Correlational Approach to Predict the Enthalpy of Mixing for Chloride Melt Systems
Makaleler > Tam Makale · 2021
Yazarlar: Juliano Schorne-Pinto, Jacob A. Yingling, Matthew S. Christian, Amir M. Mofrad, Mahmut Ali Asker ASLANİ, Theodore M. Besmann
ACS Omega, Uluslararası, Wos, 2021, cilt 7, ss 362-371
Özet
High Resolution Image Download MS PowerPoint Slide 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–UCl 3 and KCl–UCl 3 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–UCl 3 and AkCl–PuCl 3 systems, the results from which have facilitated the accurate thermodynamic modeling of these and other AkCl–AnCl 3 /LnCl 3 systems. The resultant assessed Gibbs energy functions and models have been incorporated in the Molten Salt Thermal Properties Database–Thermochemical (MSTDB-TC).