About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
High-Throughput CALPHAD Screening of Multicomponent Molten Salt Phase Change Materials Using ChemApp for Python |
| Author(s) |
Philipp Keuter, Shivani Gonde, Rhys Jacob, Moritz to Baben |
| On-Site Speaker (Planned) |
Shivani Gonde |
| Abstract Scope |
The development of molten salt phase change materials (PCMs) for thermal energy storage is hindered by the enormous compositional space of multicomponent salt systems and the cost of experimental exploration. This work presents a new CALPHAD thermodynamic database and a high-throughput screening methodology for the Na⁺, K⁺, Mg²⁺, Ca²⁺ // Cl⁻, SO₄²⁻, CO₃²⁻, NO₃⁻ system. The database, developed in FactSage8.3 from critically assessed binary, ternary, and reciprocal subsystems, enables reliable extrapolation into higher-order composition space. Automated Gibbs energy minimization using ChemApp for Python together with grid-based composition sampling was applied to evaluate millions of multicomponent mixtures and identify eutectic and near-eutectic compositions with targeted melting temperatures and high latent heat. Selected candidates were experimentally validated to assess predictive accuracy. The proposed workflow demonstrates how computational thermodynamics can substantially reduce experimental effort while accelerating the discovery and optimization of molten salt PCMs for thermal energy storage and related molten salt technologies. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Phase Transformations, Computational Materials Science & Engineering |