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Correlational Approach to Predict the Enthalpy of Mixing for Chloride Melt Systems.

ABSTRACT: A methodology to estimate the heat of mixing (Δ_mix H) for salt liquids in unexplored AkCl-AnCl _x /LnCl _x (Ak = alkali, An = actinide, Ln = lanthanide) systems is developed. It improves upon previous empirical approaches by eliminating the need for arbitrarily choosing the required composition at maximum short-range ordering, the minimum Δ_mix H prior to performing the estimation, which avoids the intrinsic ambiguity of that approach. This semiempirical method has computationally reproduced the behavior of NaCl-UCl₃ and KCl-UCl₃ systems, providing Δ_mix H values that agree well with the reported measurements within a propagated two standard deviations (2σ). The capability of the approach is demonstrated in its application to the entirety of the AkCl-UCl₃ and AkCl-PuCl₃ systems, the results from which have facilitated the accurate thermodynamic modeling of these and other AkCl-AnCl₃/LnCl₃ systems. The resultant assessed Gibbs energy functions and models have been incorporated in the Molten Salt Thermal Properties Database-Thermochemical (MSTDB-TC).

SUBMITTER: Schorne-Pinto J

PROVIDER: S-EPMC8756789 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Correlational Approach to Predict the Enthalpy of Mixing for Chloride Melt Systems.

Schorne-Pinto Juliano J Yingling Jacob A JA Christian Matthew S MS Mofrad Amir M AM Aslani Mahmoud A A MAA Besmann Theodore M TM

ACS omega 20211227 1

A methodology to estimate the heat of mixing (Δmix H) for salt liquids in unexplored AkCl-AnCl x /LnCl x (Ak = alkali, An = actinide, Ln = lanthanide) systems is developed. It improves upon previous empirical approaches by eliminating the need for arbitrarily choosing the required composition at maximum short-range ordering, the minimum Δmix H prior to performing the estimation, which avoids the intrinsic ambiguity of that a ...[more]

PMID: 35036706

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Project description:Calculations using the density-functional theory (DFT) in combination with the single defect method were carried out to determine the heat of mixing behaviour of mineral solid solution phases. The accuracy of this method was tested on the halite-sylvite (NaCl-KCl) binary, pyrope-grossular garnets (Mg3Al2Si3O12-Ca3Al2Si3O12), MgO-CaO (halite structure) binary, and on Al/Si ordered alkali feldspars (NaAlSi3O8-KAlSi3O8); as members for coupled substitutions, the diopside-jadeite pyroxenes (CaMgSi2O6-NaAlSi2O6) and diopside-CaTs pyroxenes (CaMgSi2O6-CaAlAlSiO6) were chosen for testing and, as an application, the heat of mixing of the tremolite-glaucophane amphiboles (Ca2Mg5Si8O22(OH)2-Na2Mg3Al2Si8O22(OH)2) was computed. Six of these binaries were selected because of their experimentally well-known thermodynamic mixing behaviours. The comparison of the calculated heat of mixing data with calorimetric data showed good agreement for halite-sylvite, pyrope-grossular, and diopside-jadeite binaries and small differences for the Al/Si ordered alkali feldspar solid solution. In the case of the diopside-CaTs binary, the situation is more complex because CaTs is an endmember with disordered cation distributions. Good agreement with the experimental data could be, however, achieved assuming a reasonable disordered state. The calculated data for the Al/Si ordered alkali feldspars were applied to phase equilibrium calculations, i.e. calculating the Al/Si ordered alkali feldspar solvus. This solvus was then compared to the experimentally determined solvus finding good agreement. The solvus of the MgO-CaO binary was also constructed from DFT-based data and compared to the experimentally determined solvus, and the two were also in good agreement. Another application was the determination of the solvus in tremolite-glaucophane amphiboles (Ca2Mg5Si8O22(OH)2-Na2Mg3Al2Si8O22(OH)2). It was compared to solvi based on coexisting amphiboles found in eclogites and phase equilibrium experiments.

Dataset Information

Correlational Approach to Predict the Enthalpy of Mixing for Chloride Melt Systems.

Publications

Correlational Approach to Predict the Enthalpy of Mixing for Chloride Melt Systems.

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