Simulation of nanoparticle thermal diffusion in dense gases and fluids by the molecular dynamics method

Abstract

This paper is devoted to the study of the thermal diffusion of nanoparticles in dense gases and fluids by the method of molecular dynamics with Rudyak–Krasnolutskii nanoparticle–molecule and Rudyak–Krasnolutskii–Ivanov nanoparticle–nanoparticle potentials. The thermal diffusion and binary diffusion coefficients were calculated with the help of the fluctuation-dissipation theorem. Nanofluids simulated consisted of argon as а carrier medium and aluminum nanoparticles. Dependences of the nanoparticle thermal diffusion and Soret coefficients on the particle diameter and volume concentration were derived. The thermal diffusion coefficient showed a significant dependence on the particle size for small nanoparticles (1–4 nm diameter).