SAMMA Laboratory Scientists participated in the 37th Conference on Computational Physics (CCP 2026) in South Korea

Grigory Smirnov, Vladimir Stegailov, Nikolay Kondratyuk and Evgeny Tararushkin made presentations at the 37th International Conference on Computational Physics (CCP 2026), held from August 9 to 14 in Seoul.

The conference was attended by 482 people from 18 countries.
Evgeny Tararushkin, our senior researcher, was awarded the Best Poster Award. In the work performed using the methods of electron density functional theory (DFT), the dynamics and vibrational spectra of water molecules in three types of double layered hydroxides (AFm phases) were studied in detail: chloride, sulfate, and carbonate.
The key result of the study showed a fundamental difference in the behavior of water: in the chloride phase, water molecules exhibit the mobility characteristic of liquid water, whereas in the carbonate phase, water corresponds to an "ice-like" state. These theoretical conclusions are in excellent agreement with experimental data on solubility: the chloride phase is the least stable, and the carbonate phase is the most stable. Thus, the paper reveals for the first time the molecular mechanism that determines the stability of these compounds. The obtained results are verified by comparison with experimental data on solubility and allow us to predict the sorption properties and stability of double layered hydroxides. Considering the use of AFm phases as matrices for the immobilization of radionuclides and as components of cement stone, the revealed patterns are of high importance for the development of materials with specified performance properties.