > NaCl > KCl order obtained at 298.15 K is confirmed. Results were interpreted in terms of the salt hydration shells and the ability of the solute to form hydrogen-bond with water. The standard molar Gibbs free energies of transfer of PhC (Δ tr G 0 ) from pure water to aqueous solutions of the chloride salts have been calculated from the solubility data. In order to estimate the contribution of enthalpic and entropic terms, standard molar enthalpies (Δ tr H 0 ) and entropies (Δ tr S 0 ) of transfer have also been calculated. The decrease in solubility is correlated to the positive Δ tr G 0 value which is mainly of enthalpic origin

Solubility relations in the ternary system NaCl-CsCl-H2O at 1 atm. 1. Solubilities of halite from 20 to 100 °C

Science.gov (United States)

Chou, I.-Ming; Lee, R.D.

1983-01-01

Solubilities of halite in the ternary system NaCl-CsCl-H2O have been determined by the visual polythermal method at 1 atm from 20 to 100??C along five constant CsCl/(CsCl + H2O) weight ratio lines. These five constant weight ratios are 0.1, 0.2, 0.3, 0.4, and 0.5. The maximum uncertainties in these measurements are ??0.02 wt % NaCl and ??0.15??C. The data along each constant CsCl/(CsCl + H2O) weight ratio line were regressed to a smooth curve. The maximum deviation of the measured solubilities from the smooth curves is 0.06 wt % NaCl. Isothermal solubilities of halite were calculated from smoothed curves at 25, 50, and 75??C.

Thermodynamic method for obtaining the solubilities of complex medium-sized chemicals in pure and mixed solvents

DEFF Research Database (Denmark)

Abildskov, Jens; O'Connell, J.P.

2005-01-01

This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding cos....... Though we present no new solution theory, the paper shows an especially efficient use of thermodynamic models for solvent and cosolvent selection for product formulations. Examples and discussion of applications are given. (c) 2004 Elsevier B.V. All rights reserved.......This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding...

Soluble Non-ammonia Nitrogen in Ruminal and Omasal Digesta of Korean Native Steers Supplemented with Soluble Proteins

Directory of Open Access Journals (Sweden)

C. W. Choi

2012-09-01

Full Text Available An experiment was conducted to study the effect of soluble protein supplements on concentration of soluble non-ammonia nitrogen (SNAN in the liquid phase of ruminal (RD and omasal digesta (OD of Korean native steers, and to investigate diurnal pattern in SNAN concentration in RD and OD. Three ruminally cannulated Korean native steers in a 3×3 Latin square design consumed a basal diet of rice straw and corn-based concentrate (control, and that supplemented (kg/d DM basis with intact casein (0.24; IC or acid hydrolyzed casein (0.46; AHC. Ruminal digesta was sampled using a vacuum pump, whereas OD was collected using an omasal sampling system at 2.0 h intervals after a morning feeding. The SNAN fractions (free amino acid (AA, peptide and soluble protein in RD and OD were assessed using the ninhydrin assay. Concentrations of free AA and total SNAN in RD were significantly (p<0.05 lower than those in OD. Although free AA concentration was relatively high, mean peptide was quantitatively the most important fraction of total SNAN in both RD and OD, indicating that degradation of peptide to AA rather than hydrolysis of soluble protein to peptide or deamination may be the most limiting step in rumen proteolysis of Korean native steers. Diurnal variation in peptide concentration in OD for the soluble protein supplemented diets during the feeding cycle peaked 2 h post-feeding and decreased thereafter whereas that for the control was relatively constant during the entire feeding cycle. Diurnal variation in peptide concentration was rather similar between RD and OD.

Solubility study of Tc(IV) in a granitic water

International Nuclear Information System (INIS)

Liu, D.J.; Yao, J.; Wang, B.; Bruggeman, C.; Maes, N.

2007-01-01

The deep geological disposal of the high level radioactive wastes is expected to be a safe disposal method in most countries. The long-lived fission product 99 Tc is present in large quantities in nuclear wastes and its chemical behavior in aqueous solution is of considerable interest. Under oxidizing conditions technetium exists as the anionic species TcO 4 - whereas under the reducing conditions, expected to exist in a deep geological repository, it is generally predicted that technetium will be present as TcO 2 .nH 2 O. Hence, the mobility of Tc(IV) in reducing groundwater may be limited by the solubility of TcO 2 .nH 2 O under these conditions. Due to this fact it is important to investigate the solubility of TcO 2 .nH 2 O. The solubility determines the release of radionuclides from waste form and is used as a source term in radionuclide migration analysis in performance assessment of radioactive waste repository. Technetium(IV) was prepared by reduction of a technetate solution with Sn 2+ . The solubility of Tc(IV) has been determined in simulated groundwater and redistilled water under aerobic and anaerobic conditions. The effects of pH and CO 3 2- concentration of solution on solubility of Tc(IV) were studied. The concentration of total technetium and Tc(IV) species in the solutions were periodically determined by separating the oxidized and reduced technetium species using a solvent extraction procedure and counting the beta activity of the 99 Tc with a liquid scintillation counter. The experimental results show that the rate of oxidation of Tc(IV) in simulated groundwater and redistilled water is about (1.49 ∝ 1.86) x 10 -9 mol L -1 d -1 under aerobic conditions, while no Tc(IV) oxidation was detected in simulated groundwater and redistilled water under anaerobic conditions. Under aerobic or anaerobic conditions the solubility of Tc(IV) in simulated groundwater and redistilled water is equal on the whole after centrifugation or ultrafiltration. The

On the solubility of nicotinic acid and isonicotinic acid in water and organic solvents

International Nuclear Information System (INIS)

Abraham, Michael H.; Acree, William E.

2013-01-01

Highlights: ► Solubilities of nicotinic acid and isonicotinic acids in organicsolvents have been determined. ► Solubilities are used to calculate Abraham descriptors for the two acids. ► These descriptors then yield water-solvent and gas-solvent partitions into numerous solvents. ► The solubility of the neutral acids in water is obtained. ► The method is straightforward and can be applied to any set of compound solubilities. -- Abstract: We have determined the solubility of nicotinic acid in four solvents and the solubility of isonicotinic acid in another four solvents. These results, together with literature data on the solubility of nicotinic acid in five other organic solvents and isonicotinic acid in four other organic solvents, have been analyzed through two linear Gibbs energy relationships in order to extract compound properties, or descriptors, that encode various solute–solvent interactions. The descriptors for nicotinic acid and isonicotinic acid can then be used in known equations for partition of solutes between water and organic solvents to predict partition coefficients and then further solubility in a host of organic solvents, as well as to predict a number of other physicochemical properties

Solubility study of Tc(Ⅳ) in a granitic water

International Nuclear Information System (INIS)

Liu Dejun; Yao Jun; Wang Bo

2008-01-01

The deep geological disposal of the high level radioactive wastes is expected to be a safe disposal method in most countries. The long-lived fission product 99 Tc is present in large quantities in nuclear wastes and its chemical behavior in aqueous solution is of considerable interest. Under oxidizing conditions technetium exists as the anionic species TcO 4 - whereas under the reducing conditions, expected to exist in a deep geological repository, it is generally predicted that technetium will be present as TcO 2 -nH 2 O. Hence, the mobility of Tc(Ⅳ) in reducing groundwater may be limited by the solubility of TcO 2 ·nH 2 O under these conditions. Due to this fact it is important to investigate the solubility of TcO 2 ·nH 2 O. The solubility determines the release of radionuclides from waste form and is used as a source term in radionuclide migration analysis in performance assessment of radioactive waste repository. Technetium (Ⅳ) was prepared by reduction of a technetate solution with Sn 2+ . The solubility of Tc(Ⅳ) has been determined in simulated groundwater and redistilled water under aerobic and anaerobic conditions. The effects of pH and CO 3 2- concentration of solution on solubility of Tc(Ⅳ) were studied. The concentration of total technetium and Tc(Ⅳ) species in the solutions were periodically determined by separating the oxidized and reduced technetium species using a solvent extraction procedure and counting the beta activity of the 99 Tc with a liquid scintillation counter. The experimental results show that the rate of oxidation of Tc(Ⅳ) in simulated groundwater and redistilled water is about (1.49-1.86)x10 -9 mol·L -1 d -1 under aerobic conditions, while no Tc(Ⅳ) oxidation was detected in simulated groundwater and redistilled water under anaerobic conditions. Under aerobic or anaerobic conditions the solubility of Tc(Ⅳ) in simulated groundwater and redistilled water is equal on the whole after centrifugation or ultrafiltration. The

Calculation of Physicochemical Properties for Short- and Medium-Chain Chlorinated Paraffins

Science.gov (United States)

Glüge, Juliane; Bogdal, Christian; Scheringer, Martin; Buser, Andreas M.; Hungerbühler, Konrad

2013-06-01

Short- and medium-chain chlorinated paraffins are potential PBT chemicals (persistent, bioaccumulative, toxic) and short-chain chlorinated paraffins are under review for inclusion in the UNEP Stockholm Convention on Persistent Organic Pollutants. Despite their high production volume of more than one million metric tonnes per year, only few data on their physicochemical properties are available. We calculated subcooled-liquid vapor pressure, subcooled-liquid solubility in water and octanol, Henry's law constant for water and octanol, as well as the octanol-water partition coefficient with the property calculation methods COSMOtherm, SPARC, and EPI Suite™, and compared the results to experimental data from the literature. For all properties, good or very good agreement between calculated and measured data was obtained for COSMOtherm; results from SPARC were in good agreement with the measured data except for subcooled-liquid water solubility, whereas EPI Suite™ showed the largest discrepancies for all properties. After critical evaluation of the three property calculation methods, a final set of recommended property data for short- and medium-chain chlorinated paraffins was derived. The calculated property data show interesting relationships with chlorine content and carbon chain length. Increasing chlorine content does not cause pronounced changes in water solubility and octanol-water partition coefficient (KOW) as long as it is below 55%. Increasing carbon chain length leads to strong increases in KOW and corresponding decreases in subcooled-liquid water solubility. The present data set can be used in further studies to assess the environmental fate and human exposure of this relevant compound class.

Solubility determination and thermodynamic modelling of allisartan isoproxil in different binary solvent mixtures from T = (278.15 to 313.15) K and mixing properties of solutions

International Nuclear Information System (INIS)

Yang, Yaoyao; Yang, Peng; Du, Shichao; Li, Kangli; Zhao, Kaifei; Xu, Shijie; Hou, Baohong; Gong, Junbo

2016-01-01

Highlights: • The solubility of allisartan isoproxil in binary solvent mixtures were determined. • Apelblat, CNIBS/R-K and Jouyban-Acree models were used to correlate the solubility. • Solubility parameter theory was used to explain the co-solvency phenomenon. • Regular mixing rules were used to calculate solubility parameter of binary solvents. • The mixing thermodynamics were calculated and discussed based on NRTL model. - Abstract: In this work, the solubility of allisartan isoproxil in binary solvent mixtures, including (acetone + water), (acetonitrile + water) and (methanol + water), was determined by a gravimetric method with the temperature ranging from (278.15 to 313.15) K at atmospheric pressure (p = 0.1 MPa). The solubility of allisartan isoproxil in three binary solvent mixtures all increased with the rising of temperature at a constant solvent composition. For the binary solvent mixtures of (methanol + water), the solubility increased with the increasing of methanol fraction, while it appeared maximum value at a certain solvent composition in the other two binary solvent mixtures (acetone + water and acetonitrile + water). Based on the theory of solubility parameter, Fedors method and two mixing rules were employed to calculate the solubility parameters, by which the proximity of solubility parameters between allisartan isoproxil and binary solvent mixtures explained the co-solvent phenomenon. Additionally, the modified Apelblat equation, CNIBS/R-K model and Jouyban-Acree model were used to correlate the solubility data in binary solvent mixtures, and it turned out that all the three correlation models could give a satisfactory result. Furthermore, the mixing thermodynamic properties were calculated based on NRTL model, which indicated that the mixing process was spontaneous and exothermic.

EFFECT OF HEAT TREATMENT ON SOYBEAN PROTEIN SOLUBILITY

Directory of Open Access Journals (Sweden)

RODICA CĂPRIŢĂ

2007-05-01

Full Text Available The use of soybean products in animal feeds is limited due to the presence of antinutritional factors (ANF. Proper heat processing is required to destroy ANF naturally present in raw soybeans and to remove solvent remaining from the oil extraction process. Over and under toasting of soybean causes lower nutritional value. Excessive heat treatment causes Maillard reaction which affects the availability of lysine in particular and produces changes to the chemical structure of proteins resulting in a decrease of the nutritive value. The objective of this study was to evaluate the effect of heating time on the protein solubility. The investigation of the heating time on protein solubility in soybean meal (SBM revealed a negative correlation (r = -0.9596. Since the urease index is suitable only for detecting under processed SBM, the protein solubility is an important index for monitoring SBM quality.

Solubility Temperature Dependence Predicted from 2D Structure

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Alex Avdeef

2015-12-01

Full Text Available The objective of the study was to find a computational procedure to normalize solubility data determined at various temperatures (e.g., 10 – 50 oC to values at a “reference” temperature (e.g., 25 °C. A simple procedure was devised to predict enthalpies of solution, ΔHsol, from which the temperature dependence of intrinsic (uncharged form solubility, log S0, could be calculated. As dependent variables, values of ΔHsol at 25 °C were subjected to multiple linear regression (MLR analysis, using melting points (mp and Abraham solvation descriptors. Also, the enthalpy data were subjected to random forest regression (RFR and recursive partition tree (RPT analyses. A total of 626 molecules were examined, drawing on 2040 published solubility values measured at various temperatures, along with 77 direct calori    metric measurements. The three different prediction methods (RFR, RPT, MLR all indicated that the estimated standard deviations in the enthalpy data are 11-15 kJ mol-1, which is concordant with the 10 kJ mol-1 propagation error estimated from solubility measurements (assuming 0.05 log S errors, and consistent with the 7 kJ mol-1 average reproducibility in enthalpy values from interlaboratory replicates. According to the MLR model, higher values of mp, H‑bond acidity, polarizability/dipolarity, and dispersion forces relate to more positive (endothermic enthalpy values. However, molecules that are large and have high H-bond basicity are likely to possess negative (exothermic enthalpies of solution. With log S0 values normalized to 25 oC, it was shown that the interlaboratory average standard deviations in solubility measurement are reduced to 0.06 ‑ 0.17 log unit, with higher errors for the least-soluble druglike molecules. Such improvements in data mining are expected to contribute to more reliable in silico prediction models of solubility for use in drug discovery.

Solubility limits in Mn–Mg ferrites system under hydrothermal conditions

Energy Technology Data Exchange (ETDEWEB)

Hemeda, O.M., E-mail: omhemeda@yahoo.co.uk [Physics Department, Faculty of Science, Tanta University, Tanta (Egypt); Mostafa, N.Y. [Chemistry Department, Faculty of Science, Suez Canal University, Ismailia 41522 (Egypt); Faculty of Science, Taif University, PO Box 888, Al-Haweiah, Taif (Saudi Arabia); Abd Elkader, O.H. [Electron Microscope and Thin Films Department, National Research Center, Dokki 12622, Cairo (Egypt); Electron Microscope Unit, Zoology Department, King Saud University, Riyadh 11451 (Saudi Arabia); Ahmed, M.A. [Physics Department, Faculty of Science, Al Azhar University, Nasr City, Cairo (Egypt)

2014-09-01

In the present investigation, we successfully synthesized a pure MnFe{sub 2}O{sub 4} ferrite by the hydrothermal method. Moreover, the effect of Mg ion content on the formation of Mn{sub 1−x}Mg{sub x}Fe{sub 2}O{sub 4} particles (with x varying from 0.1 to 1.0) was also investigated using XRD, SEM, TEM and Mossbauer Spectroscopy. Phases formed in the system Mn{sub 1−x}Mg{sub x}Fe{sub 2}O{sub 4}; 0.0≤x≤1.0 were investigated under hydrothermal conditions at 453 K.The produced phases were characterized by X-ray diffraction, Scanning, transmission microscopy and Mossbauer spectroscopy. The information of composition, cation distribution in the spinel structure and the particle size of the products were obtained. The spinel ferrites; Mn{sub 1−x}Mg{sub x}Fe{sub 2}O{sub 4} were formed in the range 0.0≤x≤0.3. However, sample with x>0.3 showed semi-crystalline magnesium hydroxide (Mg(OH){sub 2}) and hematite (Fe{sub 2}O{sub 3}) beside the ferrite phase. For x=1.0, only magnesium hydroxide and hematite are formed without any ferrites. Particles of uniform size around 10–20 nm were obtained in the spinel structure of Mn{sub 1−x}Mg{sub x}Fe{sub 2}O{sub 4} with x=0.0 and 0.1. The corresponding average crystallite size for each sample was 40.3 nm and 39.2 nm respectively. In addition, the Mossbauer spectra were analyzed into two subspectra, one for the tetrahedral A-site and the other for the octahedral B-site. The Mossbauer parameters were determined and discussed for the studied system. The cation distribution was estimated from the analysis of the Mossbauer spectra as well as the X-ray diffraction patterns. The results showed that Mg ions occupy mainly B-site while both Mn and Fe ions are distributed between A- and B-sites. - Highlights: • Mossbauer characterization of Mg–Mn ferrite prepared by hydrothermal route. • X-ray powder diffraction analysis of Mg–Mn ferrite prepared by hydrothermal route. • Solubility limit of MgMn ferrite under

Solubility of rosuvastatin calcium in different neat solvents at different temperatures

International Nuclear Information System (INIS)

Alshora, Doaa H.; Haq, Nazrul; Alanazi, Fars K.; Ibrahim, Mohamed A.; Shakeel, Faiyaz

2016-01-01

Highlights: • Solubility of rosuvastatin calcium (ROSCa) in seven neat solvents was determined. • The solubility of ROSCa was recorded highest in propylene glycol. • Experimental solubilities were correlated with Apelblat and ideal models. • Good correlation was existed between experimental and calculated solubilities. - Abstract: In the current research work, the solubility of rosuvastatin calcium (ROSCa) in seven different neat solvents such as water, ethanol, 1-butanol, 2-butanol, ethylene glycol (EG), isopropyl alcohol (IPA) and propane-1,2-diol (PG) was measured at five different temperatures i.e. T = (298.15 to 318.15) K and atmospheric pressure. Values of the experimental solubility of ROSCa were correlated with Apelblat and ideal models which showed good correlation and model fitting. The solubility (as mole fraction) of ROSCa was recorded highest in PG (1.89 · 10"−"2 at T = 318.15 K) followed by 1-butanol (8.20 · 10"−"4 at T = 318.15 K), ethanol (6.81 · 10"−"4 at T = 318.15 K), IPA (5.66 · 10"−"4 at T = 318.15 K), EG (5.03 · 10"−"4 at T = 318.15 K), 2-butanol (1.08 · 10"−"4 at T = 318.15 K) and water (1.40 · 10"−"5 at T = 318.15 K). The experimental results from this research work would be helpful in the development of conventional and advanced liquid dosage forms of ROSCa.

Basin scale survey of marine humic fluorescence in the Atlantic: relationship to iron solubility and H2O2

OpenAIRE

Heller, Maija; Gaiero, Diego; Croot, Peter

2013-01-01

Iron (Fe) is a limiting nutrient for phytoplankton productivity in many different oceanic regions. A critical aspect underlying iron limitation is its low solubility in seawater as this controls the distribution and transport of iron through the ocean. Processes which enhance the solubility of iron in seawater, either through redox reactions or organic complexation, are central to understanding the biogeochemical cycling of iron. In this work we combined iron solubility measurements with para...

Chemistry of tetravalent plutonium and zirconium. Hydrolysis, solubility, colloid formation and redox reactions

International Nuclear Information System (INIS)

Cho, Hye-Ryun

2006-01-01

The chemical properties of plutonium and zirconium are important in order to assess nuclear waste disposals with respect to isolation and immobilization of radionuclides. In this study, the hydrolysis, solubility and colloid formation of tetravalent plutonium and zirconium are investigated in 0.5 M HCl/NaCl solution using several complementary methods and the redox behavior of plutonium is investigated in acidic conditions as well. The solubilities of Pu(IV) and Zr(IV) are determined from the onset of colloid formation as a function of pH and metal concentration using LIBD (laser-induced breakdown detection). The investigation of the solubility of Zr(IV) is carried out at different concentrations (log [Zr] = -3 ∝ -7.6) and in a wide pH range (pH = 3 - 9) yielding log K sp (Zr(IV)) = -53.1 ± 0.5 based on the assumption that only mononuclear hydrolysis species exist in solution. Comparing the present results with literature data, the solubilities of Zr can be split in two groups, a crystalline phase with lower solubility and an amorphous phase (Zr(OH) 4 (am)) with higher solubility. The data obtained in the present work set an upper limit for the solubility of freshly formed Zr(OH) 4 (am). To understand this difference of solubilities, the geometrical structure of the dominant solution species is investigated as a function of pH using XAFS (X-ray absorption fine structure). The samples at pH >2, still below the solubility limit determined by LIBD, contain the polynuclear Zr(IV) species probably due to the high concentration ([Zr] = 1 mM) and their structure do not resemble any reported simple ZrO 2 structure. The Zr(IV) colloid species in oversaturated solution under this experimental condition resembles amorphous Zr(IV) hydroxide rather than crystalline ZrO 2 . The solubility of Pu(IV) is investigated in acidic solution below pH 2. Considering only mononuclear hydrolysis species, log K sp (Pu(IV)) = -58.3 ± 0.4 is obtained. Since Pu(IV) is not redox stable even

Simulated rat intestinal fluid improves oral exposure prediction for poorly soluble compounds over a wide dose range

Directory of Open Access Journals (Sweden)

Joerg Berghausen

2016-03-01

Full Text Available Solubility can be the absorption limiting factor for drug candidates and is therefore a very important input parameter for oral exposure prediction of compounds with limited solubility. Biorelevant media of the fasted and fed state have been published for humans, as well as for dogs in the fasted state. In a drug discovery environment, rodents are the most common animal model to assess the oral exposure of drug candidates. In this study a rat simulated intestinal fluid (rSIF is proposed as a more physiologically relevant media to describe drug solubility in rats. Equilibrium solubility in this medium was tested as input parameter for physiologically-based pharmacokinetics (PBPK simulations of oral pharmacokinetics in the rat. Simulations were compared to those obtained using other solubility values as input parameters, like buffer at pH 6.8, human simulated intestinal fluid and a comprehensive dissolution assay based on rSIF. Our study on nine different compounds demonstrates that the incorporation of rSIF equilibrium solubility values into PBPK models of oral drug exposure can significantly improve the reliability of simulations in rats for doses up to 300 mg/kg compared to other media. The comprehensive dissolution assay may help to improve further simulation outcome, but the greater experimental effort as compared to equilibrium solubility may limit its use in a drug discovery environment. Overall, PBPK simulations based on solubility in the proposed rSIF medium can improve prioritizing compounds in drug discovery as well as planning dose escalation studies, e.g. during toxicological investigations.

Solubility measurement of iron-selenium compounds under reducing conditions. Research document

International Nuclear Information System (INIS)

Kitamura, Akira; Shibata, Masahiro

2003-03-01

Chemical behavior of selenium (Se), which was one of the important elements for performance assessment of geological disposal of high-level radioactive waste, was investigated under reducing and iron-containing conditions. A washing method for an iron diselenide (FeSe 2 (cr)) reagent with acidic and basic solutions (0.1 and 1 M HCl and 1 M NaOH) was carried out for the purification of FeSe 2 reagent, which was considered to be a solubility limiting solid for Se under the geological disposal conditions. Furthermore, solubility of FeSe 2 (cr) was measured in alkaline solution (pH: 11 - 13) under reducing conditions (E h vs SHE: -0.4 - 0 V), and thermodynamic data on equilibrium reactions between Se in solution and Se precipitate were obtained. The dependencies of solubility values on pH and redox potential (E h : vs. standard hydrogen electrode) were best interpreted that the solubility limiting solid was not FeSe 2 (cr) but Se(cr) and the aqueous species was SeO 3 2- in the present experimental conditions. The equilibrium constant between Se(cr) and SeO 3 2- at zero ionic strength was determined and compared with literature values. The chemical behavior of Se under geological disposal conditions was discussed. (author)

Methods of calculation and determination of density and moisture of inhomogeneous materials within capacity of limited dimensions

International Nuclear Information System (INIS)

Mukanov, D.M.

1996-01-01

Both a definition of optimal sizes and an opinion about representation of assay present practical interest during process of physical characteristics calculation of inhomogeneous materials by neutron method. The opinion about calculation sphere is introduced for definition of necessary dependences. It presents limited by convex surface with center coinciding with center of initial measuring transformer. Sizes of calculation sphere have been defined by physical process character of neutral radiation interaction with measured substance and its nuclear-physical parameters. 3 figs

The occupational exposure limit for fluid aerosol generated in metalworking operations: limitations and recommendations.

Science.gov (United States)

Park, Donguk

2012-03-01

The aim of this review was to assess current knowledge related to the occupational exposure limit (OEL) for fluid aerosols including either mineral or chemical oil that are generated in metalworking operations, and to discuss whether their OEL can be appropriately used to prevent several health risks that may vary among metalworking fluid (MWF) types. The OEL (time-weighted average; 5 mg/m(3), short-term exposure limit ; 15 mg/m(3)) has been applied to MWF aerosols without consideration of different fluid aerosol-size fractions. The OEL, is also based on the assumption that there are no significant differences in risk among fluid types, which may be contentious. Particularly, the health risks from exposure to water-soluble fluids may not have been sufficiently considered. Although adoption of The National Institute for Occupational Safety and Health's recommended exposure limit for MWF aerosol (0.5 mg/m(3)) would be an effective step towards minimizing and evaluating the upper respiratory irritation that may be caused by neat or diluted MWF, this would fail to address the hazards (e.g., asthma and hypersensitivity pneumonitis) caused by microbial contaminants generated only by the use of water-soluble fluids. The absence of an OEL for the water-soluble fluids used in approximately 80-90 % of all applicants may result in limitations of the protection from health risks caused by exposure to those fluids.

A Promising New Method to Estimate Drug-Polymer Solubility at Room Temperature

DEFF Research Database (Denmark)

Knopp, Matthias Manne; Gannon, Natasha; Porsch, Ilona

2016-01-01

The established methods to predict drug-polymer solubility at room temperature either rely on extrapolation over a long temperature range or are limited by the availability of a liquid analogue of the polymer. To overcome these issues, this work investigated a new methodology where the drug-polymer...... solubility is estimated from the solubility of the drug in a solution of the polymer at room temperature using the shake-flask method. Thus, the new polymer in solution method does not rely on temperature extrapolations and only requires the polymer and a solvent, in which the polymer is soluble, that does...... not affect the molecular structure of the drug and polymer relative to that in the solid state. Consequently, as this method has the potential to provide fast and precise estimates of drug-polymer solubility at room temperature, we encourage the scientific community to further investigate this principle both...

CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl−, SO42− and HCO3-: The effects of electrostricted water and ion hydration thermodynamics

International Nuclear Information System (INIS)

Gilbert, Kimberly; Bennett, Philip C.; Wolfe, Will; Zhang, Tongwei; Romanak, Katherine D.

2016-01-01

Dissolution of CO 2 into deep subsurface brines for carbon sequestration is regarded as one of the few viable means of reducing the amount of CO 2 entering the atmosphere. Ions in solution partially control the amount of CO 2 that dissolves, but the mechanisms of the ion's influence are not clearly understood and thus CO 2 solubility is difficult to predict. In this study, CO 2 solubility was experimentally determined in water, NaCl, CaCl 2 , Na 2 SO 4, and NaHCO 3 solutions and a mixed brine similar to the Bravo Dome natural CO 2 reservoir; ionic strengths ranged up to 3.4 molal, temperatures to 140 °C, and CO 2 pressures to 35.5 MPa. Increasing ionic strength decreased CO 2 solubility for all solutions when the salt type remained unchanged, but ionic strength was a poor predictor of CO 2 solubility in solutions with different salts. A new equation was developed to use ion hydration number to calculate the concentration of electrostricted water molecules in solution. Dissolved CO 2 was strongly correlated (R 2  = 0.96) to electrostricted water concentration. Strong correlations were also identified between CO 2 solubility and hydration enthalpy and hydration entropy. These linear correlation equations predicted CO 2 solubility within 1% of the Bravo Dome brine and within 10% of two mixed brines from literature (a 10 wt % NaCl + KCl + CaCl 2 brine and a natural Na + , Ca 2+ , Cl − type brine with minor amounts of Mg 2+ , K + , Sr 2+ and Br − ). - Highlights: • Measured CO 2 solubility in Na + , Cl − , HCO 3 - , Ca 2+ and SO 4 2− solutions at high PCO 2 . • A new equation calculates electrostricted water (mol/kgw) from hydration number. • CO 2 solubility strongly correlates (R 2  = 0.96) to electrostricted water. • Ion electrostriction of water limits its availability for CO 2 caging and solvation. • Correlations predict CO 2 solubility of several mixed brines to within 1–9%.

Towards Improved Optical Limiters

National Research Council Canada - National Science Library

Huffman, Peter

2002-01-01

.... The first approach was to synthesize and study soluble thallium phthalocyanines. Thallium, due to its proximity to lead and indium on the periodic table, should exhibit favorable optical limiting properties...

Utilization of a statistical procedure for DNBR calculation and in the survey of reactor protection limits

International Nuclear Information System (INIS)

Pontedeiro, A.C.; Camargo, C.T.M.; Galetti, M.R. da Silva.

1987-01-01

A new procedure is applied to Angra 1 NPP, which is related to DNBR calculations, considering the design parameters statistically: Improved Thermal Design Procedure (ITDP). The ITDP application leads to the determination of uncertainties in the input parameters, the sensitivity factors on DNBR. The DNBR limit and new reactor protection limits. This was done to Angra 1 with the subchannel code COBRA-IIIP. The analysis of limiting accident in terms of DNB confirmed a gain in DNBR margin, and greater operation flexibility of the plant, decreasing unnecessary trips of the reactor. (author) [pt

Temperature and salt addition effects on the solubility behaviour of some phenolic compounds in water

Energy Technology Data Exchange (ETDEWEB)

Noubigh, Adel [Laboratoire de Physico-chimie des materiaux, IPEST, BP51, 2070 La MARSA (Tunisia)]. E-mail: Adel.anoubigh@ipest.rnu.tn; Abderrabba, Manef [Laboratoire de Physico-chimie des materiaux, IPEST, BP51, 2070 La MARSA (Tunisia); Provost, Elise [Laboratoire Chimie et procedes, ENSTA, 32 Rue de Boulevard Victor, 75739 Paris, Cedex 15 (France)

2007-02-15

Solubility-temperature dependence data for six phenolic compounds (PhC), contained in olive mill wastewater (OMWW), in water and in some chloride salts (KCl, NaCl, and LiCl) aqueous solutions have been presented and solution standard molar enthalpies ({delta}{sub sol} H {sup 0}) were determined using Van't Hoff plots. The temperature was varied from 293.15 K to 318.15 K. Solubility data were estimated using a thermostated reactor and HPLC analysis. It has been observed that solubility, in pure water and in aqueous chloride solutions, increases with increasing temperature. The salting-out LiCl > NaCl > KCl order obtained at 298.15 K is confirmed. Results were interpreted in terms of the salt hydration shells and the ability of the solute to form hydrogen-bond with water. The standard molar Gibbs free energies of transfer of PhC ({delta}{sub tr} G {sup 0}) from pure water to aqueous solutions of the chloride salts have been calculated from the solubility data. In order to estimate the contribution of enthalpic and entropic terms, standard molar enthalpies ({delta}{sub tr} H {sup 0}) and entropies ({delta}{sub tr} S {sup 0}) of transfer have also been calculated. The decrease in solubility is correlated to the positive {delta}{sub tr} G {sup 0} value which is mainly of enthalpic origin.

An odd–even effect on solubility of dicarboxylic acids in organic solvents

International Nuclear Information System (INIS)

Zhang, Hui; Yin, Qiuxiang; Liu, Zengkun; Gong, Junbo; Bao, Ying; Zhang, Meijing; Hao, Hongxun; Hou, Baohong; Xie, Chuang

2014-01-01

Highlights: • The solubilities of the homologous series of C2–C10 dicarboxylic acids were determined in four selected solvents. • The experimental data were well correlated with the modified Apelblat equation. • The odd–even effect of solubility was found and explained. • The enthalpy, entropy and the molar Gibbs free energy of solution were predicted. - Abstract: The solubility of the homologous series of dicarboxylic acids, HOOC-(CH 2 ) n−2 -COOH (n = 2 to 10), in ethanol, acetic acid, acetone and ethyl acetate was measured at temperatures ranging from (278.15 to 323.15) K by a static analytic method at atmospheric pressure. Dicarboxylic acids with even number of carbon atoms exhibit lower values of solubility than adjacent homologues with odd carbon numbers. This odd–even effect of solubility is attributed to the twist of molecules and interlayer packing in solid state as explained in our previous work. The alternation varies in different solvents, which is believed to be associated with the properties of solvents. Finally, the dissolution enthalpy, dissolution entropy and the molar Gibbs free energy were calculated using the fitting parameters of the modified Apelblat equation. The molar Gibbs free energy also showed apparent odd–even alternation in keeping with the alternation of solubility

Solubility of radionuclides in a bentonite environment for provisional safety analyses for SGT-E2

International Nuclear Information System (INIS)

Berner, U.

2014-08-01

Within stage 2 of the sectoral plan for deep geological repositories for radioactive waste in Switzerland provisional safety analyses are carried out. In the case of the repository for spent fuel and vitrified high level waste considered, retention mechanisms include the concentration limits of safety relevant elements in the pore water of the buffer material (bentonite). The present work describes the solubility limits of the safety relevant elements Be, C_i_n_o_r_g, Cl, K, Ca, Co, Ni, Se, Sr, Zr, Nb, Mo, Tc, Pd, Ag, Sn, I, Cs, Sm, Eu, Ho, Pb, Po, Ra, Ac, Th, Pa, U, Np, Pu, Am and Cm in the pore water of bentonite after diffusive solution exchange with the host rock Opalinus Clay. The term solubility limit denotes the maximum amount of an element dissolving in the pore solution of the considered chemical reference system. Chemical equilibrium thermodynamics is the classical tool used for quantifying such considerations. For a given solid phase equilibrium thermodynamics predict the amount of substance dissolving in the solution and describe the speciation of the considered element in solution. The principles of chemical equilibrium will also be the primary work hypothesis in the present work. Solubility calculations were performed with the most recent version of GEMS/PSI (GEMS3.2 v.890) using the PSI/Nagra Chemical Thermodynamic Data Base 12/07, which is an update of the former Nagra/PSI Chemical Thermodynamic Data Base 01/01. The database was complemented with datasets from the ThermoChimie v. 7b for elements that were not considered in the mentioned update (Ag, Co, Sm, Ho, Pa, Be), with data from Iupac (Pb) and with data from the literature (Mo). Differing sources for thermodynamic data are noted. Reference values as well as lower and upper guideline values are evaluated. For many formation constants of solids and solutes uncertainties are known and allow conveying lower and upper guideline values. In many cases it is not clear whether the most stable solid is

Quantifying solubility enhancement due to particle size reduction and crystal habit modification: case study of acetyl salicylic acid.

Science.gov (United States)

Hammond, Robert B; Pencheva, Klimentina; Roberts, Kevin J; Auffret, Tony

2007-08-01

The poor solubility of potential drug molecules is a significant problem in the design of pharmaceutical formulations. It is well known, however, that the solubility of crystalline materials is enhanced when the particle size is reduced to submicron levels and this factor can be expected to enhance drug product bioavailability. Direct estimation of solubility enhancement, as calculated via the Gibbs-Thompson relationship, demands reasonably accurate values for the particle/solution interfacial tension and, in particular, its anisotropy with respect to the crystal product's habit and morphology. In this article, an improved, more molecule-centered, approach is presented towards the calculation of solubility enhancement factors in which molecular modeling techniques are applied, and the effects associated with both crystal habit modification and solvent choice are examined. A case study for facetted, acetyl salicylic acid (aspirin) crystals in equilibrium with saturated aqueous ethanol solution reveals that their solubility will be enhanced in the range (7-58%) for a crystal size of 0.02 microm, with significantly higher enhancement for crystal morphologies in which the hydrophobic crystal faces are more predominant than the hydrophilic faces and for solvents in which the solubility is smaller. (c) 2007 Wiley-Liss, Inc. and the American Pharmacists Association.

Solubility of 1-aminoanthraquinone and 1-nitroanthraquinone in supercritical carbon dioxide

International Nuclear Information System (INIS)

Tamura, Kazuhiro; Alwi, Ratna Surya; Tanaka, Tatsuro; Shimizu, Keisuke

2017-01-01

Highlights: • Solubility of 1-aminoanthraquinone and 1-nitroanthraquinone in scCO 2 were measured. • Temperature ranges of (323.15–383.15) K and pressures of (12.5–25.0) MPa. • Solubility of 1-aminoanthraquinone was higher than that of 1-nitroanthraquinone. • Demonstrated effect of amino and nitro groups on the solubility of anthraquinones. • Correlated well by CO 2 density models and thermodynamic models. - Abstract: The solubility of 1-aminoanthraquinone (Smoke Orange G) and 1-nitroanthraquinone in supercritical carbon dioxide (scCO 2 ) was measured at the temperatures (323.15, 353.15 and 383.15) K and over the pressure range of (12.5–25.0) MPa by a flow type apparatus. Mole fraction solubility of 1-aminoanthraquinone, 3.51 × 10 −5 , was significantly higher than that of 1-nitroanthraquinone, 2.52 × 10 −5 , as compared at 383.15 K and 25 MPa. It was found that amino group in 1-aminoanthraquinone effects to enhance the solubility of anthraquinone derivatives in supercritical carbon dioxide in comparison with nitro group in 1-nitroanthraquinone. Seven different kinds of semi-empirical models, expressed in terms of CO 2 density, were used to correlate the experimental results. Moreover, the solubilities of anthraquinone derivatives were analysed thermodynamically by the regular solution model with the Flory–Huggins theory and by the Peng–Robinson equation of state with a modification of Stryjek and Vera (PRSV-EOS). Good agreement with slightly less than 15 per cent of relative deviation between the experimental and calculated solubilities of the anthraquinone derivatives was obtained.

The role of carbon solubility in Fe-C nano-clusters on the growth of small single-walled carbon nanotubes

Science.gov (United States)

Curtarolo, Stefano; Awasthy, Neha; Setyawan, Wahyu; Mora, Elena; Tokune, Toshio; Bolton, Kim; Harutyunyan, Avetik

2008-03-01

Various diameters of alumina-supported Fe catalysts are used to grow single-walled carbon nanotubes (SWCNTs) with chemical vapor decomposition. We find that the reduction of the catalyst size requires an increase of the minimum temperature necessary for the growth. We address this phenomenon in terms of solubility of C in Fe nanoclusters and, by using first principles calculations, we devise a simple model to predict the behavior of the phases competing for stability in Fe-C nanoclusters at low temperature. We show that, as a function particles size, there are three scenarios compatible with steady state-, limited- and no-growth of SWCNTs, corresponding to unaffected, reduced and no solubility of C in the particles. The result raises previously unknown concerns about the growth feasibility of small and very-long SWCNTs within the current Fe CVD technology, and suggests new strategies in the search of better catalysts. Research supported by Honda R.I. and NSF.

Hydrogen-induced delayed cracking: 1. Strain energy effects on hydrogen solubility

International Nuclear Information System (INIS)

Puls, M.P.

1978-08-01

Based on Li, Oriani and Darken's derivation of the chemical potential of a solute in a stressed solid and Eshelby's method for obtaining the strain energy of solids containing coherent inhomogeneous inclusions, we have carried out a detailed theoretical analysis of the factors governing hydrogen solubility in stressed and unstressed zirconium and its alloys. Specifically, the analysis demonstrates the strong influence hydride self-stresses may have on the terminal solid solubility of hydrogen in zirconium. The self-energy arises due to the misfit strains between matrix and precipitate. We have calculated the total molal self-strain energy of some commonly observed δ and γ-hydride shapes and orientations. The magnitude of this energy is substantial. Thus for γ-hydride plates lying on basal planes, it is 4912 J/mol, while for γ-hydride needles with the needle axis parallel to the directions of the α-zirconium matrix, it is 2662 J/mol. This self-strain energy causes a shift in the terminal solid solubility. For example, at 77 o C, assuming fully constrained basal plane δ-hydride plates, the terminal solid solubility is increased 5.4 times over the stress-free case. We have also calculated the effect of external stress on the terminal solid solubility. This is governed by the interaction energy arising from the interaction of the applied stresses with the precipitate's misfit strain components. The interaction energy has been calculated for δ and γ-hydride plates and needles, taking full account of the anisotropy of the misfit. The interaction energy is negative for tensile applied stresses and, as a result of the anisotropic misfit, is texture-dependent. Its magnitude is small for most applied stresses but can achieve values of the order of the self-strain energy in the plastic zone of a plane-strain crack. We have also carried out a careful analysis of the solubility data of Kearns and Erickson and Hardie. This analysis is based partly on the theoretical

Calculation of burnable cells-Hammer versus Leopard

International Nuclear Information System (INIS)

Dias, A.M.; Almeida, C.U.C. de; Pina, C.M. de; Prestes, L.F.; Lederman, L.; Nunes, N.P.; Branco, W.H.

1977-02-01

The nuclear parameters for the Angra-1 reactor core are obtained from the cross sections of soluble boron and burnable boron, calculated by the code CITHAM. The results are compared with those developed by the code LEOCIT [pt

Neptunium (IV) oxalate solubility

International Nuclear Information System (INIS)

Luerkens, D.W.

1983-07-01

The equilibrium solubility of neptunium (IV) oxalate in nitric/oxalic acid solutions was determined at 22 0 C, 45 0 C, and 60 0 C. The concentrations of nitric/oxalic acid solutions represented a wide range of free oxalate ion concentration. A mathematical solubility model was developed which is based on the formation of the known complexes of neptunium (IV) oxalate. the solubility model uses a simplified concentration parameter which is proportional to the free oxalate ion concentration. The solubility model can be used to estimate the equilibrium solubility of neptunium (IV) oxalate over a wide range of oxalic and nitric acid concentrations at each temperature

The Apparent Solubility Of Aluminum(III) In Hanford High-Level Waste Tanks

International Nuclear Information System (INIS)

Reynolds, J.G.

2012-01-01

The solubility of aluminum in Hanford nuclear waste impacts on the process ability of the waste by a number of proposed treatment options. For many years, Hanford staff has anecdotally noted that aluminum appears to be considerably more soluble in Hanford waste than the simpler electrolyte solutions used as analogues. There has been minimal scientific study to confirm these anecdotal observations, however. The present study determines the apparent solubility product for gibbsite in 50 tank samples. The ratio of hydroxide to aluminum in the liquid phase for the samples is calculated and plotted as a function of total sodium molarity. Total sodium molarity is used as a surrogate for ionic strength, because the relative ratios of mono, di and trivalent anions are not available for all of the samples. These results were compared to the simple NaOH-NaAl(OH 4 )H 2 O system, and the NaOH-NaAl(OH 4 )NaCl-H 2 O system data retrieved from the literature. The results show that gibbsite is apparently more soluble in the samples than in the simple systems whenever the sodium molarity is greater than two. This apparent enhanced solubility cannot be explained solely by differences in ionic strength. The change in solubility with ionic strength in simple systems is small compared to the difference between aluminum solubility in Hanford waste and the simple systems. The reason for the apparent enhanced solubility is unknown, but could include. kinetic or thermodynamic factors that are not present in the simple electrolyte systems. Any kinetic explanation would have to explain why the samples are always supersaturated whenever the sodium molarity is above two. Real waste characterization data should not be used to validate thermodynamic solubility models until it can be confirmed that the apparent enhanced gibbsite solubility is a thermodynamic effect and not a kinetic effect.

Shielding Calculations on Waste Packages - The Limits and Possibilities of different Calculation Methods by the example of homogeneous and inhomogeneous Waste Packages

Science.gov (United States)

Adams, Mike; Smalian, Silva

2017-09-01

For nuclear waste packages the expected dose rates and nuclide inventory are beforehand calculated. Depending on the package of the nuclear waste deterministic programs like MicroShield® provide a range of results for each type of packaging. Stochastic programs like "Monte-Carlo N-Particle Transport Code System" (MCNP®) on the other hand provide reliable results for complex geometries. However this type of program requires a fully trained operator and calculations are time consuming. The problem here is to choose an appropriate program for a specific geometry. Therefore we compared the results of deterministic programs like MicroShield® and stochastic programs like MCNP®. These comparisons enable us to make a statement about the applicability of the various programs for chosen types of containers. As a conclusion we found that for thin-walled geometries deterministic programs like MicroShield® are well suited to calculate the dose rate. For cylindrical containers with inner shielding however, deterministic programs hit their limits. Furthermore we investigate the effect of an inhomogeneous material and activity distribution on the results. The calculations are still ongoing. Results will be presented in the final abstract.

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....

Uranium solubility and solubility controls in selected Needle's Eye groundwaters

International Nuclear Information System (INIS)

Falck, W.E.; Hooker, P.J.

1991-01-01

The solubility control of uranium in selected groundwater samples from the cliff and sediments at the Needle's Eye natural analogue site is investigated using the speciation code PHREEQE and the CHEMVAL thermodynamic database (release 3). Alkali-earth bearing uranyl carbonate secondary minerals are likely to exert influence on the solubility . Other candidates are UO 2 and arsenates, depending on the prevailing redox conditions. In the absence of literature data, solubility products for important arsenates have been estimated from analogy with other arsenates and phosphates. Phosphates themselves are unlikely to exert control owing to their comparatively high solubilities. The influence of seawater flooding into the sediments is also discussed. The importance of uranyl arsenates in the retardation of uranium in shallow sediments has been demonstrated in theory, but there are some significant gaps in the thermodynamic databases used. (author)

Solubility of krypton in hydrofracture grout at elevated pressures

International Nuclear Information System (INIS)

Fitzgerald, C.L.; Mailen, J.C.

1982-01-01

The solubilities of krypton in water, simulated waste solution, and simulated grout at about 25 0 C and to pressures of 150 atm have been determined. The results of these studies show that preliminary calculations of krypton solubility based on the aqueous component of the hydrofracture grout were overly pessimistic. The volume of noble gas generated annually by the reference reprocessing plant would be soluble in the annual hydrofracture grout injection at ORNL at about 10 atm. The amount of krypton in the gas phase would depend on the amount of air in the hydrofracture grout mixture. At 34 atm, and with a small air volume relative to the injected krypton, the krypton would constitute about 30% of the gas bubbles. The disposal of krypton via injection with hydrofracture grout seems to be a viable process. The next logical steps would be to determine the krypton diffusion rate at injection conditions, and possibly to perform a test injection. At present, the schedule for future work is uncertain since funds for this project have been reduced significantly

Method for calculation of upper limit internal alpha dose rates to aquatic organisms with application of plutonium-239 in plankton

International Nuclear Information System (INIS)

Paschoa, A.S.; Baptista, G.B.

1977-01-01

A method for the calculation of upper limit internal alpha dose rates to aquatic organisms is presented. The mean alpha energies per disintegration of radionuclides of interest are listed to be used in standard methodologies to calculate dose to aquatic biota. As an application, the upper limits for the alpha dose rates from 239 Pu to the total body of plankton are estimated based on data available in open literature [pt

The Occupational Exposure Limit for Fluid Aerosol Generated in Metalworking Operations: Limitations and Recommendations

Directory of Open Access Journals (Sweden)

Donguk Park

2012-03-01

Full Text Available The aim of this review was to assess current knowledge related to the occupational exposure limit (OEL for fluid aerosols including either mineral or chemical oil that are generated in metalworking operations, and to discuss whether their OEL can be appropriately used to prevent several health risks that may vary among metalworking fluid (MWF types. The OEL (time-weighted average; 5 mg/m3, short-term exposure limit ; 15 mg/m3 has been applied to MWF aerosols without consideration of different fluid aerosol-size fractions. The OEL, is also based on the assumption that there are no significant differences in risk among fluid types, which may be contentious. Particularly, the health risks from exposure to water-soluble fluids may not have been sufficiently considered. Although adoption of The National Institute for Occupational Safety and Health's recommended exposure limit for MWF aerosol (0.5 mg/m3 would be an effective step towards minimizing and evaluating the upper respiratory irritation that may be caused by neat or diluted MWF, this would fail to address the hazards (e.g., asthma and hypersensitivity pneumonitis caused by microbial contaminants generated only by the use of water-soluble fluids. The absence of an OEL for the water-soluble fluids used in approximately 80-90 % of all applicants may result in limitations of the protection from health risks caused by exposure to those fluids.

Temperature and curing time affect composite sorption and solubility

Directory of Open Access Journals (Sweden)

Fabrício Luscino Alves de Castro

2013-04-01

Full Text Available Objective: This study evaluated the effect of temperature and curing time on composite sorption and solubility. Material and Methods: Seventy five specimens (8×2 mm were prepared using a commercial composite resin (ICE, SDI. Three temperatures (10°C, 25°C and 60°C and five curing times (5 s, 10 s, 20 s, 40 s and 60 s were evaluated. The specimens were weighed on an analytical balance three times: A: before storage (M1; B: 7 days after storage (M2; C: 7 days after storage plus 1 day of drying (M3. The storage solution consisted of 75% alcohol/25% water. Sorption and solubility were calculated using these three weights and specimen dimensions. The data were analyzed using the Kruskal-Wallis and Mann-Whitney U Tests (α=5%. Results: The results showed that time, temperature and their interaction influenced the sorption and solubility of the composite (p0.05. The 60°C composite temperature led to lower values of sorption for all curing times when compared with the 10°C temperature (p0.05. Solubility was similar at 40 s and 60 s for all temperatures (p>0.05, but was higher at 10°C than at 60°C for all curing times (p0.05. Conclusions: In conclusion, higher temperatures or longer curing times led to lower sorption and solubility values for the composite tested; however, this trend was only significant in specific combinations of temperature and curing times.

Fundamental data: Solubility of nickel and oxygen and diffusivity of iron and oxygen in molten LBE

International Nuclear Information System (INIS)

Abella, J.; Verdaguer, A.; Colominas, S.; Ginestar, K.; Martinelli, L.

2011-01-01

Experiments for determining nickel solubility limit and iron diffusion coefficient are presented and their results are discussed. Nickel solubility limit is determined by two methods: ex situ by solid sampling followed by ICP-AES analysis and in situ by Laser Induced Breakdown Spectroscopy and their results are compared. The iron diffusion coefficient is obtained using the technique of rotating specimen dissolution. Also a method to determine the oxygen solubility and diffusivity in LBE is developed and results at 460, 500 and 540 deg. C are presented. It is based on the following electrochemical cell: O 2 (reference mixture), Pt //YSZ//O 2 (LBE) which can work as an oxygen sensor or as a coulometric pump.

Solubility of Aragonite in Subduction Water-Rich Fluids

Science.gov (United States)

Daniel, I.; Facq, S.; Petitgirard, S.; Cardon, H.; Sverjensky, D. A.

2017-12-01

Carbonate dissolution in subduction zone fluids is critical to the carbon budget in subduction zones. Depending on the solubility of carbonate minerals in aqueous fluids, the subducting lithosphere may be either strongly depleted and the mantle metasomatized if the solubility is high, as recently suggested by natural samples or transport carbon deeper into the Earth's mantle if the solubility is low enough [1, 2]. Dissolution of carbonate minerals strongly depends on pressure and temperature as well as on the chemistry of the fluid, leading to a highly variable speciation of aqueous carbon. Thanks to recent advances in theoretical aqueous geochemistry [3, 4], combined experimental and theoretical efforts now allow the investigation of speciation and solubility of carbonate minerals in aqueous fluids at PT conditions higher than previously feasible [4, 5]. In this study, we present new in situ X-ray fluorescence measurements of aragonite dissolution up to 5 GPa and 500°C and the subsequent thermodynamic model of aragonite solubility in aqueous fluids thanks to the Deep Earth Water model. The amount of dissolved aragonite in the fluid was calculated from challenging and unprecedented measurements of the Ca fluorescence K-lines at low-energy. Experiments were performed at the ESRF, beamline ID27 using a dedicated design of an externally-heated diamond anvil cell and an incident high-flux and highly focused monochromatic X-Ray beam at 20 keV. The results show a spectacularly high solubility of aragonite at HP-HT in water, further enhanced in presence of NaCl and silica in the solution. [1] Frezzotti, M. L. et al. (2011) doi:10.1038/ngeo1246. [2] Ague, J. J. and Nicolescu, S. (2014) doi:10.1038/ngeo2143. [3] Pan, D. et al. (2013) doi: 10.1073/pnas.1221581110. [4] Sverjensky, D. A et al. (2014) doi: 10.1016/j.gca.2013.12.019. [5] Facq, S. et al. (2014) doi: 10.1016/j.gca.2014.01.030.

The soluble guanylyl cyclase activator bay 58-2667 selectively limits cardiomyocyte hypertrophy.

Directory of Open Access Journals (Sweden)

Jennifer C Irvine

Full Text Available Although evidence now suggests cGMP is a negative regulator of cardiac hypertrophy, the direct consequences of the soluble guanylyl cyclase (sGC activator BAY 58-2667 on cardiac remodeling, independent of changes in hemodynamic load, has not been investigated. In the present study, we tested the hypothesis that the NO(•-independent sGC activator BAY 58-2667 inhibits cardiomyocyte hypertrophy in vitro. Concomitant impact of BAY 58-2667 on cardiac fibroblast proliferation, and insights into potential mechanisms of action, were also sought. Results were compared to the sGC stimulator BAY 41-2272.Neonatal rat cardiomyocytes were incubated with endothelin-1 (ET(1, 60nmol/L in the presence and absence of BAY 41-2272 and BAY 58-2667 (0.01-0.3 µmol/L. Hypertrophic responses and its triggers, as well as cGMP signaling, were determined. The impact of both sGC ligands on basal and stimulated cardiac fibroblast proliferation in vitro was also determined.We now demonstrate that BAY 58-2667 (0.01-0.3 µmol/L elicited concentration-dependent antihypertrophic actions, inhibiting ET(1-mediated increases in cardiomyocyte 2D area and de novo protein synthesis, as well as suppressing ET(1-induced cardiomyocyte superoxide generation. This was accompanied by potent increases in cardiomyocyte cGMP accumulation and activity of its downstream signal, vasodilator-stimulated phosphoprotein (VASP, without elevating cardiomyocyte cAMP. In contrast, submicromolar concentrations of BAY 58-2667 had no effect on basal or stimulated cardiac fibroblast proliferation. Indeed, only at concentrations ≥10 µmol/L was inhibition of cardiac fibrosis seen in vitro. The effects of BAY 58-2667 in both cell types were mimicked by BAY 41-2272.Our results demonstrate that BAY 58-2667 elicits protective, cardiomyocyte-selective effects in vitro. These actions are associated with sGC activation and are evident in the absence of confounding hemodynamic factors, at low (submicromolar

Hydrogen solubility measurements of analyzed tall oil fractions and a solubility model

International Nuclear Information System (INIS)

Uusi-Kyyny, Petri; Pakkanen, Minna; Linnekoski, Juha; Alopaeus, Ville

2017-01-01

Highlights: • Hydrogen solubility was measured in four tall oil fractions between 373 and 597 K. • Continuous flow synthetic isothermal and isobaric method was used. • A Henry’s law model was developed for the distilled tall oil fractions. • The complex composition of the samples was analyzed and is presented. - Abstract: Knowledge of hydrogen solubility in tall oil fractions is important for designing hydrotreatment processes of these complex nonedible biobased materials. Unfortunately measurements of hydrogen solubility into these fractions are missing in the literature. This work reports hydrogen solubility measured in four tall oil fractions between 373 and 597 K and at pressures from 5 to 10 MPa. Three of the fractions were distilled tall oil fractions their resin acids contents are respectively 2, 20 and 23 in mass-%. Additionally one fraction was a crude tall oil (CTO) sample containing sterols as the main neutral fraction. Measurements were performed using a continuous flow synthetic isothermal and isobaric method based on the visual observation of the bubble point. Composition of the flow was changed step-wise for the bubble point composition determination. We assume that the tall oil fractions did not react during measurements, based on the composition analysis performed before and after the measurements. Additionally the densities of the fractions were measured at atmospheric pressure from 293.15 to 323.15 K. A Henry’s law model was developed for the distilled tall oil fractions describing the solubility with an absolute average deviation of 2.1%. Inputs of the solubility model are temperature, total pressure and the density of the oil at 323.15 K. The solubility of hydrogen in the CTO sample can be described with the developed model with an absolute average deviation of 3.4%. The solubility of hydrogen increases both with increasing pressure and/or increasing temperature. The more dense fractions of the tall oil exhibit lower hydrogen

Review of speciation and solubility of radionuclides in the near and far field. Pt. 2

International Nuclear Information System (INIS)

Smith-Briggs, J.L.

1992-01-01

This report represents Part 2 in a series of three reports which review the speciation and solubility of radionuclides in the near and far field. Part 2 is a general bibliography from 1978 to 1991. This report contains the bibliography for the review of speciation and solubility radionuclides in the near and far field from 1978 to 1991. The importance of the solubility and speciation of radionuclides in relation to the safety assessment of the repository is discussed. Solubility is defined, both theoretically and pragmatically, and the factors which influence solubility and speciation are discussed. The literature search was performed using the INIS database. The UKAEA RECAP database, the NIREX report bibliography and a list of DOE reports provided by the DOE were also used. The bibliography is divided into five sections, solubility and speciation experimental data, basic thermodynamic data, solubility limiting solid phases, experimental design and review and overview articles. Some references appear in more than one section. (Author)

Synthesis and properties of amino acid functionalized water-soluble perylene diimides

Energy Technology Data Exchange (ETDEWEB)

Ma, Yongshan; Li, Xuemei; Wei, Xiaofeng; Jiang, Tianyi; Wu, Junsen; Ren, Huixue [Shandong Jianzhu University, Jinan (China)

2015-07-15

We prepared amino acid functionalized water-soluble perylene diimides: N,N'-bi(L-glutamic acid)-perylene-3,4;9,10-dicarboxylic diimide (1), N,N'-bi(L-phenylalanine acid)-perylene-3,4;9,10-dicarboxylic diimide (2), N,N'-bi(Lglutamic amine)-perylene-3,4;9,10-dicarboxylic diimide (3) and N,N'-bi(L-phenylalanine amine)-perylene-3,4;9,10-dicarboxylic diimide (4). The structures of 3 and 4 were confirmed by {sup 1}H NMR, FT-IR and MS. The maximal absorption bands of compound 1 and 2 in concentrated sulfuric acid were red-shifted for about 48 and 74 nm, respectively, compared with that of Perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA). Nearly no fluorescence was observed for compounds 1 and 2 in water, while compounds 3 and 4 were significantly water-soluble and had very high fluorescent quantum. The mechanism of the optical properties change was discussed, and the π-π stacking caused by H{sup +} led to the changes of fluorescence spectrum and absorption spectrum. The calculated molecular orbital energies and the frontier molecular orbital maps of compounds 1-2 based on density function theory (DFT) calculations were reported. Owing to the high water-soluble, the perylene derivatives 3 and 4 were successfully applied as high-performance fluorochromes for living hela cells imaging.

HIGH PRESSURE PHASE EQUILIBRIUM: PREDICTION OF ESSENTIAL OIL SOLUBILITY

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Lúcio CARDOZO-FILHO

1997-12-01

Full Text Available This work describes a method to predict the solubility of essential oils in supercritical carbon dioxide. The method is based on the formulation proposed in 1979 by Asselineau, Bogdanic and Vidal. The Peng-Robinson and Soave-Redlich-Kwong cubic equations of state were used with the van der Waals mixing rules with two interaction parameters. Method validation was accomplished calculating orange essential oil solubility in pressurized carbon dioxide. The solubility of orange essential oil in carbon dioxide calculated at 308.15 K for pressures of 50 to 70 bar varied from 1.7± 0.1 to 3.6± 0.1 mg/g. For same the range of conditions, experimental solubility varied from 1.7± 0.1 to 3.6± 0.1 mg/g. Predicted values were not very sensitive to initial oil composition.Este trabalho descreve uma metodologia para o cálculo da solubilidade de óleos essenciais em dióxido de carbono a altas pressões baseada na formulação proposta em 1979 por Asselineau, Bogdanic e Vidal. Foram utilizadas as equações cúbicas de estado de Peng-Robinson e Soave-Redlich-Kwong com regras de mistura de van der Waals com dois parâmetros de interação. O cálculo da solubilidade do óleo essencial de laranja em dióxido de carbono pressurizado foi usado para validação do método. A solubilidade calculada a 308,15 K para pressões entre 50 e 70 bar variou entre 1,5 e 4,1 mg/g. Valores experimentais para as mesmas condições variam entre 1,7± 0.1 a 3,6± 0.1 mg/g. Os valores preditos não são muito sensíveis à composição inicial do óleo essencial.

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.

Lipid-based formulations for oral administration of poorly water-soluble drugs

DEFF Research Database (Denmark)

Mu, Huiling; Holm, René; Müllertz, Anette

2013-01-01

Lipid-based drug delivery systems have shown great potentials in oral delivery of poorly water-soluble drugs, primarily for lipophilic drugs, with several successfully marketed products. Pre-dissolving drugs in lipids, surfactants, or mixtures of lipids and surfactants omits the dissolving....../dissolution step, which is a potential rate limiting factor for oral absorption of poorly water-soluble drugs. Lipids not only vary in structures and physiochemical properties, but also in their digestibility and absorption pathway; therefore selection of lipid excipients and dosage form has a pronounced effect...

Solubilization of poorly water-soluble drugs using solid dispersions.

Science.gov (United States)

Tran, Thao T-D; Tran, Phuong H-L; Khanh, Tran N; Van, Toi V; Lee, Beom-Jin

2013-08-01

Many new drugs have been discovered in pharmaceutical industry and exposed their surprised potential therapeutic effects. Unfortunately, these drugs possess low absorption and bioavailability since their solubility limitation in water. Solid dispersion (SD) is the current technique gaining so many attractions from scientists due to its effect on improving solubility and dissolution rate of poorly water-soluble drugs. A number of patents including the most recent inventions have been undertaken in this review to address various respects of this strategy in solubilization of poorly watersoluble drugs including type of carriers, preparation methods and view of technologies used to detect SD properties and mechanisms with the aim to accomplish a SD not only effective on enhanced bioavailability but also overcome difficulties associated with stability and production. Future prospects are as well discussed with an only hope that many developments and researches in this field will be successfully reached and contributed to commercial use for treatment as much as possible.

Measurement and correlation of the solubility of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in different solvents

International Nuclear Information System (INIS)

Lan, Guan-Chao; Wang, Jian-Long; Chen, Li-Zhen; Hou, Huan; Li, Jing; Gao, Yu-Peng

2015-01-01

Highlights: • The laser monitoring system was used for measuring the solubilities of DNTF. • Three correlation equations were adopted to correlate the experimental values. • The three-dimensional figure between ln x i and 1/T, ln T was obtained. • Thermodynamic properties were calculated by the experimental solubilities. - Abstract: A knowledge of the solubility of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in different solvents is essential for crystallization and further theoretical studies. The laser monitoring system was used for measuring the solubility of DNTF in methanol, ethanol, acetic acid, benzene, toluene and n-butanol at temperatures ranging from (298.15 to 338.15) K. Polynomial empirical equation, ideal model and modified Apelblat equation were used to correlate the experimental values. The correlated results of three correlation equations present good consistency with the experimental values. In addition, the modified Apelblat equation produced higher accuracy than the polynomial empirical equation and the ideal equation. The standard dissolution enthalpy, standard dissolution entropy and the Gibbs energy were calculated from the experimental values. The solubility values of DNTF and correlation equations from this experiment would be invoked as basic data and models regarding the crystallization process of DNTF

An estimation of influence of humic acid and organic matter originated from bentonite on samarium solubility

International Nuclear Information System (INIS)

Kanaji, Mariko; Sato, Haruo; Sasahira, Akira

1999-10-01

Organic acids in groundwater are considered to form complexes and increase the solubility of radionuclides released from vitrified waste in a high-level radioactive waste (HLW) repository. To investigate whether the solubility of samarium (Sm) is influenced by organic substances, we measured Sm solubility in the presence of different organic substances and compared those values with results from thermodynamic predictions. Humic acid (Aldrich) is commercially available and soluble organic matter originated from bentonite were used as organic substances in this study. Consequently, the solubility of Sm showed a tendency to apparently increase with increasing the concentration of humic acid, but in the presence of carbonate, thermodynamic predictions suggested that the dominant species are carbonate complexes and that the effect of organic substances are less than that of carbonate. Based on total organic carbon (TOC), the increase of Sm solubility measured with humic acid (Aldrich) was more significant than that in the case with soluble organic matter originated from bentonite. Since bentonite is presumed to include also simple organic matters of which stability constant for forming complexes is low, the effect of soluble organic matter originated from bentonite on the solubility of Sm is considered to be less effective than that of humic acid (Aldrich). Experimental values were compared with model prediction, proposed by Kim, based on data measured in a low pH region. Tentatively we calculated the increase in Sm solubility assuming complexation with humic acid. Trial calculations were carried out on the premise that the complexation reaction of metal ion with humic acid is based on neutralization process by 1-1 complexation. In this process, it was assumed that one metal ion coordinates with one unit of complexation sites which number of proton exchange sites is equal to ionic charge. Consequently, Kim's model indicated that carbonate complexes should be dominant

Shielding Calculations on Waste Packages – The Limits and Possibilities of different Calculation Methods by the example of homogeneous and inhomogeneous Waste Packages

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Adams Mike

2017-01-01

Full Text Available For nuclear waste packages the expected dose rates and nuclide inventory are beforehand calculated. Depending on the package of the nuclear waste deterministic programs like MicroShield® provide a range of results for each type of packaging. Stochastic programs like “Monte-Carlo N-Particle Transport Code System” (MCNP® on the other hand provide reliable results for complex geometries. However this type of program requires a fully trained operator and calculations are time consuming. The problem here is to choose an appropriate program for a specific geometry. Therefore we compared the results of deterministic programs like MicroShield® and stochastic programs like MCNP®. These comparisons enable us to make a statement about the applicability of the various programs for chosen types of containers. As a conclusion we found that for thin-walled geometries deterministic programs like MicroShield® are well suited to calculate the dose rate. For cylindrical containers with inner shielding however, deterministic programs hit their limits. Furthermore we investigate the effect of an inhomogeneous material and activity distribution on the results. The calculations are still ongoing. Results will be presented in the final abstract.

Oral formulation strategies to improve solubility of poorly water-soluble drugs.

Science.gov (United States)

Singh, Abhishek; Worku, Zelalem Ayenew; Van den Mooter, Guy

2011-10-01

In the past two decades, there has been a spiraling increase in the complexity and specificity of drug-receptor targets. It is possible to design drugs for these diverse targets with advances in combinatorial chemistry and high throughput screening. Unfortunately, but not entirely unexpectedly, these advances have been accompanied by an increase in the structural complexity and a decrease in the solubility of the active pharmaceutical ingredient. Therefore, the importance of formulation strategies to improve the solubility of poorly water-soluble drugs is inevitable, thus making it crucial to understand and explore the recent trends. Drug delivery systems (DDS), such as solid dispersions, soluble complexes, self-emulsifying drug delivery systems (SEDDS), nanocrystals and mesoporous inorganic carriers, are discussed briefly in this review, along with examples of marketed products. This article provides the reader with a concise overview of currently relevant formulation strategies and proposes anticipated future trends. Today, the pharmaceutical industry has at its disposal a series of reliable and scalable formulation strategies for poorly soluble drugs. However, due to a lack of understanding of the basic physical chemistry behind these strategies, formulation development is still driven by trial and error.

Thermodynamic models for determination of 3-chloro-N-phenylphthalimide solubility in binary solvent mixtures of (acetone, ethyl acetate or 1,4-dioxane + methanol)

International Nuclear Information System (INIS)

Xie, Yong; Shi, Hongwei; Du, Cunbin; Cong, Yang; Wang, Jian; Zhao, Hongkun

2016-01-01

Highlights: • Solubility of 3-chloro-N-phenylphthalimide in binary mixed solvents were determined. • Solubility data were correlated and calculated by five models. • The standard molar enthalpy for the dissolution processes were calculated. - Abstract: The solubility of 3-chloro-N-phenylphthalimide in binary mixed solvents of (acetone + methanol, ethyl acetate + methanol and 1,4-dioxane + methanol) were determined experimentally by using the isothermal dissolution equilibrium method within the temperature range from (288.15 to 323.15) K under atmosphere pressure. For the binary systems of (acetone + methanol) and (1,4-dioxane + methanol), the solubility of 3-chloro-N-phenylphthalimide increased with increasing temperature and mass fraction of acetone or 1,4-dioxane; and for the (ethyl acetate + methanol) system, at a given composition of ethyl acetate, the solubility of 3-chloro-N-phenylphthalimide increased with an increase in temperature; nevertheless at the same temperature, they increased at first and then decreased with increasing mass fraction of 1,4-dioxane. At the same temperature and mass fraction of acetone, ethyl acetate or 1,4-dioxane, the solubility of 3-chloro-N-phenylphthalimide was greater in (1,4-dioxane + methanol) than in the other two mixed solvents. The solubility values were correlated by employing the Jouyban–Acree model, van’t Hoff–Jouyban–Acree model, Apelblat–Jouyban–Acree model, Ma model, and Sun model. On the whole, the Ma model and Sun model were proven to provide good representation of the experimental solubility results. Furthermore, the dissolution enthalpies of the dissolution process were calculated. The dissolution process of 3-chloro-N-phenylphthalimide in these mixed solvents is endothermic. The experimental solubility and the models in this study could be helpful in purifying 3-chloro-N-phenylphthalimide.

The solubility-permeability interplay and its implications in formulation design and development for poorly soluble drugs.

Science.gov (United States)

Dahan, Arik; Miller, Jonathan M

2012-06-01

While each of the two key parameters of oral drug absorption, the solubility and the permeability, has been comprehensively studied separately, the relationship and interplay between the two have been largely ignored. For instance, when formulating a low-solubility drug using various solubilization techniques: what are we doing to the apparent permeability when we increase the solubility? Permeability is equal to the drug's diffusion coefficient through the membrane times the membrane/aqueous partition coefficient divided by the membrane thickness. The direct correlation between the intestinal permeability and the membrane/aqueous partitioning, which in turn is dependent on the drug's apparent solubility in the GI milieu, suggests that the solubility and the permeability are closely associated, exhibiting a certain interplay between them, and the current view of treating the one irrespectively of the other may not be sufficient. In this paper, we describe the research that has been done thus far, and present new data, to shed light on this solubility-permeability interplay. It has been shown that decreased apparent permeability accompanies the solubility increase when using different solubilization methods. Overall, the weight of the evidence indicates that the solubility-permeability interplay cannot be ignored when using solubility-enabling formulations; looking solely at the solubility enhancement that the formulation enables may be misleading with regards to predicting the resulting absorption, and hence, the solubility-permeability interplay must be taken into account to strike the optimal solubility-permeability balance, in order to maximize the overall absorption.

Solubility of ferrocyanide compounds. Ferrocyanide Safety Project, Interim report FY1994

International Nuclear Information System (INIS)

Rai, D.; Felmy, A.R.; Smith, S.C.; Ryan, J.L.

1994-10-01

The solubility of Cs 2 NiFe(CN) 6 (c) [1] as a function of NaOH and temperature was determined to ascertain whether [1] shows retrograde solubility (i.e., decreasing solubility with increasing temperature), which would have bearing on the possible formation of ''hot spots'' in the tanks and thus the safety of the ferrocyanide tanks. The results show that the aqueous concentrations of Cs in equilibrium with [1] at 25, 60, 75 and 90 C are similar (within the limits of experimental error), indicating that [1] does not show retrograde solubility. To understand general solubility relationships of Ni 2 Fe(CN) 6 (c) [2] and to determine the influence on solubility of high electrolyte concentrations (e.g., NaNO 3 ) that are commonly encountered in the ferrocyanide tanks, the solubility of [2] as a function of CsNO 3 , NiCl 2 , and NaNO 3 was determined. In general, [2] is fairly insoluble and shows slightly increased solubility at high electrolyte concentrations only. For [2] in NiCl 2 , the aqueous Fe concentrations show first a decrease and then an increase with the increase in NiCl 2 concentrations. The increase in Fe concentrations at high Ni concentrations appears to be the result of replacement of Fe by Ni in the [2] structure. For [2] in CsNO 3 and at 0.001 M Na 4 Fe(CN) 6 , the Cs is quantitatively removed from solution at low added Cs concentrations and appears to approach the final solid composition of [1]. The solubility of [2] in NaNO 3 and at 0.001 M Na 4 Fe(CN) 6 shows an increase in Ni concentrations to about 0.5 mg/l at NaNO 3 concentrations > 1.0 M. These increased Ni concentrations may be the result of substitution of Na for Ni in the solid phase

Water Solubility of Plutonium and Uranium Compounds and Residues at TA-55

International Nuclear Information System (INIS)

Reilly, Sean Douglas; Smith, Paul Herrick; Jarvinen, Gordon D.; Prochnow, David Adrian; Schulte, Louis D.; DeBurgomaster, Paul Christopher; Fife, Keith William; Rubin, Jim; Worl, Laura Ann

2016-01-01

Understanding the water solubility of plutonium and uranium compounds and residues at TA-55 is necessary to provide a technical basis for appropriate criticality safety, safety basis and accountability controls. Individual compound solubility was determined using published solubility data and solution thermodynamic modeling. Residue solubility was estimated using a combination of published technical reports and process knowledge of constituent compounds. The scope of materials considered includes all compounds and residues at TA-55 as of March 2016 that contain Pu-239 or U-235 where any single item in the facility has more than 500 g of nuclear material. This analysis indicates that the following materials are not appreciably soluble in water: plutonium dioxide (IDC=C21), plutonium phosphate (IDC=C66), plutonium tetrafluoride (IDC=C80), plutonium filter residue (IDC=R26), plutonium hydroxide precipitate (IDC=R41), plutonium DOR salt (IDC=R42), plutonium incinerator ash (IDC=R47), uranium carbide (IDC=C13), uranium dioxide (IDC=C21), U 3 O 8 (IDC=C88), and uranium filter residue (IDC=R26). This analysis also indicates that the following materials are soluble in water: plutonium chloride (IDC=C19) and uranium nitrate (IDC=C52). Equilibrium calculations suggest that PuOCl is water soluble under certain conditions, but some plutonium processing reports indicate that it is insoluble when present in electrorefining residues (R65). Plutonium molten salt extraction residues (IDC=R83) contain significant quantities of PuCl 3 , and are expected to be soluble in water. The solubility of the following plutonium residues is indeterminate due to conflicting reports, insufficient process knowledge or process-dependent composition: calcium salt (IDC=R09), electrorefining salt (IDC=R65), salt (IDC=R71), silica (IDC=R73) and sweepings/screenings (IDC=R78). Solution thermodynamic modeling also indicates that fire suppression water buffered with a commercially-available phosphate

Water Solubility of Plutonium and Uranium Compounds and Residues at TA-55

Energy Technology Data Exchange (ETDEWEB)

Reilly, Sean Douglas [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; Smith, Paul Herrick [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; Jarvinen, Gordon D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; Prochnow, David Adrian [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; Schulte, Louis D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; DeBurgomaster, Paul Christopher [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; Fife, Keith William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; Rubin, Jim [Los Alamos National Lab. (LANL), Los Alamos, NM (United States; Worl, Laura Ann [Los Alamos National Lab. (LANL), Los Alamos, NM (United States

2016-06-13

Understanding the water solubility of plutonium and uranium compounds and residues at TA-55 is necessary to provide a technical basis for appropriate criticality safety, safety basis and accountability controls. Individual compound solubility was determined using published solubility data and solution thermodynamic modeling. Residue solubility was estimated using a combination of published technical reports and process knowledge of constituent compounds. The scope of materials considered includes all compounds and residues at TA-55 as of March 2016 that contain Pu-239 or U-235 where any single item in the facility has more than 500 g of nuclear material. This analysis indicates that the following materials are not appreciably soluble in water: plutonium dioxide (IDC=C21), plutonium phosphate (IDC=C66), plutonium tetrafluoride (IDC=C80), plutonium filter residue (IDC=R26), plutonium hydroxide precipitate (IDC=R41), plutonium DOR salt (IDC=R42), plutonium incinerator ash (IDC=R47), uranium carbide (IDC=C13), uranium dioxide (IDC=C21), U₃O₈ (IDC=C88), and uranium filter residue (IDC=R26). This analysis also indicates that the following materials are soluble in water: plutonium chloride (IDC=C19) and uranium nitrate (IDC=C52). Equilibrium calculations suggest that PuOCl is water soluble under certain conditions, but some plutonium processing reports indicate that it is insoluble when present in electrorefining residues (R65). Plutonium molten salt extraction residues (IDC=R83) contain significant quantities of PuCl₃, and are expected to be soluble in water. The solubility of the following plutonium residues is indeterminate due to conflicting reports, insufficient process knowledge or process-dependent composition: calcium salt (IDC=R09), electrorefining salt (IDC=R65), salt (IDC=R71), silica (IDC=R73) and sweepings/screenings (IDC=R78). Solution thermodynamic modeling also indicates that fire suppression water buffered with a

Evaluation of soluble organic compounds generated by radiological degradation of asphalt

International Nuclear Information System (INIS)

Fukumoto, M.; Nishikawa, Y.; Kagawa, A.; Kawamura, K.

2000-12-01

The soluble organic compounds generated by radiological degradation of asphalt (γ ray) were confirmed as a part of influence of the bituminized waste degradation in the TRU waste repository. Especially, the influence of the nitrate was focused on. As a result, the concentration of the soluble organic compounds generated by radiological degradation of asphalt (10 MGy, γ ray which is correspond to absorbed dose of asphalt for 1,000,000 years) were lower (each formic acid: about 50 mg/dm 3 , acetic acid: about 30 mg/dm 3 and oxalic acid: about 2 mg/dm 3 ) than that of the formic acid, the acetic acid and the oxalic acid which Valcke et al. had shown (the influence of the organic at the solubility examination which uses Pu and Am). Moreover, the change in the concentration of TOC and the soluble organic compounds (formic acid, acetic acid and oxalic acid) is little under the existence of nitrate ion. That is, the formic acid and acetic acid which can be organic ligands were generated little by oxidative decomposition of asphalt in the process that nitrate ion becomes nitride ion by radiation. The influence of the soluble organic compounds by the radiological degradation of the asphalt (γ ray) on adsorption and solubility by the complexation of radionuclides in the performance assessment can be limited. (author)

Aryl-derivatized, water-soluble functionalized carbon nanotubes for biomedical applications

International Nuclear Information System (INIS)

Karousis, N.; Ali-Boucetta, H.; Kostarelos, K.; Tagmatarchis, N.

2008-01-01

The functionalization of very-thin multi-walled carbon nanotubes (VT-MWNTs) with an aniline derivative, via the protocol of in situ generated aryl diazonium salts results, upon acidic deprotection of the terminal BOC group, on the formation of the water-soluble positively charged ammonium functionalized VT-MWNTs-NH 3 + material. The new materials have been structurally and morphologically characterized by infra-red (ATR-IR) spectroscopy and transmission electron microscopy (TEM). The quantitative calculation of the grafted aryl units onto the skeleton of VT-MWNTs has been estimated by thermogravimetric analysis (TGA), while the quantitative Kaiser test showed the amine group loaded onto VT-MWNTs-NH 3 + material. The aqueous solubility of this material has allowed the performance of some initial toxicological in vitro investigations

Solubility is the most important mass transfer factor

International Nuclear Information System (INIS)

Slobodov, A.A.; Zarembo, V.I.

1992-01-01

The existence of the quantitative correlation between mass transfer and equilibrium solubility of corrosion products of construction materials in water circuits of power plants is shown. Thermodynamic and mathematical methods of modeling and calculating for these processes are developed. The results for iron based materials - aqueous solution systems in a wide range of temperature, pH, oxygen-hydrogen concentrations are presented. The optimization conditions for mass transfer, sedimentation of corrosion products for BWR, PWR reactors, etc. have been obtained

A Thermodynamic Approach for Modeling H2O-CO2 Solubility in Alkali-rich Mafic Magmas at Mid-crustal Pressures

Science.gov (United States)

Allison, C. M.; Roggensack, K.; Clarke, A. B.

2017-12-01

Volatile solubility in magmas is dependent on several factors, including composition and pressure. Mafic (basaltic) magmas with high concentrations of alkali elements (Na and K) are capable of dissolving larger quantities of H2O and CO2 than low-alkali basalt. The exsolution of abundant gases dissolved in alkali-rich mafic magmas can contribute to large explosive eruptions. Existing volatile solubility models for alkali-rich mafic magmas are well calibrated below 200 MPa, but at greater pressures the experimental data is sparse. To allow for accurate interpretation of mafic magmatic systems at higher pressures, we conducted a set of mixed H2O-CO2 volatile solubility experiments between 400 and 600 MPa at 1200 °C in six mafic compositions with variable alkali contents. Compositions include magmas from volcanoes in Italy, Antarctica, and Arizona. Results from our experiments indicate that existing volatile solubility models for alkali-rich mafic magmas, if extrapolated beyond their calibrated range, over-predict CO2 solubility at mid-crustal pressures. Physically, these results suggest that volatile exsolution can occur at deeper levels than what can be resolved from the lower-pressure experimental data. Existing thermodynamic models used to calculate volatile solubility at different pressures require two experimentally derived parameters. These parameters represent the partial molar volume of the condensed volatile species in the melt and its equilibrium constant, both calculated at a standard temperature and pressure. We derived these parameters for each studied composition and the corresponding thermodynamic model shows good agreement with the CO2 solubility data of the experiments. A general alkali basalt solubility model was also constructed by establishing a relationship between magma composition and the thermodynamic parameters. We utilize cation fractions from our six compositions along with four compositions from the experimental literature in a linear

Radionuclide solubility control by solid solutions

Energy Technology Data Exchange (ETDEWEB)

Brandt, F.; Klinkenberg, M.; Rozov, K.; Bosbach, D. [Forschungszentrum Juelich GmbH (Germany). Inst. of Energy and Climate Research - Nuclear Waste Management and Reactor Safety (IEK-6); Vinograd, V. [Frankfurt Univ. (Germany). Inst. of Geosciences

2015-07-01

The migration of radionuclides in the geosphere is to a large extend controlled by sorption processes onto minerals and colloids. On a molecular level, sorption phenomena involve surface complexation, ion exchange as well as solid solution formation. The formation of solid solutions leads to the structural incorporation of radionuclides in a host structure. Such solid solutions are ubiquitous in natural systems - most minerals in nature are atomistic mixtures of elements rather than pure compounds because their formation leads to a thermodynamically more stable situation compared to the formation of pure compounds. However, due to a lack of reliable data for the expected scenario at close-to equilibrium conditions, solid solution systems have so far not been considered in long-term safety assessments for nuclear waste repositories. In recent years, various solid-solution aqueous solution systems have been studied. Here we present state-of-the art results regarding the formation of (Ra,Ba)SO{sub 4} solid solutions. In some scenarios describing a waste repository system for spent nuclear fuel in crystalline rocks {sup 226}Ra dominates the radiological impact to the environment associated with the potential release of radionuclides from the repository in the future. The solubility of Ra in equilibrium with (Ra,Ba)SO{sub 4} is much lower than the one calculated with RaSO{sub 4} as solubility limiting phase. Especially, the available literature data for the interaction parameter W{sub BaRa}, which describes the non-ideality of the solid solution, vary by about one order of magnitude (Zhu, 2004; Curti et al., 2010). The final {sup 226}Ra concentration in this system is extremely sensitive to the amount of barite, the difference in the solubility products of the end-member phases, and the degree of non-ideality of the solid solution phase. Here, we have enhanced the fundamental understanding regarding (1) the thermodynamics of (Ra,Ba)SO{sub 4} solid solutions and (2) the

Head-To-Head Comparison of Different Solubility-Enabling Formulations of Etoposide and Their Consequent Solubility-Permeability Interplay.

Science.gov (United States)

Beig, Avital; Miller, Jonathan M; Lindley, David; Carr, Robert A; Zocharski, Philip; Agbaria, Riad; Dahan, Arik

2015-09-01

The purpose of this study was to conduct a head-to-head comparison of different solubility-enabling formulations, and their consequent solubility-permeability interplay. The low-solubility anticancer drug etoposide was formulated in several strengths of four solubility-enabling formulations: hydroxypropyl-β-cyclodextrin, the cosolvent polyethylene glycol 400 (PEG-400), the surfactant sodium lauryl sulfate, and an amorphous solid dispersion formulation. The ability of these formulations to increase the solubility of etoposide was investigated, followed by permeability studies using the parallel artificial membrane permeability assay (PAMPA) and examination of the consequent solubility-permeability interplay. All formulations significantly increased etoposide's apparent solubility. The cyclodextrin-, surfactant-, and cosolvent-based formulations resulted in a concomitant decreased permeability that could be modeled directly from the proportional increase in the apparent solubility. On the contrary, etoposide permeability remained constant when using the ASD formulation, irrespective of the increased apparent solubility provided by the formulation. In conclusion, supersaturation resulting from the amorphous form overcomes the solubility-permeability tradeoff associated with other formulation techniques. Accounting for the solubility-permeability interplay may allow to develop better solubility-enabling formulations, thereby maximizing the overall absorption of lipophilic orally administered drugs. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

Estimating risk using bounding calculations and limited data

International Nuclear Information System (INIS)

COWLEY, W.L.

1999-01-01

This paper describes a methodology for estimating the potential risk to workers and the public from igniting organic solvents in any of the 177 underground waste storage tanks at the Hanford Site in southeastern Washington state. The Hanford Site is one of the U.S. Department of Energy's former production facilities for nuclear materials. The tanks contain mixed radioactive wastes. Risk is measured by calculating toxicological and radiological accident consequences and frequencies and comparing the results to established regulatory guidelines. Available sample data is insufficient to adequately characterize the waste and solvent, so a model that maximizes releases from the tanks (bounding case) is used. Maximizing releases (and thus consequences) is a standard technique used in safety analysis to compensate for lack of information. The model predicts bounding values of fire duration, the time at which the fire extinguishes because of lack of oxygen, and a pressure history of a fire in a tank. The model output is used to calculate mass and volume release rates of material from the tanks. The mass and volume release rates permit calculation of radiological and toxicological consequences. The resulting consequence calculations demonstrate that risk from an organic solvent fire in the tanks is within regulatory guidelines

Solubility diagrams in ternary aqueous-salt systems with yttrium, barium and copper nitrates at 25 deg C

International Nuclear Information System (INIS)

Petrenko, S.V.; Lyashchenko, A.K.; Karataeva, I.M.; Mozhaev, A.P.

1990-01-01

Solubility diagrams in Cu(NO 3 ) 2 -Y(NO 3 ) 3 -H 2 O, Y(NO 3 ) 3 -Ba(NO 3 ) 2 -H 2 O and Cu(NO 3 ) 2 -Ba(NO 3 ) 2 -H 2 O systems are studied at 25 deg C based on experimental determinations of salt solubility, isopiestic measurements and data of the calculation-experimental method in the framework of the Pitzer model. Binary and ternary parameters of interionic interactions are calculated; applicability of the method to the given systems is shown. Salts of complex composition and structure are absent in them; mutual salting out of components is also observed

Radioimmunological determination of soluble immune complexes

Energy Technology Data Exchange (ETDEWEB)

Falck, P; Meffert, H; Diezel, W; Schmidt, E; Soennichsen, N [Humboldt-Universitaet, Berlin (German Democratic Republic). Bereich Medizin (Charite)

1979-04-01

Soluble immune complexes were determined in sera from patients with systemic lupus erythematosus, using /sup 125/I-labelled anti-Ig-antibody and plastics-fixed C1q (component of complement). The detection limit of the method is 0.1 ..mu..g of aggregated human IgG and the range is between 0.1 ..mu..g and 10 ..mu..g per 0.5 ml serum. In 58% of the sera tested an increase of the number of immune complexes was found.

Determination of hydrogen solubility in Fe-Mn-C melts

Energy Technology Data Exchange (ETDEWEB)

Lob, Alexander; Senk, Dieter [Institute of Ferrous Metallurgy (IEHK), RWTH Aachen University (Germany); Hallstedt, Bengt [Materials Chemistry (MCh), RWTH Aachen University (Germany)

2011-02-15

High manganese steels are supposed to be sensitive to hydrogen embrittlement. This can be explained by increased hydrogen solubility in comparison to unalloyed steels. To minimise hydrogen pick up during melting operations, it is necessary to know accurately the hydrogen solubility as function of hydrogen partial pressure, temperature and Mn content. In this work in situ measurements of hydrogen content at 12, 18 and 23 wt.% Mn (and 0.6 wt.% C) using the Hydris {sup registered} system are compared to pin-tube measurements. Below about 7 ppm [H] both methods gave the same results and above 7 ppm [H] the in situ measurement showed slightly higher hydrogen contents because some hydrogen is lost during quenching with the pin-tube method. The measured solubilities were compared with thermodynamic calculations. Using dilute solution theory with data developed for alloyed Fe-based melts with up to 10 wt.% Mn gives reasonable results except that the hydrogen solubility is slightly underestimated for the presently investigated Mn contents. This could be compensated by using an interaction parameter of e{sup Mn}{sub H}=-0.004 instead of e{sup Mn}{sub H}=-0.0012. A Calphad type extrapolation from the binary Fe-H, Mn-H and Fe-Mn systems gave results very close to the experimental ones. This work is a contribution from the collaborative research centre SFB 761 ''Steel - ab initio''. (Copyright copyright 2011 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Determination and correlation of pyridoxine hydrochloride solubility in different binary mixtures at temperatures from (278.15 to 313.15) K

International Nuclear Information System (INIS)

Han, Dandan; Li, Xiaona; Wang, Haisheng; Wang, Yan; Du, Shichao; Yu, Bo; Liu, Yumin; Xu, Shijie; Gong, Junbo

2016-01-01

Highlights: • Solubility of pyridoxine hydrochloride in three binary mixtures was determined. • Experimental solubility of pyridoxine hydrochloride was correlated by four models. • Mixing thermodynamics of pyridoxine hydrochloride were calculated and discussed. - Abstract: The solubility of pyridoxine hydrochloride in binary solvent mixtures, including (acetone + water), (methanol + water) and (ethanol + water), was measured over temperature range from (278.15 to 313.15) K by a gravimetric method at atmospheric pressure (P = 0.1 MPa). The solubility increased with increasing temperature in binary solvent mixtures at constant solvent composition. Besides, the dissolving capacity of pyridoxine hydrochloride in the three binary solvent mixtures at constant temperature ranked as (methanol + water > ethanol + water > acetone + water) in general, partly depending on the polarity of the solvents. Additionally, the modified Apelblat equation, van’t Hoff equation, CNIBS/R–K model and Jouyban–Acree model were used to correlate the solubility data in binary mixtures, it turned out that all the selected thermodynamic models could give satisfactory results. Furthermore, the mixing thermodynamic properties of pyridoxine hydrochloride in different binary solvent mixtures were also calculated and discussed. The results indicate that the mixing process of pyridoxine hydrochloride in the selected solvents is exothermic.

Indomethacin solubility estimation in 1,4-dioxane + water mixtures by the extended hildebrand solubility approach

Directory of Open Access Journals (Sweden)

Miller A Ruidiaz

2011-09-01

Full Text Available Extended Hildebrand Solubility Approach (EHSA was successfully applied to evaluate the solubility of Indomethacin in 1,4-dioxane + water mixtures at 298.15 K. An acceptable correlation-performance of EHSA was found by using a regular polynomial model in order four of the W interaction parameter vs. solubility parameter of the mixtures (overall deviation was 8.9%. Although the mean deviation obtained was similar to that obtained directly by means of an empiric regression of the experimental solubility vs. mixtures solubility parameters, the advantages of EHSA are evident because it requires physicochemical properties easily available for drugs.

Crystal-Structure Contribution to the Solid Solubility in Transition Metal Alloys

DEFF Research Database (Denmark)

Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet

1998-01-01

The solution energies of 4d metals in other 4d metals as well as the bcc-hcp structural energy differences in random 4d alloys are calculated by density functional theory. It is shown that the crystal structure of the host plays a crucial role in the solid solubility. A local virtual bond...

Optimizing solubility and permeability of a biopharmaceutics classification system (BCS) class 4 antibiotic drug using lipophilic fragments disturbing the crystal lattice.

Science.gov (United States)

Tehler, Ulrika; Fagerberg, Jonas H; Svensson, Richard; Larhed, Mats; Artursson, Per; Bergström, Christel A S

2013-03-28

Esterification was used to simultaneously increase solubility and permeability of ciprofloxacin, a biopharmaceutics classification system (BCS) class 4 drug (low solubility/low permeability) with solid-state limited solubility. Molecular flexibility was increased to disturb the crystal lattice, lower the melting point, and thereby improve the solubility, whereas lipophilicity was increased to enhance the intestinal permeability. These structural changes resulted in BCS class 1 analogues (high solubility/high permeability) emphasizing that simple medicinal chemistry may improve both these properties.

Predicting corrosion product transport in nuclear power stations using a solubility-based model for flow-accelerated corrosion

International Nuclear Information System (INIS)

Burrill, K.A.; Cheluget, E.L.

1995-01-01

A general model of solubility-driven flow-accelerated corrosion of carbon steel was derived based on the assumption that the solubilities of ferric oxyhydroxide and magnetite control the rate of film dissolution. This process involves the dissolution of an oxide film due to fast-flowing coolant unsaturated in iron. The soluble iron is produced by (i) the corrosion of base metal under a porous oxide film and (ii) the dissolution of the oxide film at the fluid-oxide film interface. The iron released at the pipe wall is transferred into the bulk flow by turbulent mass transfer. The model is suitable for calculating concentrations of dissolved iron in feedtrain lines. These iron levels were used to calculate sludge transport rates around the feedtrain. The model was used to predict sludge transport rates due to flow accelerated corrosion of major feedtrain piping in a CANDU reactor. The predictions of the model compare well with plant measurements

Applying ISO 11929:2010 Standard to detection limit calculation in least-squares based multi-nuclide gamma-ray spectrum evaluation

Energy Technology Data Exchange (ETDEWEB)

Kanisch, G., E-mail: guenter.kanisch@hanse.net

2017-05-21

The concepts of ISO 11929 (2010) are applied to evaluation of radionuclide activities from more complex multi-nuclide gamma-ray spectra. From net peak areas estimated by peak fitting, activities and their standard uncertainties are calculated by weighted linear least-squares method with an additional step, where uncertainties of the design matrix elements are taken into account. A numerical treatment of the standard's uncertainty function, based on ISO 11929 Annex C.5, leads to a procedure for deriving decision threshold and detection limit values. The methods shown allow resolving interferences between radionuclide activities also in case of calculating detection limits where they can improve the latter by including more than one gamma line per radionuclide. The co'mmon single nuclide weighted mean is extended to an interference-corrected (generalized) weighted mean, which, combined with the least-squares method, allows faster detection limit calculations. In addition, a new grouped uncertainty budget was inferred, which for each radionuclide gives uncertainty budgets from seven main variables, such as net count rates, peak efficiencies, gamma emission intensities and others; grouping refers to summation over lists of peaks per radionuclide.

Solubility of disodium cytidine 5′-monophosphate in different binary mixtures from 288.15 K to 313.15 K

International Nuclear Information System (INIS)

Yu, Jin; Ma, Tianle; Li, An; Chen, Xiaochun; Chen, Yong; Xie, Jingjing; Wu, Jinglan; Ying, Hanjie

2013-01-01

Highlights: • Solubility of 5′-CMPNa 2 in different systems was measured the first time. • Experimental data were correlated by CNIBS/Redlich–Kister model and Apelblat model. • Good agreement has been observed between the calculated and the experimental data. • Enthalpy and entropy were calculated by the van’t Hoff equation and Gibbs equation. - Abstract: The solubility of disodium cytidine 5′-monophosphate (5′-CMPNa 2 ) in methanol + water and ethanol + water binary mixtures was measured experimentally at the temperatures ranging from 288.15 to 313.15 K. The results showed that the solubility of 5′-CMPNa 2 increased with the increasing of temperature and the mole fraction of water in different binary mixtures. The (CNIBS)/Redlich–Kister model and the semi-empirical Apelblat model were applied for the prediction of the experimental data. Both models could give satisfactory simulation results. In addition, the thermodynamic properties of the dissolution process such as Gibbs energy, enthalpy, and entropy were calculated using the van’t Hoff equation and the Gibbs equation. The results indicated that the dissolution process was endothermic

Solubility behavior and biopharmaceutical classification of novel high-solubility ciprofloxacin and norfloxacin pharmaceutical derivatives.

Science.gov (United States)

Breda, Susana A; Jimenez-Kairuz, Alvaro F; Manzo, Ruben H; Olivera, María E

2009-04-17

The hydrochlorides of the 1:3 aluminum:norfloxacin and aluminum:ciprofloxacin complexes were characterized according to the Biopharmaceutics Classification System (BCS) premises in comparison with their parent compounds. The pH-solubility profiles of the complexes were experimentally determined at 25 and 37 degrees C in the range of pH 1-8 and compared to that of uncomplexed norfloxacin and ciprofloxacin. Both complexes are clearly more soluble than the antibiotics themselves, even at the lowest solubility pHs. The increase in solubility was ascribed to the species controlling solubility, which were analyzed in the solid phases at equilibrium at selected pHs. Additionally, permeability was set as low, based on data reported in the scientific literature regarding oral bioavailability, intestinal and cell cultures permeabilities and also considering the influence of stoichiometric amounts of aluminum. The complexes fulfill the BCS criterion to be classified as class 3 compounds (high solubility/low permeability). Instead, the active pharmaceutical ingredients (APIs) currently used in solid dosage forms, norfloxacin and ciprofloxacin hydrochloride, proved to be BCS class 4 (low solubility/low permeability). The solubility improvement turns the complexes as potential biowaiver candidates from the scientific point of view and may be a good way for developing more dose-efficient formulations. An immediate release tablet showing very rapid dissolution was obtained. Its dissolution profile was compared to that of the commercial ciprofloxacin hydrochloride tablets allowing to dissolution of the complete dose at a critical pH such as 6.8.

Calculation of Upper Subcritical Limits for Nuclear Criticality in a Repository

International Nuclear Information System (INIS)

J.W. Pegram

1998-01-01

The purpose of this document is to present the methodology to be used for development of the Subcritical Limit (SL) for post closure conditions for the Yucca Mountain repository. The SL is a value based on a set of benchmark criticality multiplier, k eff results that are outputs of the MCNP calculation method. This SL accounts for calculational biases and associated uncertainties resulting from the use of MCNP as the method of assessing k eff . The context for an SL estimate include the range of applicability (based on the set of MCNP results) and the type of SL required for the application at hand. This document will include illustrative calculations for each of three approaches. The data sets used for the example calculations are identified in Section 5.1. These represent three waste categories, and SLs for each of these sets of experiments will be computed in this document. Future MCNP data sets will be analyzed using the methods discussed here. The treatment of the biases evaluated on sets of k eff results via MCNP is statistical in nature. This document does not address additional non-statistical contributions to the bias margin, acknowledging that regulatory requirements may impose additional administrative penalties. Potentially, there are other biases or margins that should be accounted for when assessing criticality (k eff ). Only aspects of the bias as determined using the stated assumptions and benchmark critical data sets will be included in the methods and sample calculations in this document. The set of benchmark experiments used in the validation of the computational system should be representative of the composition, configuration, and nuclear characteristics for the application at hand. In this work, a range of critical experiments will be the basis of establishing the SL for three categories of waste types that will be in the repository. The ultimate purpose of this document is to present methods that will effectively characterize the MCNP

Estimation of the Temperature-Dependent Nitrogen Solubility in Stainless Fe-Cr-Mn-Ni-Si-C Steel Melts During Processing

Science.gov (United States)

Wendler, Marco; Hauser, Michael; Sandig, Eckhard Frank; Volkova, Olena

2018-04-01

The influence of chemical composition, temperature, and pressure on the nitrogen solubility of various high alloy stainless steel grades, namely Fe-14Cr-(0.17-7.77)Mn-6Ni-0.5Si-0.03C [wt pct], Fe-15Cr-3Mn-4Ni-0.5Si-0.1C [wt pct], and Fe-19Cr-3Mn-4Ni-0.5Si-0.15C [wt pct], was studied in the melt. The temperature-dependent N-solubility was determined using an empirical approach proposed by Wada and Pehlke. The thus calculated N-concentrations overestimate the actual N-solubility of all the studied Fe-Cr-Mn-Ni-Si-C steel melts at a given temperature and pressure. Consequently, the calculation model has to be modified by Si and C because both elements are not recognized in the original equation. The addition of the 1st and 2nd order interaction parameters for Si and C to the model by Wada and Pehlke allows a precise estimation of the temperature-dependent nitrogen solubility in the liquid steel bath, and fits very well with the measured nitrogen concentrations during processing of the steels. Moreover, the N-solubility enhancing effect of Cr- and Mn-additions has been demonstrated.

Temperature Dependence of Mineral Solubility in Water. Part 2. Alkaline and Alkaline Earth Bromides

Science.gov (United States)

Krumgalz, B. S.

2018-03-01

Databases of alkaline and alkaline earth bromide solubilities in water at various temperatures were created using experimental data from publications over about the last two centuries. Statistical critical evaluation of the created databases was produced since there were enough independent data sources to justify such evaluation. The reliable experimental data were adequately described by polynomial expressions over various temperature ranges. Using the Pitzer approach for ionic activity and osmotic coefficients, the thermodynamic solubility products for the discussed bromide minerals have been calculated at various temperature intervals and also represented by polynomial expressions.

First-principles calculations of bulk and interfacial thermodynamic properties for fcc-based Al-Sc alloys

International Nuclear Information System (INIS)

Asta, M.; Foiles, S.M.; Quong, A.A.

1998-01-01

The configurational thermodynamic properties of fcc-based Al-Sc alloys and coherent Al/Al 3 Sc interphase-boundary interfaces have been calculated from first principles. The computational approach used in this study combines the results of pseudopotential total-energy calculations with a cluster-expansion description of the alloy energetics. Bulk and interface configurational-thermodynamic properties are computed using a low-temperature-expansion technique. Calculated values of the {100} and {111} Al/Al 3 Sc interfacial energies at zero temperature are, respectively, 192 and 226mJ/m 2 . The temperature dependence of the calculated interfacial free energies is found to be very weak for {100} and more appreciable for {111} orientations; the primary effect of configurational disordering at finite temperature is to reduce the degree of crystallographic anisotropy associated with calculated interfacial free energies. The first-principles-computed solid-solubility limits for Sc in bulk fcc Al are found to be underestimated significantly in comparison with experimental measurements. It is argued that this discrepancy can be largely attributed to nonconfigurational contributions to the entropy which have been neglected in the present thermodynamic calculations. copyright 1998 The American Physical Society

Cellulose nanofibers as excipient for the delivery of poorly soluble drugs

DEFF Research Database (Denmark)

Löbmann, Korbinian; Svagan, Anna J

2017-01-01

Poor aqueous solubility of drugs is becoming an increasingly pronounced challenge in the formulation and development of drug delivery systems. To overcome the limitations associated with these problematic drugs, formulation scientists are required to use enabling strategies which often demands...

Nootkatone encapsulation by cyclodextrins: Effect on water solubility and photostability.

Science.gov (United States)

Kfoury, Miriana; Landy, David; Ruellan, Steven; Auezova, Lizette; Greige-Gerges, Hélène; Fourmentin, Sophie

2017-12-01

Nootkatone (NO) is a sesquiterpenoid volatile flavor, used in foods, cosmetics and pharmaceuticals, possessing also insect repellent activity. Its application is limited because of its low aqueous solubility and stability; this could be resolved by encapsulation in cyclodextrins (CDs). This study evaluated the encapsulation of NO by CDs using phase solubility studies, Isothermal Titration Calorimetry, Nuclear Magnetic Resonance spectroscopy and molecular modeling. Solid CD/NO inclusion complex was prepared and characterized for encapsulation efficiency and loading capacity using UV-Visible. Thermal properties were investigated by thermogravimetric-differential thermal analysis and release studies were performed using multiple headspace extraction. Formation constants (K f ) proved the formation of stable inclusion complexes. NO aqueous solubility, photo- and thermal stability were enhanced and the release could be insured from solid complex in aqueous solution. This suggests that CDs are promising carrier to improve NO properties and, consequently, to enlarge its use in foods, cosmetics, pharmaceuticals and agrochemicals preparations. Copyright © 2016 Elsevier Ltd. All rights reserved.

Solubility of Plutonium (IV) Oxalate During Americium/Curium Pretreatment

International Nuclear Information System (INIS)

Rudisill, T.S.

1999-01-01

Approximately 15,000 L of solution containing isotopes of americium and curium (Am/Cm) will undergo stabilization by vitrification at the Savannah River Site (SRS). Prior to vitrification, an in-tank pretreatment will be used to remove metal impurities from the solution using an oxalate precipitation process. Material balance calculations for this process, based on solubility data in pure nitric acid, predict approximately 80 percent of the plutonium in the solution will be lost to waste. Due to the uncertainty associated with the plutonium losses during processing, solubility experiments were performed to measure the recovery of plutonium during pretreatment and a subsequent precipitation process to prepare a slurry feed for a batch melter. A good estimate of the plutonium content of the glass is required for planning the shipment of the vitrified Am/Cm product to Oak Ridge National Laboratory (ORNL).The plutonium solubility in the oxalate precipitation supernate during pretreatment was 10 mg/mL at 35 degrees C. In two subsequent washes with a 0.25M oxalic acid/0.5M nitric acid solution, the solubility dropped to less than 5 mg/mL. During the precipitation and washing steps, lanthanide fission products in the solution were mostly insoluble. Uranium, and alkali, alkaline earth, and transition metal impurities were soluble as expected. An elemental material balance for plutonium showed that greater than 94 percent of the plutonium was recovered in the dissolved precipitate. The recovery of the lanthanide elements was generally 94 percent or higher except for the more soluble lanthanum. The recovery of soluble metal impurities from the precipitate slurry ranged from 15 to 22 percent. Theoretically, 16 percent of the soluble oxalates should have been present in the dissolved slurry based on the dilution effects and volumes of supernate and wash solutions removed. A trace level material balance showed greater than 97 percent recovery of americium-241 (from the beta dec

Corrosion and solubility in a TSP-buffered chemical environment following a loss of coolant accident: Part 1 – Aluminum

Energy Technology Data Exchange (ETDEWEB)

Howe, Kerry J., E-mail: howe@unm.edu [University of New Mexico, 210 University Blvd., Albuquerque, NM 87131 (United States); Mitchell, Lana, E-mail: lmitchell@alionscience.com [University of New Mexico, 210 University Blvd., Albuquerque, NM 87131 (United States); Kim, Seung-Jun, E-mail: skim@lanl.gov [University of New Mexico, 210 University Blvd., Albuquerque, NM 87131 (United States); Blandford, Edward D., E-mail: edb@unm.edu [University of New Mexico, 210 University Blvd., Albuquerque, NM 87131 (United States); Kee, Ernest J., E-mail: erniekee@gmail.com [South Texas Project Nuclear Operating Company, P.O. Box 270, Wadsworth, TX 77483 (United States)

2015-10-15

Highlights: • Trisodium phosphate (TSP) causes aluminum corrosion to cease after 24 h of exposure. • Chloride, iron, and copper have a minimal effect on the rate of aluminum corrosion when TSP is present. • Zinc can reduce the rate of aluminum corrosion when TSP is present. • Aluminum occasionally precipitates at concentrations lower than the calculated solubility for Al(OH){sub 3}. • Corrosion and solubility equations can be used to calculate the solids generated during a LOCA. - Abstract: Bench experiments were conducted to investigate the effect of the presence of trisodium phosphate (TSP) on the corrosion and release of aluminum from metallic aluminum surfaces under conditions representative of the containment pool following a postulated loss of coolant accident at a nuclear power generating facility. The experiments showed that TSP is capable of passivating the aluminum surface and preventing continued corrosion after about 24 h at the conditions tested. A correlation that describes the rate of corrosion including the passivation effect was developed from the bench experiments and validated with a separate set of experiments from a different test system. The saturation concentration of aluminum was shown to be well described by the solubility of amorphous aluminum hydroxide for the majority of cases, but instances have been observed when aluminum precipitates at concentrations lower than the calculated aluminum hydroxide solubility. Based on the experimental data and previous literature, an equation was developed to calculate the saturation concentration of aluminum as a function of pH and temperature under conditions representative of a loss of coolant accident (LOCA) in a TSP-buffered pressurized water reactor (PWR) containment. The corrosion equation and precipitation equation can be used in concert with each other to calculate the quantity of solids that would form as a function of time during a LOCA if the temperature and pH profiles were known.

Corrosion and solubility in a TSP-buffered chemical environment following a loss of coolant accident: Part 1 – Aluminum

International Nuclear Information System (INIS)

Howe, Kerry J.; Mitchell, Lana; Kim, Seung-Jun; Blandford, Edward D.; Kee, Ernest J.

2015-01-01

Highlights: • Trisodium phosphate (TSP) causes aluminum corrosion to cease after 24 h of exposure. • Chloride, iron, and copper have a minimal effect on the rate of aluminum corrosion when TSP is present. • Zinc can reduce the rate of aluminum corrosion when TSP is present. • Aluminum occasionally precipitates at concentrations lower than the calculated solubility for Al(OH) 3 . • Corrosion and solubility equations can be used to calculate the solids generated during a LOCA. - Abstract: Bench experiments were conducted to investigate the effect of the presence of trisodium phosphate (TSP) on the corrosion and release of aluminum from metallic aluminum surfaces under conditions representative of the containment pool following a postulated loss of coolant accident at a nuclear power generating facility. The experiments showed that TSP is capable of passivating the aluminum surface and preventing continued corrosion after about 24 h at the conditions tested. A correlation that describes the rate of corrosion including the passivation effect was developed from the bench experiments and validated with a separate set of experiments from a different test system. The saturation concentration of aluminum was shown to be well described by the solubility of amorphous aluminum hydroxide for the majority of cases, but instances have been observed when aluminum precipitates at concentrations lower than the calculated aluminum hydroxide solubility. Based on the experimental data and previous literature, an equation was developed to calculate the saturation concentration of aluminum as a function of pH and temperature under conditions representative of a loss of coolant accident (LOCA) in a TSP-buffered pressurized water reactor (PWR) containment. The corrosion equation and precipitation equation can be used in concert with each other to calculate the quantity of solids that would form as a function of time during a LOCA if the temperature and pH profiles were known

Steel corrosion products solubility under conditions simulating various water chemistry parameters in power plants

International Nuclear Information System (INIS)

Slobodov, A.A.; Kritskij, V.G.; Zarembo, V.I.; Puchkov, L.V.

1988-01-01

To simulate construction material corrosion product mass transfer model in power plant circuits calculation of iron oxide and hydroxide solubility, depending on water chemistry parameters: temperature, pH-value, content of dissolved in water hydrogen and oxygen, is carried out

Solubility and thermodynamic function of vanillin in ten different environmentally benign solvents.

Science.gov (United States)

Shakeel, Faiyaz; Haq, Nazrul; Siddiqui, Nasir A

2015-08-01

The solubility of vanillin in ten different environmentally benign solvents namely water, ethanol, ethylene glycol (EG), ethyl acetate (EA), isopropanol (IPA), propylene glycol (PG), polyethylene glycol-400 (PEG-400), Transcutol, butanol-1 and butanol-2 was measured and correlated at T=(298-318)K. The resulting experimental data were correlated with the modified Apelblat and Van't Hoff models. Both the models showed good correlation of experimental solubility data with calculated ones with root mean square deviations in the range of (0.08-1.55)%. The mole fraction solubility of vanillin was observed highest in PEG-400 (4.29 × 10(-1) at 298 K) followed by Transcutol, EA, butanol-2, ethanol, EG, PG, IPA, butanol-1 and water from T=(298-318)K. The results of thermodynamic function in terms of dissolution enthalpy, Gibbs energy and dissolution entropy showed endothermic, spontaneous and entropy-driven dissolution of vanillin in all environmentally benign solvents. Copyright © 2015 Elsevier Ltd. All rights reserved.

Phase solubility, 1H NMR and molecular modelling studies of bupivacaine hydrochloride complexation with different cyclodextrin derivates

Science.gov (United States)

Jug, Mario; Mennini, Natascia; Melani, Fabrizio; Maestrelli, Francesca; Mura, Paola

2010-11-01

A novel method, which simultaneously exploits experimental (NMR) and theoretically calculated data obtained by a molecular modelling technique, was proposed, to obtain deeper insight into inclusion geometry and possible stereoselective binding of bupivacaine hydrochloride with selected cyclodextrin derivatives. Sulphobuthylether-β-cyclodextrin and water soluble polymeric β-cyclodextrin demonstrated to be the best complexing agents for the drug, resulting in formation of the most stable inclusion complexes with the highest increase in aqueous drug solubility. The drug-carrier binding modes with these cyclodextrins and phenomena which may be directly related to the higher stability and better aqueous solubility of complexes formed were discussed in details.

Determination and modeling for the solubility of Na_2MoO_4·2H_2O in the (Na"+ + MoO_4"2"− + SO_4"2"−) system

International Nuclear Information System (INIS)

Ning, Pengge; Xu, Weifeng; Cao, Hongbin; Lin, Xiao; Xu, Hongbin

2016-01-01

Highlights: • The solubility of Na_2MoO_4·2H_2O in Na"+ + MoO_4"2"− + SO_4"2"− system was performed. • The new model was established via regressing the published and the determined data. • The Pitzer parameter and the solubility product constant of the salts in solution were calculated. • The model was applied to estimate the solubility of the sodium molybdate in various conditions. - Abstract: The solubility of Na_2MoO_4·2H_2O in (Na"+ + MoO_4"2"− + SO_4"2"−) system was carried out using a dynamic method within the temperature range from 293.15 K to 343.15 K. The new model was established via regression of the published and the determined values to predict the solubility. From the results, the solubility of sodium molybdate increases with the temperature increase, however, it decreases with the increasing concentration of sodium sulfate. The Pitzer parameters and the solubility product constant of sodium sulfate and sodium molybdate in aqueous solution were obtained using the literature data. The solubilities of the sodium molybdate in the sodium sulfate solution as well as the thermodynamic parameters were calculated based on the experimental values obtained. The new model was also applied to estimate the solubility of the sodium molybdate under various conditions. The calculated values agree well with the experiment results.

Students’ misconceptions on solubility equilibrium

Science.gov (United States)

Setiowati, H.; Utomo, S. B.; Ashadi

2018-05-01

This study investigated the students’ misconceptions of the solubility equilibrium. The participants of the study consisted of 164 students who were in the science class of second year high school. Instrument used is two-tier diagnostic test consisting of 15 items. Responses were marked and coded into four categories: understanding, misconception, understand little without misconception, and not understanding. Semi-structured interviews were carried out with 45 students according to their written responses which reflected different perspectives, to obtain a more elaborated source of data. Data collected from multiple methods were analyzed qualitatively and quantitatively. Based on the data analysis showed that the students misconceptions in all areas in solubility equilibrium. They had more misconceptions such as in the relation of solubility and solubility product, common-ion effect and pH in solubility, and precipitation concept.

SOLUBILITY OF IRON IN METALLIC HYDROGEN AND STABILITY OF DENSE CORES IN GIANT PLANETS

International Nuclear Information System (INIS)

Wahl, Sean M.; Wilson, Hugh F.; Militzer, Burkhard

2013-01-01

The formation of the giant planets in our solar system, and likely a majority of giant exoplanets, is most commonly explained by the accretion of nebular hydrogen and helium onto a large core of terrestrial-like composition. The fate of this core has important consequences for the evolution of the interior structure of the planet. It has recently been shown that H 2 O, MgO, and SiO 2 dissolve in liquid metallic hydrogen at high temperature and pressure. In this study, we perform ab initio calculations to study the solubility of an innermost metallic core. We find dissolution of iron to be strongly favored above 2000 K over the entire pressure range (0.4-4 TPa) considered. We compare with and summarize the results for solubilities on other probable core constituents. The calculations imply that giant planet cores are in thermodynamic disequilibrium with surrounding layers, promoting erosion and redistribution of heavy elements. Differences in solubility behavior between iron and rock may influence evolution of interiors, particularly for Saturn-mass planets. Understanding the distribution of iron and other heavy elements in gas giants may be relevant in understanding mass-radius relationships, as well as deviations in transport properties from pure hydrogen-helium mixtures

The analytic method for calculating the control rod worth

International Nuclear Information System (INIS)

Kim, Han Gon; Lee, Byeong Ho; Chang, Soon Heung

1989-01-01

We calculated the control rod worth in this paper. To avoid complexity, we did not consider burnable poisons and soluble boron. The system was localized within one assembly. The control rod was treated as not an absorber but an another boundary. Thus all of the group constants were unchanged before and after control rod insertion. And we discussed the method for calculation of the reactivity of the whole core

Solubility of disodium cytidine 5′-monophosphate in different binary mixtures from 288.15 K to 313.15 K

Energy Technology Data Exchange (ETDEWEB)

Yu, Jin [College of Biotechnology and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing (China); National Engineering Technique Research Center for Biotechnology, Nanjing (China); Ma, Tianle; Li, An [National Engineering Technique Research Center for Biotechnology, Nanjing (China); State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing (China); Chen, Xiaochun; Chen, Yong; Xie, Jingjing [College of Biotechnology and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing (China); National Engineering Technique Research Center for Biotechnology, Nanjing (China); Wu, Jinglan, E-mail: yinghanjie@njut.edu.cn [College of Biotechnology and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing (China); National Engineering Technique Research Center for Biotechnology, Nanjing (China); Ying, Hanjie [College of Biotechnology and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing (China); National Engineering Technique Research Center for Biotechnology, Nanjing (China); State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing (China)

2013-08-10

Highlights: • Solubility of 5′-CMPNa{sub 2} in different systems was measured the first time. • Experimental data were correlated by CNIBS/Redlich–Kister model and Apelblat model. • Good agreement has been observed between the calculated and the experimental data. • Enthalpy and entropy were calculated by the van’t Hoff equation and Gibbs equation. - Abstract: The solubility of disodium cytidine 5′-monophosphate (5′-CMPNa{sub 2}) in methanol + water and ethanol + water binary mixtures was measured experimentally at the temperatures ranging from 288.15 to 313.15 K. The results showed that the solubility of 5′-CMPNa{sub 2} increased with the increasing of temperature and the mole fraction of water in different binary mixtures. The (CNIBS)/Redlich–Kister model and the semi-empirical Apelblat model were applied for the prediction of the experimental data. Both models could give satisfactory simulation results. In addition, the thermodynamic properties of the dissolution process such as Gibbs energy, enthalpy, and entropy were calculated using the van’t Hoff equation and the Gibbs equation. The results indicated that the dissolution process was endothermic.

Evaluation of Compressive Strength and Sorption/Solubility of Four Luting Cements

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Tavangar MS

2017-06-01

Full Text Available Abstract: Statement of Problem: Compressive strength (CS and sorption/solubility of the luting cements are two associated factors. Searching a correlation between sorption/solubility and compressive strength of various luting cements is required. Objectives: To measure the water sorption/solubility, and compressive strength of three resin-based and one conventional glass ionomer (CGI luting cement after 1 and 24 h of immersion in distilled water and to determine if there is any correlation between those properties found. Materials and Methods: Four luting cements were investigated. For each material, 10 disc shaped specimens were prepared for measuring the sorption/solubility. The specimens were cured according to the manufacturer’s instructions, and the sorption/solubility were measured in accordance with the ISO 4049’s. For testing the compression strength, for each material 16 cylindrical specimens were prepared by insertion of cements into a stainless steel split mould. The specimens were cured, divided into groups of 8, and then stored in distilled water at (37 ± 1°C for 1 and 24 h. The test was performed using the universal testing machine, the maximum load was recorded and CS was calculated. The data were analysed using SPSS software version 18. One-way ANOVA, post-hoc Tukey’s test and Pearson’s correlation coefficient were performed. Results: G-CEM had the highest mean CS (153.60± 25.15 and CGI luting had the lowest CS (21.36±5.37 (p 0.05. The lowest mean sorption/solubility value was for RelyXTM U200 and Panavia F, and the highest for CGI luting (all p < 0.001. Conclusions: The compressive strength of all cements did not necessarily increase after 24 h and varied depending on the materials. There was a strong reverse correlation between sorption and CS values after both 1 and 24 h immersion. It may be practical for clinician to use those cements with the less sorption / solubility and more stable compression strength over

Acid-base equilibria and solubility of loratadine and desloratadine in water and micellar media.

Science.gov (United States)

Popović, Gordana; Cakar, Mira; Agbaba, Danica

2009-01-15

Acid-base equilibria in homogeneous and heterogeneous systems of two antihistaminics, loratadine and desloratadine were studied spectrophotometrically in Britton-Robinson's buffer at 25 degrees C. Acidity constant of loratadine was found to be pK(a) 5.25 and those of desloratadine pK(a1) 4.41 and pK(a2) 9.97. The values of intrinsic solubilities of loratadine and desloratadine were 8.65x10(-6) M and 3.82x10(-4) M, respectively. Based on the pK(a) values and intrinsic solubilities, solubility curves of these two drugs as a function of pH were calculated. The effects of anionic, cationic and non-ionic surfactants applied in the concentration exceeding critical micelle concentration (cmc) on acid-base properties of loratadine and desloratadine, as well as on intrinsic solubility of loratadine were also examined. The results revealed a shift of pK(a) values in micellar media comparing to the values obtained in water. These shifts (DeltapK(a)) ranged from -2.24 to +1.24.

Hafnium in peralkaline and peraluminous boro-aluminosilicate glass, and glass subcomponents: a solubility study

International Nuclear Information System (INIS)

Davis, Linda L.; Darab, John G.; Qian, Maoxu; Zhao, Donggao; Palenik, Christopher S.; Li, Hong; Strachan, Denis M.; Li, Liyu

2003-01-01

A relationship between the solubility of hafnia (HfO2) and the host glass composition was explored by determining the solubility limits of HfO2 in peralkaline and peraluminous borosilicate glasses in the system SiO2-Al2O3-B2O3-Na2O, and in glasses in the system SiO2-Na2O-Al2O3 in air at 1450 C. The only Hf-bearing phase to crystallize in the peralkaline borosilicate melts is hafnia, while in the boron-free melts sodium-hafnium silicates crystallize. All peraluminous borosilicate melts crystallize hafnia, but the slightly peraluminous glasses also have sector-zoned hafnia crystals that contain Al and Si. The more peraluminous borosilicate glasses also crystallize a B-containing mullite. The general morphology of the hafnia crystals changes as peralkalinity (Na2O/(Na2O+Al2O3)) decreases, as expected in melts with increasing viscosity. In all of the glasses with Na2O > Al2O3, the solubility of hafnia is linearly and positively correlated with Na2O/(Na2O + Al2O3) or Na2O - Al2O3 (excess sodium), despite the presence of 5 to 16 mol% B2O3. The solubility of hafnia is higher in the sodium-aluminum borosilicate glasses than in the sodium-aluminosilicate glasses, suggesting that the boron is enhancing the effect that excess sodium has on the incorporation of Hf into the glass structure. The results of this solubility study are compared to other studies of high-valence cation solubility in B-free silicate melts. From this, for peralkaline B-bearing glasses, it is shown that, although the solubility limits are higher, the solution behavior of hafnia is the same as in B-free silicate melts previously studied. By comparison, also, it is shown that in peraluminous melts, there must be a different solution mechanism for hafnia: different than for peralkaline sodium-aluminum borosilicate glasses and different than for B-free silicate melts studied by others

The PHREEQE Geochemical equilibrium code data base and calculations

International Nuclear Information System (INIS)

Andersoon, K.

1987-01-01

Compilation of a thermodynamic data base for actinides and fission products for use with PHREEQE has begun and a preliminary set of actinide data has been tested for the PHREEQE code in a version run on an IBM XT computer. The work until now has shown that the PHREEQE code mostly gives satisfying results for specification of actinides in natural water environment. For U and Np under oxidizing conditions, however, the code has difficulties to converge with pH and Eh conserved when a solubility limit is applied. For further calculations of actinide and fission product specification and solubility in a waste repository and in the surrounding geosphere, more data are needed. It is necessary to evaluate the influence of the large uncertainties of some data. A quality assurance and a check on the consistency of the data base is also needed. Further work with data bases should include: an extension to fission products, an extension to engineering materials, an extension to other ligands than hydroxide and carbonate, inclusion of more mineral phases, inclusion of enthalpy data, a control of primary references in order to decide if values from different compilations are taken from the same primary reference and contacts and discussions with other groups, working with actinide data bases, e.g. at the OECD/NEA and at the IAEA. (author)

Extended solid solubility of a Co–Cr system by mechanical alloying

International Nuclear Information System (INIS)

Betancourt-Cantera, J.A.; Sánchez-De Jesús, F.; Torres-Villaseñor, G.; Bolarín-Miró, A.M.; Cortés-Escobedo, C.A.

2012-01-01

Highlights: ► Solubility of the Co–Cr system is modified by means of Mechanical Alloying (MA). ► MA induces the formation of new solid solutions of Co–Cr system in non-equilibrium. ► MA promote the formation of metastable Co–Cr phases with greater solubility. - Abstract: Mechanical alloying, MA, has been successfully used to extend the limits of solid solubility in many commercially important metallic systems. The aim of this work is to demonstrate that MA modifies the solid solubility of the Co–Cr system. Co and Cr elemental powders were used as precursors and mixed in an adequate weight ratio to obtain Co 100−x Cr x (0 ≤ x ≤ 100, Δx = 10) to study the effect of mechanical processing in the solubility of the Co–Cr system. Processing was carried out at room temperature in a shaker mixer mill using vials and balls of hardened steel as milling media with a ball:powder weight ratio of 10:1. Crystalline structure characterization of the milled powders was conducted using X-ray diffraction, and phase transformations as a function of composition were analyzed. Thermal analysis confirmed structural changes occurred in the mechanically alloyed powders. The evolution of the phase transformations with composition is reported for each composition. The results showed that after high energy ball milling for 7 h, the solid solubility between Co and Cr could be evidently extended, despite the low solid solubility at the equilibrium conditions of this system. Additionally, the micrographs of the milled powders showed that increasing composition of chromium changes the shape and size of the particles while simultaneously reducing their agglomeration; this effect is possibly attributed to the brittleness of elemental chrome.

Extended solid solubility of a Co-Cr system by mechanical alloying

Energy Technology Data Exchange (ETDEWEB)

Betancourt-Cantera, J.A. [Area Academica de Ciencias de la Tierra y Materiales, UAEH Carr. Pachuca-Tulancingo Km. 4.5, Pachuca, Hidalgo 42184 (Mexico); Sanchez-De Jesus, F., E-mail: fsanchez@uaeh.edu.mx [Area Academica de Ciencias de la Tierra y Materiales, UAEH Carr. Pachuca-Tulancingo Km. 4.5, Pachuca, Hidalgo 42184 (Mexico); Torres-Villasenor, G. [Instituto de Investigaciones en Materiales-UNAM, Apdo. Postal 70-360, 04510 Mexico, DF (Mexico); Bolarin-Miro, A.M. [Area Academica de Ciencias de la Tierra y Materiales, UAEH Carr. Pachuca-Tulancingo Km. 4.5, Pachuca, Hidalgo 42184 (Mexico); Cortes-Escobedo, C.A. [Centro de Investigacion e Innovacion Tecnologica del IPN Cda. CECATI S/N, Col. Sta. Catarina, Azcapotzalco, 02250 Mexico, DF (Mexico)

2012-07-15

Highlights: Black-Right-Pointing-Pointer Solubility of the Co-Cr system is modified by means of Mechanical Alloying (MA). Black-Right-Pointing-Pointer MA induces the formation of new solid solutions of Co-Cr system in non-equilibrium. Black-Right-Pointing-Pointer MA promote the formation of metastable Co-Cr phases with greater solubility. - Abstract: Mechanical alloying, MA, has been successfully used to extend the limits of solid solubility in many commercially important metallic systems. The aim of this work is to demonstrate that MA modifies the solid solubility of the Co-Cr system. Co and Cr elemental powders were used as precursors and mixed in an adequate weight ratio to obtain Co{sub 100-x}Cr{sub x} (0 {<=} x {<=} 100, {Delta}x = 10) to study the effect of mechanical processing in the solubility of the Co-Cr system. Processing was carried out at room temperature in a shaker mixer mill using vials and balls of hardened steel as milling media with a ball:powder weight ratio of 10:1. Crystalline structure characterization of the milled powders was conducted using X-ray diffraction, and phase transformations as a function of composition were analyzed. Thermal analysis confirmed structural changes occurred in the mechanically alloyed powders. The evolution of the phase transformations with composition is reported for each composition. The results showed that after high energy ball milling for 7 h, the solid solubility between Co and Cr could be evidently extended, despite the low solid solubility at the equilibrium conditions of this system. Additionally, the micrographs of the milled powders showed that increasing composition of chromium changes the shape and size of the particles while simultaneously reducing their agglomeration; this effect is possibly attributed to the brittleness of elemental chrome.

The water-soluble fraction of potentially toxic elements in contaminated soils: relationships between ecotoxicity, solubility and geochemical reactivity.

Science.gov (United States)

Rocha, L; Rodrigues, S M; Lopes, I; Soares, A M V M; Duarte, A C; Pereira, E

2011-09-01

To better understand the impacts posed by soil contamination to aquatic ecosystems it is crucial to characterise the links between ecotoxicity, chemical availability and geochemical reactivity of potentially toxic elements (PTE's) in soils. We evaluated the adverse effects of water extracts obtained from soils contaminated by chemical industry and mining, using a test battery including organisms from different trophic levels (bacteria, algae and daphnids). These tests provided a quick assessment of the ecotoxicity of soils with respect to possible adverse effects on aquatic organisms although the ecotoxicological responses could be related to the solubility of PTE's only to a limited extent. The analysis of results of bioassays together with the chemical characterisation of water extracts provided additional relevant insight into the role of conductivity, pH, Al, Fe, and Mn of soil extracts on toxicity to organisms. Furthermore, an important conclusion of this study was that the toxicity of extracts to the aquatic organisms could also be related to the soil properties (pH, Org C and Fe(ox)) and to the reactivity of PTE's in soils which in fact control the soluble fraction of the contaminants. The combined assessment of ecotoxicity in water fractions, solubility and geochemical reactivity of PTE's in soils provided a more comprehensive understanding of the bioavailability of inorganic contaminants than ecotoxicological or chemical studies alone and can therefore be most useful for environmental risks assessment of contaminated soils. Copyright © 2011 Elsevier Ltd. All rights reserved.

(Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations.

Science.gov (United States)

Lapauw, Thomas; Tytko, Darius; Vanmeensel, Kim; Huang, Shuigen; Choi, Pyuck-Pa; Raabe, Dierk; Caspi, El'ad N; Ozeri, Offir; To Baben, Moritz; Schneider, Jochen M; Lambrinou, Konstantina; Vleugels, Jozef

2016-06-06

The solubility of zirconium (Zr) in the Nb4AlC3 host lattice was investigated by combining the experimental synthesis of (Nbx, Zr1-x)4AlC3 solid solutions with density functional theory calculations. High-purity solid solutions were prepared by reactive hot pressing of NbH0.89, ZrH2, Al, and C starting powder mixtures. The crystal structure of the produced solid solutions was determined using X-ray and neutron diffraction. The limited Zr solubility (maximum of 18.5% of the Nb content in the host lattice) in Nb4AlC3 observed experimentally is consistent with the calculated minimum in the energy of mixing. The lattice parameters and microstructure were evaluated over the entire solubility range, while the chemical composition of (Nb0.85, Zr0.15)4AlC3 was mapped using atom probe tomography. The hardness, Young's modulus, and fracture toughness at room temperature as well as the high-temperature flexural strength and E-modulus of (Nb0.85, Zr0.15)4AlC3 were investigated and compared to those of pure Nb4AlC3. Quite remarkably, an appreciable increase in fracture toughness was observed from 6.6 ± 0.1 MPa/m(1/2) for pure Nb4AlC3 to 10.1 ± 0.3 MPa/m(1/2) for the (Nb0.85, Zr0.15)4AlC3 solid solution.

DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

CSIR Research Space (South Africa)

Wahab, OO

2018-01-01

Full Text Available Aqueous solubility and reactivity of four azo dyes were investigated by DMol3/COSMO-RS calculation to examine the effects of global orbital cut-off and COSMO segment variation on the accuracies of theoretical solubility and reactivity. The studied...

Measurement and correlation of antifungal drugs solubility in pure supercritical CO{sub 2} using semiempirical models

Energy Technology Data Exchange (ETDEWEB)

Yamini, Yadollah, E-mail: yyamini@modares.ac.ir [Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, P.O. Box 14115-175, Tehran (Iran, Islamic Republic of); Moradi, Morteza [Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, P.O. Box 14115-175, Tehran (Iran, Islamic Republic of)

2011-07-15

Highlights: > Ketoconazole (KZ) and clotrimazole (CZ) are two antifungal drugs. > The solubilities of KZ and CZ were measured in supercritical CO{sub 2}. > The experimental results were correlated using five density based models. > The heats' of drug-CO{sub 2} solvation and drug vaporization were estimated. - Abstract: In the present study the solubilities of two antifungal drugs of ketoconazole and clotrimazole in supercritical carbon dioxide were measured using a simple static method. The experimental data were measured at (308 to 348) K, over the pressure range of (12.2 to 35.5) MPa. The mole fraction solubilities ranged from 0.2 . 10{sup -6} to 17.45 . 10{sup -5}. In this study five density based models were used to calculate the solubility of drugs in supercritical carbon dioxide. The density based models are Chrastil, modified Chrastil, Bartle, modified Bartle and Mendez-Santiago and Teja (M-T). Interaction parameters for the studied models were obtained and the percentage of average absolute relative deviation (AARD%) in each calculation was displayed. The correlation results showed good agreement with the experimental data. A comparison among the five models revealed that the Bartle and its modified models gave much better correlations of the solubility data with an average absolute relative deviation (AARD%) ranging from 4.8% to 6.2% and from 4.5% to 6.3% for ketoconazole and clotrimazole, respectively. Using the correlation results, the heat of drug-CO{sub 2} solvation and that of drug vaporization was separately approximated in the range of (-22.1 to -26.4 and 88.3 to 125.9) kJ . mol{sup -1}.

Efficient singlet exciton fission in pentacene prepared from a soluble precursor

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Maxim Tabachnyk

2016-11-01

Full Text Available Carrier multiplication using singlet exciton fission (SF to generate a pair of spin-triplet excitons from a single optical excitation has been highlighted as a promising approach to boost the photocurrent in photovoltaics (PVs thereby allowing PV operation beyond the Shockley-Queisser limit. The applicability of many efficient fission materials, however, is limited due to their poor solubility. For instance, while acene-based organics such as pentacene (Pc show high SF yields (up to200%, the plain acene backbone renders the organic molecule insoluble in common organic solvents. Previous approaches adding solubilizing side groups such as bis(tri-iso-propylsilylethynyl to the Pc core resulted in low vertical carrier mobilities due to reduction of the transfer integrals via steric hindrance, which prevented high efficiencies in PVs. Here we show how to achieve good solubility while retaining the advantages of molecular Pc by using a soluble precursor route. The precursor fully converts into molecular Pc through thermal removal of the solubilizing side groups upon annealing above 150 °C in the solid state. The annealed precursor shows small differences in the crystallinity compared to evaporated thin films of Pc, indicating that the Pc adopts the bulk rather than surface polytype. Furthermore, we identify identical SF properties such as sub-100 fs fission time and equally long triplet lifetimes in both samples.

Comparison of water sorption and solubility of Acropars and Meliodent heat cure acrylic resins

Directory of Open Access Journals (Sweden)

Golbidi F

2006-06-01

Full Text Available Background and Aim: Water sorption and solubility are important properties of acrylic resins. Denture base acrylic resins have low solubility. This solubility results from the leaching out of unreacted monomer and water soluble additives into the oral fluids. The solubility of denture bases can cause oral soft tissue reactions. In addition, water absorbed into this material acts as a plasticizer and decreases the mechanical properties such as hardness, transverse strength, fatigue limit and also can change the color and dimensional stability. The aim of this study was to compare the water sorption and solubility of Acropars and Meliodent heat cure acrylic resins. Materials and Methods: This experimental study was performed on the basis of ADA specification No.12 and ISO No.1567 and standards NO: 2571 of Institute of Standards & Industrial Research of Iran. Six disc form samples of each acrylic resin were prepared, with the dimension of 50×0.5 mm. After desiccating, the samples were kept in an oven for 24 hours and weighed. Then they were immersed in water, kept in oven for 7 days and weighed again. After this phase, the samples were carried to a dessicator, for 24 hours and kept in an oven for drying and were weighed for the third time. Data were analyzed with Mann Whitney and one sample t-test. P<0.05 was considered as the limit of significance. Results: Water sorption mean values were 30.5±0.1 µg/mm3 or 0.76±0.01 mg/cm2 for Meliodent samples and 30.7±0.87 µg/mm3 or 0.77±0.009 mg/cm2 for Acropars samples. No significant difference was observed in water sorption of these two materials (P=0.9. Meliodent acrylic resin showed lower solubility (1.7±0.097 µg/mm3 or 0.042±0.001 mg/cm2 than Acropars acrylic resin (2.5±0.13 µg/mm3 or 0.062±0.001 mg/cm2 (P=0.002. Conclusion: Acropars heat cure acrylic resin matched well with the requirements of the international standards for water sorption, but its solubility was not favorable. This problem

Protein solubility and folding enhancement by interaction with RNA.

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Seong Il Choi

Full Text Available While basic mechanisms of several major molecular chaperones are well understood, this machinery has been known to be involved in folding of only limited number of proteins inside the cells. Here, we report a chaperone type of protein folding facilitated by interaction with RNA. When an RNA-binding module is placed at the N-terminus of aggregation-prone target proteins, this module, upon binding with RNA, further promotes the solubility of passenger proteins, potentially leading to enhancement of proper protein folding. Studies on in vitro refolding in the presence of RNA, coexpression of RNA molecules in vivo and the mutants with impaired RNA binding ability suggests that RNA can exert chaperoning effect on their bound proteins. The results suggest that RNA binding could affect the overall kinetic network of protein folding pathway in favor of productive folding over off-pathway aggregation. In addition, the RNA binding-mediated solubility enhancement is extremely robust for increasing soluble yield of passenger proteins and could be usefully implemented for high-throughput protein expression for functional and structural genomic research initiatives. The RNA-mediated chaperone type presented here would give new insights into de novo folding in vivo.

Diffusion and solubility of Au implanted into the AZ1350 photoresist

International Nuclear Information System (INIS)

Soares, M.R.F.; Kaschny, J.R.A.; Santos, J.H.R. dos; Amaral, L.; Behar, M.; Fink, D.

2000-01-01

In the present paper we report diffusion and solubility results for Au into the photoresist AZ1350. Au was implanted into AZ1350 films at very low energy (E=20 keV) and fluences (PHI=10 12 and 5x10 12 Au/cm 2 ). In this way the radiation damage introduced by the implantation process was minimized and cluster formation was avoided. Annealing was performed in the 150-300 deg. C temperature range and the as implanted and thermal treated samples were analyzed using the Rutherford backscattering (RBS) technique. For the lowest implantation fluence the results have shown a regular atomic diffusion process characterized by an activation energy of E a =640 meV. Instead, for PHI=5x10 12 Au/cm 2 the diffusional mechanism has revealed the effects of the radiation damage. In addition solubility measurements indicate that the solubility limit at 250 deg. C is of the order 0.3 at.%

HOME Income Limits

Data.gov (United States)

Department of Housing and Urban Development — HOME Income Limits are calculated using the same methodology that HUD uses for calculating the income limits for the Section 8 program. These limits are based on HUD...

On the americium oxalate solubility

International Nuclear Information System (INIS)

Zakolupin, S.A.; Korablin, Eh.V.

1977-01-01

The americium oxalate solubility at different nitric (0.0-1 M) and oxalic (0.0-0.4 M) acid concentrations was investigated in the temperature range from 14 to 60 deg C. The dependence of americium oxalate solubility on the oxalic acid concentration was determined. Increasing oxalic acid concentration was found to reduce the americium oxalate solubility. The dependence of americium oxalate solubility on the oxalic acid concentration was noted to be a minimum at low acidity (0.1-0.3 M nitric acid). This is most likely due to Am(C 2 O 4 ) + , Am(C 2 O 4 ) 2 - and Am(C 2 O 4 ) 3 3- complex ion formation which have different unstability constants. On the basis of the data obtained, a preliminary estimate was carried out for the product of americium oxalate solubility in nitric acid medium (10 -29 -10 -31 ) and of the one in water (6.4x10 -20 )

On exceeding the solubility limit of Cr+3 dopants in SnO2 nanoparticles based dilute magnetic semiconductors

Science.gov (United States)

URS, Kusuma; Bhat, S. V.; Kamble, Vinayak

2018-04-01

The paper investigates the magnetic behavior of chromium doped SnO2 Dilute Magnetic Semiconductor (DMS) nanoparticles, through structural, spectroscopic, and magnetic studies. A non-equilibrium solution combustion method is adopted to synthesize 0-5 at. % Cr doped SnO2 nanoparticles. The detailed spectroscopic studies on the system using micro-Raman spectroscopy, x-ray photoelectron spectroscopy, and electron paramagnetic resonance spectroscopy along with the structural analysis confirm the presence of Cr in 3+ oxidation state, which substitutes at Sn4+ site in SnO6 octahedra of the rutile structure. This doping is found to enhance the defects in the system, i.e., oxygen vacancies. All the synthesized SnO2 nanoparticles (with or without dopants) are found to exhibit Room Temperature Ferromagnetism (RTFM). This occurrence of RTFM is attributed to the magnetic exchange interaction through F-centers of oxygen vacancies as well as dopant magnetic impurities and explained through the Bound Magnetic Polaron (BMP) model of DMS systems. Nonetheless, as the doping of Cr is further increased beyond 2%, the solubility limit is achieved. This antiferromagnetic exchange interaction from interstitial Cr dopants dominates over the BMP mechanism and, hence, leads to the decrease in the net magnetic moment drastically.

Preparation of water soluble chitosan by hydrolysis using hydrogen peroxide.

Science.gov (United States)

Xia, Zhenqiang; Wu, Shengjun; Chen, Jinhua

2013-08-01

Chitosan is not soluble in water, which limits its wide application particularly in the medicine and food industry. In the present study, water soluble chitosan (WSC) was prepared by hydrolyzing chitosan using hydrogen peroxide under the catalysis of phosphotungstic acid in homogeneous phase. Factors affecting hydrolysis were investigated and the optimal hydrolysis conditions were determined. The WSC structure was characterized by Fourier transform infrared spectroscopy. The resulting products were composed of chitooligosaccharides of DP 2-9. The WSC content of the product and the yield were 94.7% and 92.3% (w/w), respectively. The results indicate that WSC can be effectively prepared by hydrolysis of chitosan using hydrogen peroxide under the catalysis of phosphotungstic acid. Copyright © 2013 Elsevier B.V. All rights reserved.

Variational calculation of the limit cycle and its frequency in a two-neuron model with delay

International Nuclear Information System (INIS)

Brandt, Sebastian F.; Wessel, Ralf; Pelster, Axel

2006-01-01

We consider a model system of two coupled Hopfield neurons, which is described by delay differential equations taking into account the finite signal propagation and processing times. When the delay exceeds a critical value, a limit cycle emerges via a supercritical Hopf bifurcation. First, we calculate its frequency and trajectory perturbatively by applying the Poincare-Lindstedt method. Then, the perturbation series are resummed by means of the Shohat expansion in good agreement with numerical values. However, with increasing delay, the accuracy of the results from the Shohat expansion worsens. We thus apply variational perturbation theory (VPT) to the perturbation expansions to obtain more accurate results, which moreover hold even in the limit of large delays

Evaluating risk using bounding calculations and limited data; TOPICAL

International Nuclear Information System (INIS)

COWLEY, W.L.

1999-01-01

This paper describes a methodology for estimating the potential risk to workers and the public from igniting organic solvents in any of the 177 underground waste storage tanks at the Hanford Site in southeastern Washington state. The Hanford Site is one of the U.S. Department of Energy's former production facilities for nuclear materials. The tanks contain mixed radioactive wastes. Risk is measured by calculating toxicological and radiological accident consequences and frequencies and comparing the results to established regulatory guidelines. Available sample data is insufficient to adequately characterize the waste and solvent, so a model that maximizes releases from the tanks (bounding case) is used. Maximizing releases (and thus consequences) is a standard technique used in safety analysis to compensate for lack of information. The model predicts bounding values of fire duration, the time at which the fire extinguishes because of lack of oxygen, and a pressure history of a fire in a tank. The model output is used to calculate mass and volume release rates of material from the tanks. The mass and volume release rates permit calculation of radiological and toxicological consequences. The resulting consequence calculations demonstrate that risk from an organic solvent fire in the tanks is within regulatory guidelines

Solubility of methane in water and in a medium for the cultivation of methanotrophs bacteria

International Nuclear Information System (INIS)

Serra, Maria Celeste C.; Pessoa, F.L.P.; Palavra, A.M.F.

2006-01-01

Solubility of methane in water and in an aqueous growth medium for the cultivation of methanotrophs bacteria was determined over the temperature range 293.15 to 323.15 K and at atmospheric pressure. The measurements were carried out in a Ben-Naim/Baer type apparatus with a precision of about ±0.3%. The experimental results were determined using accurate thermodynamic relations. The mole fractions of the dissolved gas at the gas partial pressure of 101.325 kPa, the Henry coefficients at the water vapour pressure and the Ostwald coefficients at infinite dilution were obtained. A comparison between the solubility of methane in water and those observed in fermentation medium over the temperature range of 298.15 to 308.15 K has shown that this gas is about ±2.3% more soluble in water. The temperature dependence of the mole fractions of methane was also determined using the Clarke-Glew-Weiss equation and the thermodynamic quantities, Gibbs energy, enthalpy and entropy changes, associated with the dissolution process were calculated. Furthermore, the experimental Henry coefficients for methane in water are compared with those calculated by the scaled particle theory. The estimated Henry coefficients are about ±4% lower than the experimental ones

Calculation of radon concentration in water by toluene extraction method

Energy Technology Data Exchange (ETDEWEB)

Saito, Masaaki [Tokyo Metropolitan Isotope Research Center (Japan)

1997-02-01

Noguchi method and Horiuchi method have been used as the calculation method of radon concentration in water. Both methods have two problems in the original, that is, the concentration calculated is changed by the extraction temperature depend on the incorrect solubility data and the concentration calculated are smaller than the correct values, because the radon calculation equation does not true to the gas-liquid equilibrium theory. However, the two problems are solved by improving the radon equation. I presented the Noguchi-Saito equation and the constant B of Horiuchi-Saito equation. The calculating results by the improved method showed about 10% of error. (S.Y.)

Tritium diffusivity and solubility measurements in Z 5 NCTD 26-15 (A 286) austenitic stainless steel

International Nuclear Information System (INIS)

Broudeur, R.; Fidelle, J.P.; Devaux, J.; Rapin, M.

A method of calculation that allows the diffusion coefficient and solubility of a gas in a metal to be expressed by analysis of its entry kinetics during a metal charging test under given temperature and pressure is cited. This method is applied to tritium charging of Z 5 NCTD 26-15 (A 286) austenitic stainless steel. The special equipment necessary for such tests is described. The diffusion coefficient and solubility of tritium in this steel are determined in tests made between 350 and 450 0 C under a pressure of 10 bars. (U.S.)

The effects of disordered structure on the solubility and dissolution rates of some hydrophilic, sparingly soluble drugs.

Science.gov (United States)

Mosharraf, M; Sebhatu, T; Nyström, C

1999-01-15

The effects of experimental design on the apparent solubility of two sparingly soluble hydrophilic compounds (barium sulphate and calcium carbonate) were studied in this paper. The apparent solubility appeared to be primarily dependent on the amount of solute added to the solvent in each experiment, increasing with increased amounts. This effect seems to be due to the existence of a peripheral disordered layer. However physico-chemical methods used in the present study were not able to unambiguously verify the existence of any disorder in the solid state structure of the drugs. At higher proportions of solute to solvent, the solubility reached a plateau corresponding to the solubility of the disordered or amorphous molecular form of the material. Milling the powders caused the plateau to be reached at lower proportions of solute to solvent, since this further disordered the surface of the drug particles. It was also found that the apparent solubility of the drugs tested decreased after storage at high relative humidities. A model for describing the effects of a disordered surface layer of varying thickness and continuity on the solubility of a substance is presented. This model may be used as a method for detection of minute amount of disorder, where no other technique is capable of detecting the disordered structure. It is suggested that recrystallisation of the material occurs via slow solid-state transition at the surface of the drug particle; this would slowly reduce the apparent solubility of the substance at the plateau level to the thermodynamically stable value. A biphasic dissolution rate profile was obtained. The solubility of the disordered surface of the particles appeared to be the rate-determining factor during the initial dissolution phase, while the solubility of the crystalline core was the rate-determining factor during the final slower phase.

Novel electrosprayed nanospherules for enhanced aqueous solubility and oral bioavailability of poorly water-soluble fenofibrate.

Science.gov (United States)

Yousaf, Abid Mehmood; Mustapha, Omer; Kim, Dong Wuk; Kim, Dong Shik; Kim, Kyeong Soo; Jin, Sung Giu; Yong, Chul Soon; Youn, Yu Seok; Oh, Yu-Kyoung; Kim, Jong Oh; Choi, Han-Gon

2016-01-01

The purpose of the present research was to develop a novel electrosprayed nanospherule providing the most optimized aqueous solubility and oral bioavailability for poorly water-soluble fenofibrate. Numerous fenofibrate-loaded electrosprayed nanospherules were prepared with polyvinylpyrrolidone (PVP) and Labrafil(®) M 2125 as carriers using the electrospray technique, and the effect of the carriers on drug solubility and solvation was assessed. The solid state characterization of an optimized formulation was conducted by scanning electron microscopy, powder X-ray diffraction, differential scanning calorimetry, and Fourier transform infrared spectroscopic analyses. Oral bioavailability in rats was also evaluated for the formulation of an optimized nanospherule in comparison with free drug and a conventional fenofibrate-loaded solid dispersion. All of the electrosprayed nanospherule formulations had remarkably enhanced aqueous solubility and dissolution compared with free drug. Moreover, Labrafil M 2125, a surfactant, had a positive influence on the solubility and dissolution of the drug in the electrosprayed nanospherule. Increases were observed as the PVP/drug ratio increased to 4:1, but higher ratios gave no significant increases. In particular, an electrosprayed nanospherule composed of fenofibrate, PVP, and Labrafil M 2125 at the weight ratio of 1:4:0.5 resulted in a particle size of water-soluble fenofibrate.

The solubility of U, Np, Pu, Th and Tc in a geological disposal vault for used nuclear fuel

International Nuclear Information System (INIS)

Lemire, R.J.; Garisto, F.

1989-12-01

This document describes the solubility model used to calculate the concentrations of uranium, thorium, technetium, neptunium and plutonium in a geological disposal vault for used nuclear fuel. This model is incorporated in the vault model of SYVAC3-CC3 - the third generation of the Systems Variability Analysis Code used to assess the long-term safety of the disposal of Canada's nuclear fuel waste. The data for the solubility model and the sources for these data are also reported

Determination and correlation of solubility and mixing properties of isonicotinamide (form II) in some pure solvents

Energy Technology Data Exchange (ETDEWEB)

Li, Bingxue; Wu, Yanyang, E-mail: wyywitty@ecust.edu.cn; Zhu, Jiawen; Chen, Kui; Wu, Bin; Ji, Lijun

2016-03-20

Highlights: • Solubility data of isonicotinamide in seven pure solvents were determined. • Five regular thermodynamic models were used to correlate solubility data. • The dissolution properties and mixing properties were predicted. • All solutions studied exhibit high non-ideality by calculating activity coefficients. - Abstract: Solubility data were determined for isonicotinamide in water, ethanol, 2-propanol, n-butanol, 2-butanol, ethyl acetate and butyl acetate from 298.15 to 323.15 K with a static analytic method. The Van’t Hoff equation, modified Apelblat equation, λh (Buchowski) equation and two local composition models (NRTL and UNIQUAC) were used to correlate the solubility data, and modified Apelblat equation shows the best agreement among all the five models. Besides, differential scanning calorimetry were used to determine the crystal forms crystallized in the seven solvents and obtain the melting temperature T{sub m} and fusion enthalpy Δ{sub fus}H{sub m}. Furthermore, the activity coefficients of isonicotinamide and mixing Gibbs free energies, enthalpies, and entropies of the solutions were predicted. All solutions studied exhibit high non-ideality, indicating the important role of homo-molecules interactions for solubility behavior. The dissolution enthalpies and entropies were also estimated in this work.

Solubility of grape seed oil in supercritical CO2: Experiments and modeling

International Nuclear Information System (INIS)

Duba, Kurabachew Simon; Fiori, Luca

2016-01-01

Highlights: • Solubility of grape seed oil in SC-CO 2 for P: 20–50 MPa and T: 313–343 K. • Experimental procedure: dynamic method and oil dispersed on the surface of glass beads. • Eight density-based models and a thermodynamic model to fit the experimental data. • All the models predict the solubility of grape seed oil in SC-CO 2 to a reasonable degree. • Models by Chrastil, del Valle and Aguilera, Kumar and Johnston, and the thermodynamic model are preferable. - Abstract: The solubility of grape (Vitis vinifera L.) seed oil in supercritical CO 2 was measured in the temperature range 313–343 K and pressure range 20–50 MPa using the dynamic technique. Several data and global trends were reported. The results show that, at constant temperature, the solubility increases with the increase in pressure, while the effect of the temperature is different for low and high pressure. The experimental data were modeled by eight density-based models and a thermodynamic model based on the Peng-Robinson equation of state. By best fitting procedures, the “free parameters” of the various models were calculated: in general, all the tested models have proved to be able to predict the solubility of grape seed oil in supercritical CO 2 . Differences in model capabilities have been discussed based on the main characteristics of the various models, evidencing their distinct and common features. The predictive capability of the thermodynamic model was comparable to that of the density-based models.

Calculation of high-rise construction limitations for non-resident housing fund in megacities

Directory of Open Access Journals (Sweden)

Iliashenko Oksana

2018-01-01

Full Text Available The paper is devoted to topical issues of urban planning in terms of high-rise construction of a non-resident housing stock in relation to megacities. We consider this issue taking into account the limitations of natural, communal and social resources. The problem is especially acute for the overwhelming majority of the state capitals, as well as cities with historical heritage that are of great interest due to the rapid development of tourism and the high mobility of the population in the world. The growth of the population of many states capitals led to the use of high-rise buildings as a non-resident housing stock. However, there are a number of restrictions on the high-rise construction of non-resident housing stock in megacities. The authors formalize the problem of determining the optimal ratio of the volume of urban buildings belonging to the high-rise buildings types and intended for non-residents to a common housing fund. We conduct economic calculations to determine the quantitative indicators. It can be used as the basis for administrative measures aimed at limiting the people flow arriving with the intention of temporarily deploying in megacities.

Calculation of high-rise construction limitations for non-resident housing fund in megacities

Science.gov (United States)

Iliashenko, Oksana; Krasnov, Sergey; Sergeev, Sergey

2018-03-01

The paper is devoted to topical issues of urban planning in terms of high-rise construction of a non-resident housing stock in relation to megacities. We consider this issue taking into account the limitations of natural, communal and social resources. The problem is especially acute for the overwhelming majority of the state capitals, as well as cities with historical heritage that are of great interest due to the rapid development of tourism and the high mobility of the population in the world. The growth of the population of many states capitals led to the use of high-rise buildings as a non-resident housing stock. However, there are a number of restrictions on the high-rise construction of non-resident housing stock in megacities. The authors formalize the problem of determining the optimal ratio of the volume of urban buildings belonging to the high-rise buildings types and intended for non-residents to a common housing fund. We conduct economic calculations to determine the quantitative indicators. It can be used as the basis for administrative measures aimed at limiting the people flow arriving with the intention of temporarily deploying in megacities.

Calculation and analysis of generator limiting regimes with respect to stator end core heating

Directory of Open Access Journals (Sweden)

Kostić Miloje

2015-01-01

Full Text Available A new simplified procedure for defining the limiting operating regimes on the generator capability curve, with respect to stator end core heating, is proposed and described in this paper. First of all, a simplified analysis of axial flux leakage that penetrates into the end plates of the stator is carried out and the corresponding power losses are calculated. Then the analysis of measured point temperature increases over the stator end core, and a qualitative and quantitative overview of the effects, are presented. A simplified procedure for defining the limiting regime with regard to the heating stator end core, which is illustrated for the case of an operating diagram for a given generator of apparent power of 727 MVA (B2 is also described. The given limiting line constructed using this method is similar to the appropriate line constructed on the basis of complex and lengthy factory and on-site tests performed by the manufacturer and the user. According to the results and the check, the proposed method has been proved and the application of the simplified procedure can be recommended for use along with other procedures, at least when it comes to similar synchronous generators in Serbia's Electric Power Industry.

Retrograde curves of solidus and solubility

International Nuclear Information System (INIS)

Vasil'ev, M.V.

1979-01-01

The investigation was concerned with the constitutional diagrams of the eutectic type with ''retrograde solidus'' and ''retrograde solubility curve'' which must be considered as diagrams with degenerate monotectic transformation. The solidus and the solubility curves form a retrograde curve with a common retrograde point representing the solubility maximum. The two branches of the Aetrograde curve can be described with the aid of two similar equations. Presented are corresponding equations for the Cd-Zn system and shown is the possibility of predicting the run of the solubility curve

Solubility of clonazepam and diazepam in binary and ternary mixtures of polyethylene glycols 400 or 600, propylene glycol and water at 298.2K - experimental data and modeling

Directory of Open Access Journals (Sweden)

Bastami Zahra

2014-01-01

Full Text Available Experimental molar solubilities of clonazepam and diazepam in binary and ternary mixtures of polyethylene glycols (PEGs 400 or 600, propylene glycol (PG and water (138 data points along with the density of the saturated solutions at 298.2K were reported. The Jouyban-Acree model was used to fit to the measurements for providing a computational method. Employing the solubilities in the mono-solvents, the measured solubilities in mixed solvents were back-calculated and the overall mean percentage deviations (OMPDs of the model were 16.0 % and 19.2% for diazepam and clonazepam, respectively. Addition of the Hansen solubility parameters to the model helps us to train all the data sets (clonazepam and diazepam at once and the back-calculated OMPD for this analysis was 19.3%.

Comparison of techniques for determination of soluble sugars used in feed for ruminant nutrition

Directory of Open Access Journals (Sweden)

Cândida Camila dos Reis

2015-02-01

Full Text Available This study aims to evaluate different techniques for determination of soluble sugars (fraction CA in foods used for ruminant nutrition. Feed analyzed were: sugar-cane, bermuda grass, corn meal and soybean meal. Dry matter (DM, ash, ether extract (EE and crude protein (CP were determined to make possible the calculation of total carbohydrates concentration in the samples. The soluble carbohydrate fraction were determined in 15 repetitions of each sample by two different analytical techniques. One technique based on soluble carbohydrates extraction and its quantification by spectrophotometry after chelation of the sugar with anthrone; and another one that uses phenol as the chelating agent. The experiment were conducted in a completely randomized design and the data submitted to the two-factor factorial analysis of variance (? = 0.05, with the different feeds and the two techniques as factors. There was no statistical difference between techniques, but the effect of the feed and the interaction feed x technique were significant. So, a new analysis of variance was conducted to test the difference between techniques in each feed separately. Only soybean meal did not show statistical difference between the water soluble sugars determined by the two techniques.

Calculation of the single lepton SUSY analysis limits in the cMSSM m0-m1/2 plane

CERN Document Server

Megas, Efstathios

2014-01-01

The goal of the summer student project was the calculation of the single lepton SUSY analysis limits in the cMSSM $m_0$-$m_{1/2}$ plane. To this end, the analysis code, the production of the ntuples and a familarization with the higgs combination tool was needed.

Interlaboratory validation of small-scale solubility and dissolution measurements of poorly water-soluble drugs

DEFF Research Database (Denmark)

Andersson, Sara B. E.; Alvebratt, Caroline; Bevernage, Jan

2016-01-01

The purpose of this study was to investigate the interlaboratory variability in determination of apparent solubility (Sapp) and intrinsic dissolution rate (IDR) using a miniaturized dissolution instrument. Three poorly water-soluble compounds were selected as reference compounds and measured at m...

The use of isothermal titration calorimetry to assess the solubility enhancement of simvastatin by a range of surfactants

International Nuclear Information System (INIS)

Patel, Rajesh; Buckton, Graham; Gaisford, Simon

2007-01-01

Surfactants are commonly used to increase the solubility of poorly water soluble drugs but the interactions between drug and surfactant can be complex and quantitative relationships can be hard to derive. One approach is to quantify the thermodynamics of interaction and relate these parameters to known solubility or dissolution rate enhancement data. Isothermal titration calorimetry (ITC) was used to measure the enthalpy and free energy of transfer of a model drug (simvastatin) to a number of surfactant (SDS, HTAB, SDCH and Brij 35) micelles. These data were then compared with the solubility enhancements determined for each surfactant using HPLC assays. As expected, there was correlation between the free energy of transfer for the drug to each surfactant and the solubility enhancement of that surfactant. Although the data set is limited, the results suggest that ITC screening of a range of surfactants against a poorly water soluble drug may allow the selection of the best potential solubilising surfactants

A MODERN INTERPRETATION OF THE BARNEY DIAGRAM FOR ALUMINUM SOLUBILITY IN TANK WASTE

International Nuclear Information System (INIS)

Reynolds, J.G.; Reynolds, D.A.

2009-01-01

Experimental and modeling studies of aluminum solubility in Hanford tank waste have been developed and refined for many years in efforts to resolve new issues or develop waste treatment flowsheets. The earliest of these studies was conducted by G. Scott Barney, who performed solubility studies in highly concentrated electrolyte solutions to support evaporator campaign flowsheets in the 1970's. The 'Barney Diagram', a term still widely used at Hanford today, suggested gibbsite (γ-Al(OH) 3 ) was much more soluble in tank waste than in simple sodium hydroxide solutions. These results, which were highly surprising at the time, continue to be applied to new situations where aluminum solubility in tank waste is of interest. Here, we review the history and provide a modern explanation for the large gibbsite solubility observed by Barney, an explanation based on basic research that has been performed and published in the last 30 years. This explanation has both thermodynamic and kinetic aspects. Thermodynamically, saturated salt solutions stabilize soluble aluminate species that are minor components in simple sodium hydroxide solutions. These species are the aluminate dimer and the sodium-aluminate ion-pair. Ion-pairs must be present in the Barney simulants because calculations showed that there was insufficient space between the highly concentrated ions for a water molecule. Thus, most of the ions in the simulants have to be ion-paired. Kinetics likely played a role as well. The simulants were incubated for four to seven days, and more recent data indicate that this was unlikely sufficient time to achieve equilibrium from supersaturation. These results allow us to evaluate applications of the Barney results to current and future tank waste issues or flowsheets.

Solubility of crystalline organic compounds in high and low molecular weight amorphous matrices above and below the glass transition by zero enthalpy extrapolation.

Science.gov (United States)

Amharar, Youness; Curtin, Vincent; Gallagher, Kieran H; Healy, Anne Marie

2014-09-10

Pharmaceutical applications which require knowledge of the solubility of a crystalline compound in an amorphous matrix are abundant in the literature. Several methods that allow the determination of such data have been reported, but so far have only been applicable to amorphous polymers above the glass transition of the resulting composites. The current work presents, for the first time, a reliable method for the determination of the solubility of crystalline pharmaceutical compounds in high and low molecular weight amorphous matrices at the glass transition and at room temperature (i.e. below the glass transition temperature), respectively. The solubilities of mannitol and indomethacin in polyvinyl pyrrolidone (PVP) K15 and PVP K25, respectively were measured at different temperatures. Mixtures of undissolved crystalline solute and saturated amorphous phase were obtained by annealing at a given temperature. The solubility at this temperature was then obtained by measuring the melting enthalpy of the crystalline phase, plotting it as a function of composition and extrapolating to zero enthalpy. This new method yielded results in accordance with the predictions reported in the literature. The method was also adapted for the measurement of the solubility of crystalline low molecular weight excipients in amorphous active pharmaceutical ingredients (APIs). The solubility of mannitol, glutaric acid and adipic acid in both indomethacin and sulfadimidine was experimentally determined and successfully compared with the difference between their respective calculated Hildebrand solubility parameters. As expected from the calculations, the dicarboxylic acids exhibited a high solubility in both amorphous indomethacin and sulfadimidine, whereas mannitol was almost insoluble in the same amorphous phases at room temperature. This work constitutes the first report of the methodology for determining an experimentally measured solubility for a low molecular weight crystalline solute

Solubility of iron and other trace elements in rainwater collected on the Kerguelen Islands (South Indian Ocean

Directory of Open Access Journals (Sweden)

A. Heimburger

2013-10-01

Full Text Available The soluble fraction of aerosols that is deposited on the open ocean is vital for phytoplankton growth. It is believed that a large proportion of this dissolved fraction is bioavailable for marine biota and thus plays an important role in primary production, especially in HNLC oceanic areas where this production is limited by micronutrient supply. There is still much uncertainty surrounding the solubility of atmospheric particles in global biogeochemical cycles and it is not well understood. In this study, we present the solubilities of seven elements (Al, Ce, Fe, La, Mn, Nd, Ti in rainwater on the Kerguelen Islands, in the middle of the Southern Indian Ocean. The solubilities of elements exhibit high values, generally greater than 70%, and Ti remains the least soluble element. Because the Southern Indian Ocean is remote from its dust sources, only a fraction of smaller aerosols reaches the Kerguelen Islands after undergoing several cloud and chemical processes during their transport, resulting in a drastic increase in solubility. Finally, we deduced an average soluble iron deposition flux of 27 ± 6 μg m−2 d−1 (~0.5 μmol m−2 d−1 for the studied oceanic area, taking into account a median iron solubility of 82% ± 18%.

Solubilities and partial molar volumes of N,N′-dibutyl-oxalamide, N,N′-dihexyl-oxalamide, N,N′-dioctyl-oxalamide in supercritical carbon dioxide

International Nuclear Information System (INIS)

Luo, Jie; Yang, Hai-Jian; Jin, Jing; Chang, Fei

2012-01-01

Highlights: ► Three new “CO 2 -philic” compounds were designed and synthesized. ► The tested solubility data were calculated and correlated with two models. ► Satisfactory agreements were obtained between the tested and calculated data. ► AARD was lower than 13% for Chrastil model correlation. ► The partial molar volumes V ¯ 2 for each compound were estimated. - Abstract: Three new potent CO 2 -philic compounds were synthesized and their structures were characterized by FT-IR, NMR, and elemental analysis. The solubility of the three compounds in supercritical CO 2 was determined at T = (313 to 353) K from 9.1 MPa to 15.0 MPa. The experimental data were correlated with two density-based models proposed by Bartle and Chrastil, and the calculated results showed good agreement with the tested data. The calculated data by Bartle model differed from the measured values by (6.76 to 9.60)%, and the average value of absolute relative deviations (AARD) with Chrastil model were observed to be between (7.42 to 12.27)%. Furthermore, solubility data were also utilized to estimate the partial molar volume V ¯ 2 for each compound in the supercritical phase using the theory developed by Kumar and Johnston.

Major Source of Error in QSPR Prediction of Intrinsic Thermodynamic Solubility of Drugs: Solid vs Nonsolid State Contributions?

Science.gov (United States)

Abramov, Yuriy A

2015-06-01

The main purpose of this study is to define the major limiting factor in the accuracy of the quantitative structure-property relationship (QSPR) models of the thermodynamic intrinsic aqueous solubility of the drug-like compounds. For doing this, the thermodynamic intrinsic aqueous solubility property was suggested to be indirectly "measured" from the contributions of solid state, ΔGfus, and nonsolid state, ΔGmix, properties, which are estimated by the corresponding QSPR models. The QSPR models of ΔGfus and ΔGmix properties were built based on a set of drug-like compounds with available accurate measurements of fusion and thermodynamic solubility properties. For consistency ΔGfus and ΔGmix models were developed using similar algorithms and descriptor sets, and validated against the similar test compounds. Analysis of the relative performances of these two QSPR models clearly demonstrates that it is the solid state contribution which is the limiting factor in the accuracy and predictive power of the QSPR models of the thermodynamic intrinsic solubility. The performed analysis outlines a necessity of development of new descriptor sets for an accurate description of the long-range order (periodicity) phenomenon in the crystalline state. The proposed approach to the analysis of limitations and suggestions for improvement of QSPR-type models may be generalized to other applications in the pharmaceutical industry.

Thermodynamic model of Ni(II) solubility, hydrolysis and complex formation with ISA

Energy Technology Data Exchange (ETDEWEB)

Gonzalez-Siso, Maria Rosa; Duro, Lara; Bruno, Jordi [Amphos21, Barcelona (Spain); Gaona, Xavier; Altmaier, Marcus [Karlsruhe Institute of Technology (KIT), Karlsruhe (Germany). Inst. for Nuclear Waste Disposal

2018-04-01

the low solubility (<10{sup -7} M) of Ni(II) in hyperalkaline pH conditions representative of cementitious environments (10 ≤ pH ≤ 13), which increases to up to 10{sup -5} M in the presence of 0.2 M NaISA. These results significantly improve source term estimations for Ni(II) in environments relevant for the disposal of low and intermediate level radioactive waste (L/ILW). The chemical and thermodynamic models derived in this work can be implemented in geochemical models/calculations, and provide further confidence in the safety analysis of repositories for the disposal of L/ILW.

Estimation of the effective distribution coefficient from the solubility constant

International Nuclear Information System (INIS)

Wang, Yug-Yea; Yu, C.

1994-01-01

An updated version of RESRAD has been developed by Argonne National Laboratory for the US Department of Energy to derive site-specific soil guidelines for residual radioactive material. In this updated version, many new features have been added to the, RESRAD code. One of the options is that a user can input a solubility constant to limit the leaching of contaminants. The leaching model used in the code requires the input of an empirical distribution coefficient, K d , which represents the ratio of the solute concentration in soil to that in solution under equilibrium conditions. This paper describes the methodology developed to estimate an effective distribution coefficient, Kd, from the user-input solubility constant and the use of the effective K d for predicting the leaching of contaminants

Fat-soluble vitamin deficiency in children and adolescents with cystic fibrosis.

Science.gov (United States)

Rana, Malay; Wong-See, Denise; Katz, Tamarah; Gaskin, Kevin; Whitehead, Bruce; Jaffe, Adam; Coakley, John; Lochhead, Alistair

2014-07-01

Determine the prevalence of fat-soluble vitamin deficiency in children with cystic fibrosis (CF) aged ≤18 years in New South Wales (NSW), Australia, from 2007 to 2010. A retrospective analysis of fat-soluble vitamin levels in children aged ≤18 years who lived in NSW and attended any of the three paediatric CF centres from 2007 to 2010. An audit of demographic and clinical data during the first vitamin level measurement of the study period was performed. Deficiency of one or more fat-soluble vitamins was present in 240/530 children (45%) on their first vitamin level test in the study period. The prevalence of vitamins D and E deficiency fell from 22.11% in 2007 to 15.54% in 2010, and 20.22% to 13.89%, respectively. The prevalence of vitamin A deficiency increased from 11.17% to 13.13%. Low vitamin K was present in 29% in 2007, and prevalence of prolonged prothrombin time increased from 19.21% to 22.62%. Fat-soluble vitamin deficiency is present in 10%-35% of children with pancreatic insufficiency, but only a very small proportion of children who are pancreatic-sufficient. This is one of few studies of fat-soluble vitamin deficiency in children with CF in Australia. Fat-soluble vitamin testing is essential to identify deficiency in pancreatic-insufficient children who may be non-compliant to supplementation or require a higher supplement dose, and pancreatic-sufficient children who may be progressing to insufficiency. Testing of vitamin K-dependent factors needs consideration. Further studies are needed to monitor rates of vitamin deficiency in the CF community. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Uranyl Oxalate Solubility

Energy Technology Data Exchange (ETDEWEB)

Leturcq, G.; Costenoble, S.; Grandjean, S. [CEA Marcoule DEN/DRCP/SCPS/LCA - BP17171 - 30207 Bagnols sur Ceze cedex (France)

2008-07-01

The solubility of uranyl oxalate was determined at ambient temperature by precipitation in oxalic-nitric solutions, using an initial uranyl concentration of 0.1 mol/L. Oxalic concentration varied from 0.075 to 0.3 mol/L while nitric concentration ranged between 0.75 and 3 mol/L. Dissolution tests, using complementary oxalic-nitric media, were carried out for 550 hours in order to study the kinetic to reach thermodynamic equilibrium. Similar solubility values were reached by dissolution and precipitation. Using the results, it was possible to draw the solubility surface versus oxalic and nitric concentrations and to determine both the apparent solubility constant of UO{sub 2}C{sub 2}O{sub 4}, 3H{sub 2}O (Ks) and the apparent formation constant of the first uranyl-oxalate complex UO{sub 2}C{sub 2}O{sub 4} (log {beta}1), for ionic strengths varying between 1 and 3 mol/L. Ks and log {beta}1 values were found to vary from 1.9 10{sup -8} to 9.2 10{sup -9} and from 5.95 to 6.06, respectively, when ionic strength varied from 1 to 3 mol/L. A second model may fit our data obtained at an ionic strength of 3 mol/L suggesting as reported by Moskvin et al. (1959) that no complexes are formed for [H{sup +}] at 3 M. The Ks value would then be 1.3 10{sup -8}. (authors)

Water solubility in monzogranite melts: experimental and calculated water contents at 6 kbar

OpenAIRE

García Moreno, Olga; Castro Dorado, Antonio; Corretgé, Luis Guillermo

2002-01-01

Several piston-cylinder crystallisation experiments have been performed with a synthetic monzogranitic glass with different initial water contents at 6 kbar. Comparison with calculated water contents shows: 1) some differences of the order of 10% of XH2Q; 2) "non-linear" behaviour in XH2C/T curves; and 3) similar pattern in the XH2JT curves in both measured and calculated data. Resumen Se han realizado varios experimentos de cristalización en aparatos "piston-cylinder" a 6 kbar, u...

Evaluation of the performance and limitations of empirical partition-relations and process based multisurface models to predict trace element solubility in soils

Energy Technology Data Exchange (ETDEWEB)

Groenenberg, J.E.; Bonten, L.T.C. [Alterra, Wageningen UR, P.O. Box 47, 6700 AA Wageningen (Netherlands); Dijkstra, J.J. [Energy research Centre of the Netherlands ECN, P.O. Box 1, 1755 ZG Petten (Netherlands); De Vries, W. [Department of Environmental Systems Analysis, Wageningen University, Wageningen UR, P.O. Box 47, 6700 AA Wageningen (Netherlands); Comans, R.N.J. [Department of Soil Quality, Wageningen University, Wageningen UR, P.O. Box 47, 6700 AA Wageningen (Netherlands)

2012-07-15

Here we evaluate the performance and limitations of two frequently used model-types to predict trace element solubility in soils: regression based 'partition-relations' and thermodynamically based 'multisurface models', for a large set of elements. For this purpose partition-relations were derived for As, Ba, Cd, Co, Cr, Cu, Mo, Ni, Pb, Sb, Se, V, Zn. The multi-surface model included aqueous speciation, mineral equilibria, sorption to organic matter, Fe/Al-(hydr)oxides and clay. Both approaches were evaluated by their application to independent data for a wide variety of conditions. We conclude that Freundlich-based partition-relations are robust predictors for most cations and can be used for independent soils, but within the environmental conditions of the data used for their derivation. The multisurface model is shown to be able to successfully predict solution concentrations over a wide range of conditions. Predicted trends for oxy-anions agree well for both approaches but with larger (random) deviations than for cations.

The isolation of water-soluble radionuclides from deteriorating spent nuclear fuel in zeolite cartridge

International Nuclear Information System (INIS)

Hassan, N.M.; Thompson, M.C.

1996-01-01

A method of isolating water-soluble radionuclides leaching from deteriorating spent nuclear fuel by ion-exchange in zeolite cartridges has been studied. Design calculations of two zeolite cartridges to be incorporated in typical spent fuel storage bundle have been provided. Equilibrium exchange data obtained at several temperatures have shown that the maximum exchange capacity of total cesium in sodium titanium aluminosilicate was 114 mg/g zeolite and the capacity at 95% exchange for radioactive isotope Cs-137 was calculated as 55.2 mg/g zeolite. The kinetic data suggest that the rate of exchange of Cs + in sodium titanium aluminosilicate zeolite takes place by a fast initial exchange step followed by slow diffusion of cesium cations. Design calculations based on the equilibrium exchange data show that water-soluble radionuclides leaching from Mk 31 slugs can be isolated using two zeolite cartridges, each 3.7 inches in inside diameter and 2.5 inches in length. The cartridges are designed to isolate 95% of the Cs + leaching from the spent fuel storage bundle. The results from the thermal induced convective flow tests indicate that the system will provide necessary cooling to the spent fuel by convective currents while isolating the Cs + leaching from spent fuel storage bundle in the cartridges

Solubility behavior of narcotic analgesics in aqueous media: solubilities and dissociation constants of morphine, fentanyl, and sufentanil.

Science.gov (United States)

Roy, S D; Flynn, G L

1989-02-01

The pH dependence of the aqueous solubility of morphine, fentanyl, and sufentanil was investigated at 35 degrees C. Dissociation constants and corresponding pKa' values of the drugs were obtained from measured free-base solubilities (determined at high pH's) and the concentrations of saturated solutions at intermediate pH's. Morphine, fentanyl, and sufentanil exhibited pKa' values of 8.08, 8.99, and 8.51, respectively. Over the pH range of 5 to 12.5 the apparent solubilities are determined by the intrinsic solubility of the free base plus the concentration of ionized drug necessary to satisfy the dissociation equilibrium at a given pH. Consequently, the drug concentrations of saturated aqueous solutions fall off precipitously as the pH is raised and ionization is suppressed. Further, at low pH's the aqueous solubility of morphine increased in a linear fashion with increases in the molar strength of citric acid which was added to acidify the medium, suggesting the formation of a soluble morphine-citrate complex.

Solubility studies of Np(IV)

International Nuclear Information System (INIS)

Zhang Yingjie; Yao Jun; Jiao Haiyang; Ren Lihong; Zhou Duo; Fan Xianhua

2001-01-01

The solubility of Np(IV) in simulated underground water and redistilled water has been measured with the variations of pH(6-12) and storage time (0-100 d) in the presence of reductant (Na 2 S 2 O 4 , metallic Fe). All experiments are performed in a low oxygen concentration glove box containing high purity Ar(99.99%), with an oxygen content of less than 5 x 10 -6 mol/mol. Experimental results show that the variation of pH in solution has little effect on the solubility of Np(IV) in the two kinds of water; the measured solubility of Np(IV) is affected by the composition of solution; with Na 2 S 2 O 4 as a reductant, the solubility of Np(IV) in simulated underground water is (9.23 +- 0.48) x 10 -10 mol/L, and that in redistilled water is (8.31 +- 0.35) x 10 -10 mol/L; with metallic Fe as a reductant, the solubility of Np(IV) in simulated underground water is (1.85 +- 0.56) x 10 -9 mol/L, and that in redistilled water is (1.48 +- 0.66) x 10 -9 mol/L

Inclusion complex and nanoclusters of cyclodextrin to increase the solubility and efficacy of albendazole.

Science.gov (United States)

Pacheco, P A; Rodrigues, L N C; Ferreira, J F S; Gomes, A C P; Veríssimo, C J; Louvandini, H; Costa, R L D; Katiki, L M

2018-03-01

Albendazole (ABZ), a benzimidazole widely used to control gastrointestinal parasites, is poorly soluble in water, resulting in variable and incomplete bioavailability. This has favored the appearance ABZ-resistant nematodes and, consequently, an increase in its clinical ineffectiveness. Among the pharmaceutical techniques developed to increase drug efficacy, cyclodextrins (CDs) and other polymers have been extensively used with water-insoluble pharmaceutical drugs to increase their solubility and availability. Our objective was to prepare ABZ formulations, including β-cyclodextrin (βCD) or hydroxypropyl-β-cyclodextrin (HPβCD), associated or not to the water-soluble polymer polyvinylpyrrolidone (PVP). These formulations had their solubility and anthelmintic effect both evaluated in vitro. Also, their anthelmintic efficacy was evaluated in lambs naturally infected with gastrointestinal nematodes (GIN) through the fecal egg count (FEC) reduction test. In vitro, the complex ABZ/HPβCD had higher solubility than ABZ/βCD. The addition of PVP to the complexes increased solubility and dissolution rates more effectively for ABZ/HPβCD than for ABZ/βCD. In vivo, 48 lambs naturally infected with GIN were divided into six experimental groups: control, ABZ, ABZ/βCD, ABZ/βCD-PVP, ABZ/HPβCD, and ABZ/HPβCD-PVP. Each treated animal received 10 mg/kg of body weight (based on the ABZ dose) for three consecutive days. After 10 days of the last administered dose, treatment efficacy was calculated. The efficacy values were as follows: ABZ (70.33%), ABZ/βCD (85.33%), ABZ/βCD-PVP (82.86%), ABZ/HPβCD (78.37%), and ABZ/HPβCD-PVP (43.79%). In vitro, ABZ/HPβCD and ABZ/HPβCD-PVP had high solubility and dissolution rates. In vivo, although the efficacies of ABZ/βCD, ABZ/βCD-PVP, and ABZ/HPβCD increased slightly when compared to pure ABZ, this increase was not significant (P > 0.05).

Measurement and correlation of solubility of xylitol in binary water+ethanol solvent mixtures between 278.00 K and 323.00K

Energy Technology Data Exchange (ETDEWEB)

Wang, Zhanzhong; Wang, Qian; Liu, Xiangshan; Fang, Wenzhi; Li, Yan; Xiao, Huazhi [Tianjin University, Tianjin (China)

2013-04-15

The solubility of xylitol in ethanol+water solvent mixtures was measured at temperatures ranging from 278.00 K to 323.00 K at atmospheric pressure by using a laser technique. The results of these measurements were correlated by the combined nearly ideal binary solvent CNIBS/Redlich-Kister equation. The experimental solubility and correlation equation in this work can be used as essential data and models in the purification process of xylitol. The variant 2 in the CNIBS/R-K models was confirmed to be more adaptable to predict solubility of xylitol in binary ethanol+water system. Using the experimentally measured solubilities, the thermodynamic properties of dissolution of xylitol, such as Gibbs energy, molar enthalpy of dissolution, and molar entropy of dissolution, were calculated.

Soluble theory with massive ghosts

International Nuclear Information System (INIS)

Pisarski, R.D.

1983-01-01

To investigate the unitarity of asymptotically free, higher-derivative theories, like certain models of quantum gravity, I study a prototype in two space-time dimensions. The prototype is a kind of higher-derivative nonlinear sigma model; it is asymptotically free, exhibits dimensional transmutation, and is soluble in a large-N expansion. The S-matrix elements, constructed from the analytic continuation of the Euclidean Green's functions, conserve probability to approx.O(N -1 ), but violate unitarity at approx.O(N -2 ). The model demonstrates that in higher-derivative theories unitarity, or the lack thereof, cannot be decided without explicit control over the infrared limit. Even so, the results suggest that there may exist some (rather special) asymptotically free, higher-derivative theories which are unitary

Predicting trace metal solubility and fractionation in Urban soils from isotopic exchangeability

International Nuclear Information System (INIS)

Mao, L.C.; Young, S.D.; Tye, A.M.; Bailey, E.H.

2017-01-01

Metal-salt amended soils (MA, n = 23), and historically-contaminated urban soils from two English cities (Urban, n = 50), were investigated to assess the effects of soil properties and contaminant source on metal lability and solubility. A stable isotope dilution method, with and without a resin purification step, was used to measure the lability of Cd, Cu, Ni, Pb and Zn. For all five metals in MA soils, lability (%E-values) could be reasonably well predicted from soil pH value with a simple logistic equation. However, there was evidence of continuing time-dependent fixation of Cd and Zn in the MA soils, following more than a decade of storage under air-dried conditions, mainly in high pH soils. All five metals in MA soils remained much more labile than in Urban soils, strongly indicating an effect of contaminant source on metal lability in the latter. Metal solubility was predicted for both sets of soil by the geochemical speciation model WHAM-VII, using E-value as an input variable. For soils with low metal solution concentrations, over-estimation of Cd, Ni and Zn solubility was associated with binding to the Fe oxide fraction while accurate prediction of Cu solubility was dependent on humic acid content. Lead solubility was most poorly described, especially in the Urban soils. Generally, slightly poorer estimation of metal solubility was observed in Urban soils, possibly due to a greater incidence of high pH values. The use of isotopically exchangeable metal to predict solubility is appropriate both for historically contaminated soils and where amendment with soluble forms of metal is used, as in toxicological trials. However, the major limitation to predicting solubility may lie with the accuracy of model input variables such as humic acid and Fe oxide contents where there is often a reliance on relatively crude analytical estimations of these variables. Trace metal reactivity in urban soils depends on both soil properties and the original source material

Determination and correlation of solubility and solution thermodynamics of oxiracetam in three (alcohol + water) binary solvents

International Nuclear Information System (INIS)

Li, Kangli; Du, Shichao; Wu, Songgu; Cai, Dongchen; Wang, Jinxu; Zhang, Dejiang; Zhao, Kaifei; Yang, Peng; Yu, Bo; Guo, Baisong; Li, Daixi; Gong, Junbo

2016-01-01

Highlights: • The solubility of racemic oxiracetam in three binary solvents were determined. • The experimental solubility of racemic oxiracetam were correlated by four models. • The dissolution thermodynamic properties of racemic oxiracetam were calculated. - Abstract: In this paper, we proposed a static analysis method to experimentally determine the (solid + liquid) equilibrium of racemic oxiracetam in (methanol + water), (ethanol + water) and (isopropanol + water) binary solvents with alcohol mole fraction ranging from 0.30 to 0.90 at atmosphere pressure (p = 0.1 MPa). For the experiments, the temperatures range from (283.15 to 308.15) K. The results showed that the solubility of oxiracetam increased with the increasing temperature, while decreased with the increasing organic solvent fraction in all three tested binary solvent systems. The modified Apelblat model, the CNIBS/Redlich–Kister model, the combined version of Jouyban–Acree model and the NRTL model were employed to correlate the measured solubility values, respectively. Additionally, some of the thermodynamic properties which can help to evaluate its dissolution behavior were obtained based on the NRTL model.

Calculation of the effects of pumping, divertor configuration and fueling on density limit in a tokamak model problem

International Nuclear Information System (INIS)

Stacey, W. M.

2001-01-01

Several series of model problem calculations have been performed to investigate the predicted effect of pumping, divertor configuration and fueling on the maximum achievable density in diverted tokamaks. Density limitations due to thermal instabilities (confinement degradation and multifaceted axisymmetric radiation from the edge) and to divertor choking are considered. For gas fueling the maximum achievable density is relatively insensitive to pumping (on or off), to the divertor configuration (open or closed), or to the location of the gas injection, although the gas fueling rate required to achieve this maximum achievable density is quite sensitive to these choices. Thermal instabilities are predicted to limit the density at lower values than divertor choking. Higher-density limits are predicted for pellet injection than for gas fueling

Distribution of various water soluble radioactive metalloporphyrins in tumor bearing mice

International Nuclear Information System (INIS)

Hambright, P.; Fawwaz, R.; Valk, P.; McRae, J.; Bearden, A.J.

1975-01-01

The distribution of a variety of water soluble 109 Pd and 64 Cu porphyrins were studied in mice bearing three types of tumors. While the metalloporphyrins are found to have an affinity for neoplastic tissue, substantial extra-tumor concentrations are also noted. Although this limits their value as specific tumor imaging agents, their use in localized therapy is discussed

Screening of genetic parameters for soluble protein expression in Escherichia coli

DEFF Research Database (Denmark)

Vernet, Erik; Kotzsch, Alexander; Voldborg, Bjørn

2011-01-01

Soluble expression of proteins in a relevant form for functional and structural investigations still often remains a challenge. Although many biochemical factors are known to affect solubility, a thorough investigation of yield-limiting factors is normally not feasible in high-throughput efforts....... Here we present a screening strategy for expression of biomedically relevant proteins in Escherichia coli using a panel of six different genetic variations. These include engineered strains for rare codon supplementation, increased disulfide bond formation in the cytoplasm and novel vectors...... for secretion to the periplasm or culture medium. Combining these variants with expression construct truncations design, we report on parallel cloning and expression of more than 300 constructs representing 24 selected proteins; including full-length variants of human growth factors, interleukins and growth...

Solubility of some phenolic compounds in aqueous alkali metal nitrate solutions from (293.15 to 318.15) K

Energy Technology Data Exchange (ETDEWEB)

Noubigh, Adel [Laboratoire de Physico-chimie des materiaux, IPEST, BP51, 2070 La MARSA (Tunisia)], E-mail: Adel.anoubigh@ipest.rnu.tn; Cherif, Mourad [IPEIEM, Universite de Tunis-El Manar, BP244. 2096. El Manar II (Tunisia); Provost, Elise [Laboratoire Chimie et procedes, ENSTA, 32 Rue de Boulevard Victor, 75739 Paris, Cedex 15 (France); Abderrabba, Manef [Laboratoire de Physico-chimie des materiaux, IPEST, BP51, 2070 La MARSA (Tunisia)

2008-11-15

This paper is continuation of the study concerning the solubility-temperature dependence data for some phenolic compounds (PhC), contained in olive mill wastewater (OMWW), in two nitrate salts (KNO{sub 3} and NaNO{sub 3}) aqueous solutions. The solubilities of PhC were determined in the temperature ranging from (293.15 to 318.15) K. It has been observed that the solubility, in aqueous nitrate solutions, increases with increasing temperature. Results showed that alkali metal nitrate has a salting-out effect on the solubility of PhC. The effect of the anion of the electrolyte on the solubility of PhC is observed by comparing these results with values reported in the previous papers for the effect of LiCl, NaCl and KCl. For each cation, the solubilites of the phenolic compounds are higher with nitrate anion than with chloride anion. Results were interpreted in terms of the salt hydration shells and the ability of the solute to form hydrogen-bond with water. The solubility data were accurately correlated by a semi empirical equation. The standard molar Gibbs free energies of transfer of PhC ({delta}{sub tr}G{sup 0}) from pure water to aqueous solutions of the nitrate salts have been calculated from the solubility data. The decrease in solubility is correlated to the positive {delta}{sub tr}G{sup 0} value which is mainly of enthalpic origin.

The solubility of nickel and its migration through the cementitious backfill of a geological disposal facility for nuclear waste.

Science.gov (United States)

Felipe-Sotelo, M; Hinchliff, J; Field, L P; Milodowski, A E; Holt, J D; Taylor, S E; Read, D

2016-08-15

This work describes the solubility of nickel under the alkaline conditions anticipated in the near field of a cementitious repository for intermediate level nuclear waste. The measured solubility of Ni in 95%-saturated Ca(OH)2 solution is similar to values obtained in water equilibrated with a bespoke cementitious backfill material, on the order of 5×10(-7)M. Solubility in 0.02M NaOH is one order of magnitude lower. For all solutions, the solubility limiting phase is Ni(OH)2; powder X-ray diffraction and scanning transmission electron microscopy indicate that differences in crystallinity are the likely cause of the lower solubility observed in NaOH. The presence of cellulose degradation products causes an increase in the solubility of Ni by approximately one order of magnitude. The organic compounds significantly increase the rate of Ni transport under advective conditions and show measurable diffusive transport through intact monoliths of the cementitious backfill material. Copyright © 2016 Elsevier B.V. All rights reserved.