On the interpretation of chemical potentials computed from equilibrium thermodynamic codes: Applications to molten salts

Development of a Gibbs Energy Minimiser for the MOOSE-based Corrosion Modelling App Yellowjacket and Validation of MSTDB

“…The keyword 'exclude' can be employed at the series level to specify a list of gas species to be ignored when computing partial or total pressures. This can be helpful in suppressing numerical issues that can arise due to the under-determined nature of many molten salt calculations [47]. The 'exclude' keyword has been employed sparingly in the test database.…”

“…Development of Thermochimica and Optima is ongoing, and performance enhancements in both would improve the efficiency and reliability of MSTDB-TC quantitative testing. The numerical difficulties associated with equilibrium calculations on stoichiometric salt mixtures have been discussed in the literature [47]. While Thermochimica now (optionally) employs a technique which applies very small noise to the species stoichiometries to alleviate the worst of these issues, the presence of some tests (particularly in the chloride database) that fail to converge in both Thermochimica and FactSage suggest that there remains room for improvement.…”