Abstract <p>The physical properties of tritium were determined; its extraction from nuclear plants is required to prevent its penetration into the cooling system and reduce the release of isotopes into the environment. The structural, kinetic, and adsorption properties of compressed tritium containing the tungsten nanoparticle were calculated by ab initio molecular dynamics modeling in the temperature range of 293 ≤ <i>T</i> ≤ 2873 K. The first peak of the partial radial distribution function of W–³H decreases, and the self-diffusion coefficient of tritium continuously increases with temperature. A large number of peaks are present in the spectral density of atomic vibrations of the whole system over the entire temperature range under study. It was concluded that tritium has a high tendency to be adsorbed on the tungsten nanoparticle, and the temperature of the system is the main criterion of the level of this adsorption.</p>