LJUNGSKILE: a program for assessing uncertainties in speciation calculations

Ödegaard-Jensen, Arvid; Ekberg, Christian; Meinrath, G.

doi:10.1016/j.talanta.2003.12.053

Cited by 20 publications

(6 citation statements)

References 27 publications

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“…The stability constants thus obtained should only be considered as approximate due to very large uncertainties as a consequence of being unable to reach low enough acetylacetone concentrations in the water phase that would enable the phosphate ion to compete in the complexation of Th. Nevertheless, the speciation plot, with associated uncertainties of the thorium-phosphate system made by the LJUNGSKILE program [14], shown in Fig. 2 does include formation of the ThHPO 4 2+ species using the stability constant given in Table 1.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Complexation of thorium with phosphate

Ekberg¹,

Knutsson

Albinsson

et al. 2010

Radiochimica Acta

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Thorium / Phosphate / Stability constants / Solvent extraction / AKUFVESummary. Using liquid-liquid extraction and the AKUFVEtechnique developed by the Nuclear Chemistry Department at Chalmers University of Technology, Sweden, the complex formation equilibria of hydrogen phosphate (HPO 4 2− ) with thorium have been studied at different temperatures (15, 25 and 35 • C), varying pH (7, 8 and 8.7) and in 1 M (Na, H)ClO 4 . Evaluation of the acquired solvent extraction data indicated the formation of the ThHPO 4 2+ , Th(HPO 4 ) 2 (aq) and Th(HPO 4 ) 3 2− complexes. For Th(HPO 4 ) 2 (aq) and Th(HPO 4 ) 3 2− , the logarithm of the stability constants obtained at 25 • C were 17.0 ± 3.5 and 23.7 ± 0.2, respectively. Only an estimate of the stability of ThHPO 4 2+ could be obtained. Enthalpies and entropies of the complex formation reactions have been determined: Th(HPO 4 ) 2 (aq) (ΔH = 698 ± 27 kJ mol −1 , ΔS = 2669 ± 91 J mol −1 K −1 ) and Th(HPO 4 ) 3 2− (ΔH = 499 ± 4 kJ mol −1 , ΔS = 2137 ± 12 J mol −1 K −1 ).

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Section: Resultsmentioning

confidence: 99%

“…2. Speciation of the thorium-phosphate system at pH 8 and at 25 • C using the LJUNGSKILE program with calculated uncertainties for a 68% confidence interval (dashed lines) [14].…”

Section: Resultsmentioning

confidence: 99%

Complexation of thorium with phosphate

Ekberg¹,

Knutsson

Albinsson

et al. 2010

Radiochimica Acta

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“…Appropriate simulation software will be able to process such information and output simulation results that include an estimate of the reasonable doubt to be assigned to the simulation. The LJUNGSKILE code, which calculates solution compositions from formation constants with assigned uncertainty, is an example [42].…”

Section: Discussionmentioning

confidence: 99%

An application of the total measurement uncertainty budget concept to the thermodynamic data of uranyl (VI) complexation by sulfate

Meinrath¹,

Lis²,

Piskuła³

et al. 2006

The Journal of Chemical Thermodynamics

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“…Speciation was made with the geochemical code PREEEQC [ 43 ] and the probabilistic speciation code LJUNGSKILE [ 44 ]. Geochemical modelling is based on the parameters given in Table 1 .…”

Section: Methodsmentioning

confidence: 99%

Direct spectroscopic speciation of the complexation of U(VI) in acetate solution

Meinrath¹,

Kwiatek

Hnatejko

et al. 2014

Monatsh Chem

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As a result of systematic UV–Vis absorption spectroscopy studies in the U(VI) acetate system, the single component spectrum of [UO2CH3COO]+ with characteristic parameters was evaluated and applied in quantitative deconvolution of multicomponent spectra. Free acetate concentrations were obtained by the use of geochemical and probabilistic modelling codes. A total of 51 UV–Vis spectra were collected in a wide range of experimental conditions where coordination of U(VI) by acetate ion was indicated by characteristic variations in the spectra structure as compared to UO22+. Using chemometric data analysis, the resulting factor structure was evaluated to obtain a subset of 14 spectra holding only one coordinated species next to UO22+(aq). The molar absorption coefficient for the U(VI) monoaceto species was estimated as ε418 = 17.8 ± 1 dm3 mol−1 cm−1. Spectral deconvolution was used to obtain an estimate of the species concentrations which allowed to calculate for each sample the free acetate concentration, the total U(VI) amount and, eventually, to estimate the formation quotient lg β11 = 2.8 ± 0.3 of UO2(CH3COO)+.Graphical Abstract

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LJUNGSKILE: a program for assessing uncertainties in speciation calculations

Cited by 20 publications

References 27 publications

Complexation of thorium with phosphate

Complexation of thorium with phosphate

An application of the total measurement uncertainty budget concept to the thermodynamic data of uranyl (VI) complexation by sulfate

Direct spectroscopic speciation of the complexation of U(VI) in acetate solution

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