Pavlína Mimrová successfully defended her dissertation on molecular simulations
On September 10, 2025, Pavlína Mimrová successfully defended her dissertation and was awarded her doctoral degree in Computational Modeling in Science and Engineering.
Her dissertation, “Molecular Simulations of Electrolytes: From Icy Hydrates to Hot Gases,” focused on the systematic study of alkali metal halides across various thermodynamic phases. She used molecular simulations and the DLM/2022-BK3 polarizable models, which were developed at the Faculty of Science, UJEP. The research included a detailed analysis of aqueous solutions, crystalline hydrates, anhydrous crystals, and melts.
The results confirmed the high reliability of these models in predicting important properties such as mechanical, thermochemical, and structural characteristics, as well as melting and solubility temperatures. The findings of her work not only confirm the models’ ability to reliably describe the physical properties of individual phases but also their transferability for studying equilibria between them. These results were published in four articles in international journals.
We congratulate Dr. Pavlína Mimrová on successfully completing her studies and wish her much luck and success in her future career!
