New Article by Scientists from the Department of Physics Uses Computer Modeling to Understand Materials for Future Nuclear Reactors
A team of scientists from the Department of Physics at the Faculty of Science, UJEP, Mgr. Pavlína Mimrová, Dr. Jan Dočkal, and Assoc. Prof. Filip Moučka, have published a new article in the scientific journal The Journal of Chemical Physics, focusing on the thermochemical properties of molten and crystalline alkali metal halide salts.
The team performed extensive molecular simulations using so-called polarizable interaction models, which describe the forces between ions and were recently developed at the Department of Physics, Faculty of Science, UJEP. The simulation results for the properties of both molten and crystalline salts were in excellent agreement with existing experimental data, across a wide temperature range from 24 °C to 1426 °C. The simulations also made it possible to accurately predict the properties of those salts for which experimental data are currently unavailable. These substances and conditions are key for modern technologies, such as molten salt nuclear reactors and energy storage systems from solar power plants.
This study is part of the doctoral dissertation of Pavlína Mimrová, a Ph.D. student in the Computer Modeling in Science and Technology program, and serves as an excellent example of how modern computer modeling is pushing the boundaries of scientific knowledge.
Mimrová, P., Dočkal, J., & Moučka, F. (2025). Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields. The Journal of Chemical Physics, 163(5). https://doi.org/10.1063/5.0282149
