-The microscopic collective dynamics of liquid aluminum near the melting temperature has been studied using two independent methods: first, using a theoretical approach developed in terms of the ZwanzigMori formalism and based on Bogolyubov's idea of reduced description of relaxation processes in liquids; second, using molecular dynamics simulation. The X-ray inelastic scattering spectra obtained with the theoretical approach and computer simulation are compared with experimental data. The high-frequency acoustic excitations that appear on microscopic spatial scales in liquid aluminum are found to be mainly caused by two-, three-, and four-particle interactions.

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-A study of the microdynamics of supercooled liquids and glasses is executed through calculations of the dynamic structure factor S ( k , ω ). The theory developed on the basis of a self-consistent approach in the framework of the memory function formalism is applied to define the frequency spectra ( m / k B T ) S ( k , ω ) of supercooled argon at the temperature T = 5 K for the wavenumber region from 2 to 8.5nm -1 . The results obtained are in good agreement with the molecular dynamics simulation data.

Currently, much attention of the scientific community and the gas industry is focused on the structural, physical and thermodynamic properties of gas hydrates. This interest is explained by the fact that there is a prospect of using natural gas hydrates as a new fuel source. This article presents the results obtained during the first-principle molecular dynamic study of the thermal and electronic properties of hydrates. For hydrates of methane with cubic sI and hexagonal sH configurations, the average heat capacity Cv was computed. The densities of electronic states are studied for filled and unfilled configurations of sI and sH hydrates. The spectra of electron energy were calculated for sI hydrate, which has unfilled molecular cages. Also, for methane and ethane hydrates, the binding energies between the framework and the gas molecule are calculated.