Date of Award

Fall 2022

Document Type

Open Access Dissertation


Mechanical Engineering

First Advisor

Theodore Besmann


The Molten Salt Thermal Properties Database – Thermochemical (MSTDB-TC) is a validated open-source database for thermochemical modeling of molten salt reactor (MSR) relevant fluoride and chloride salt systems. The database has been created and populated by leveraging available models from literature as well as completing novel system assessments. The development and contents of the MSTDB-TC v1.2 initial release are detailed along with various system assessments performed in the course of the work. The database utilizes a major strength of the CALPHAD thermodynamic modeling method. This is the ability to estimate higher-order system behavior by combining modeled lower-order systems, which can be reasonably extrapolated to predict higher-order system behavior in lieu of experimental data. A major focus of this work is the reassessment of UF4 systems using newly developed multi-CN endmembers, which allows for modeling and implementation of the CsF-UF4 system.

The MSTDB-TC is well suited for many potential MSR modeling applications, which include estimation of melting point, precipitate phases, vapor pressures, and corrosion potentials for complex multi-component compositions arising from reactor operation. This provides a valuable resource for the MSR community spanning reactor design, safety analysis, and even operations. To ensure accuracy, each version of the database undergoes an independent QA review prior to public release. This review verifies the proper reproduction of available phase equilibria and/or phase diagrams foreach modeled system. Also provided within the database are Excel data package files provided for each modeled system with linked references to facilitate traceability for model parameters and pure compound values used in the database. The MSTDB-TC is a growing project with additional systems of interest planned for assessment and implementation as well as opportunities for improvement of existing systems. Updates to the database are released periodically with such additions and improvements.