This article deals with a molecular dynamics simulation of the diffusion of nanoparticles in dense gases and liquids using the Rudyak-Krasnolutskii nanoparticle- molecule potential. Interaction of molecules of the carrier fluid was described by the Lennard-Jones potential. The behavior of the nanoparticle velocity autocorrelation function was studied. It was shown by molecular dynamics simulation that the diffusion coefficient of small nanoparticles depended greatly on the nanoparticle material. Relations were obtained between the diffusion coefficient of nanoparticles and the nanoparticle radius and the temperature of the medium. These relationships differed from the corresponding Einstein relation for Brownian particles.

Molecular Dynamics Simulation of Nanoparticle Diffusion in Dense Fluids. Rudyak, V.Y., Krasnolutskii, S.L., Ivanov, D.A.: Microfluidics and Nanofluidics, 2011, 11[4], 501-6