Correlational Approach to Predict the Enthalpy of Mixing for Chloride Melt Systems.
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ABSTRACT: 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 approach. This semiempirical method has computationally reproduced the behavior of NaCl-UCl3 and KCl-UCl3 systems, providing Δmix 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 |
REPOSITORIES: biostudies-literature
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