Электронный каталог

Статья

Romanova, K.A.
Multiscale Computational Design and Experimental Validation of Mesogenic Lanthanide(III) Complexes for Advanced Optoelectronic Materials / K.A.Romanova, N.M.Chtchelkatchev, Yu.G.Galyametdinov. – Text : electronic // Journal of Molecular Liquids. – 2026. – Vol. 446. – P. 129239. – URL: https://doi.org/10.1016/j.molliq.2026.129239. – Bibliogr.: 84.

Quantum-chemical simulations of the lanthanide(III) (Ln(III)) complexes with unique structural, liquid-crystalline (LC), optical, and magnetic properties are conducted to identify the optimal components of polyfunctional materials. However, the intricate correlations among their structure, composition, and behavior, along with their dependence on external factors, hinder their practical application. In this work, we investigated the structural properties and LC organization of Ln(III) complexes with substituted β-diketones and Lewis bases using density functional theory, machine learning models, and molecular dynamics simulations. Ten Ln(III) complexes with several ions (La, Nd, Sm, Eu, Gd, Tb, Ho, Er, Yb, Lu) were simulated to study correlations between their structural properties and LC behavior. For the first time, machine learning models were employed to enhance molecular dynamics simulations of LC Ln(III) complexes, and the computational results were compared with experimental data. This complex approach demonstrates that the ionic radius of Ln(III) primarily controls the thermodynamic parameters and temperatures of phase transitions, whereas the ligand environment and geometric anisotropy determine the emergence of LC properties. Additionally, the Voronoi-Dirichlet polyhedral approach was applied to analyze the first coordination sphere and intermolecular interaction forces. The volumes and radii of these polyhedra were found to correlate with LC phase transition parameters. The developed computational protocol provides a robust predictive tool for the multiscale simulation of complex structures and polyatomic systems for materials science, the rational design and discovery of novel lanthanide-based functional materials with controlled supramolecular organization, the next-generation luminescent materials for displays, sensors, lasers and other optoelectronic devices.



Спец.(статьи,препринты) = С 44 - Аналитическая химия
Спец.(статьи,препринты) = С 17 к - Расчеты по молекулярной динамике. Численное моделирование физических задач
Спец.(статьи,препринты) = Ц 849 - Искусственный интеллект. Теория и практика
ОИЯИ = ОИЯИ (JINR)2026
Ключевых слов = 26/026