Properties and Structure of Atomic and Molecular Liquids in Atomistic Modeling (based on doctoral thesis)

The presentation is devoted to the development of atomistic modeling methods ranging from atomic fluids (dense hydrogen fluid, metal melts) to molecular systems (aqueous solutions of organic compounds, mixtures of organic substances). The work employs models of varying complexity: accounting for quantum nuclear effects, ab initio calculations, machine-learned potentials, and classical interatomic interaction potentials. For the studied fluids, local structure, equations of state, and dynamic properties are calculated with the establishment of correlations between them. Theoretical results are verified by comparison with experimental data and later publications. The application of the methodology to various systems demonstrates the universality of the proposed approach.