Molecular dynamics simulation of nanoparticle diffusion in dense fluids
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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 is described by the Lennard-Jones potential. The behavior of the nanoparticle velocity autocorrelation function is studied. It is shown by molecular dynamics simulation that the diffusion coefficient of small nanoparticles depends greatly on the nanoparticle material. Relations are obtained between the diffusion coefficient of nanoparticles and the nanoparticle radius and the temperature of the medium. These relations differ from the corresponding Einstein relation for Brownian particles.
KeywordsVelocity autocorrelation function Nanoparticle Diffusion coefficient Temperature dependence Nanofluid
This study was supported in part by the Russian Foundation for Basic Research (grant no. 10-01-00074) and the Federal Special Program “Scientific and scientific-pedagogical personnel of innovative Russia in 2009–2013” (contracts nos. P230 and 14.740.11.0579).
- Rapaport DC (2005) The art of molecular dynamics simulation. Cambridge University Press, CambridgeGoogle Scholar
- Reid RC, Prausnitz JM, Poling BE (1987) The properties of gases and liquids. McGraw-Hill Book Company, New YorkGoogle Scholar
- Rudyak VYa, Krasnolutskii SL (1999) The interaction potential of dispersed particles with carrier gas molecules. In: Proceedings of the 21st international symposium on rarefied gas dynamics, vol 1. Cépadués-Éditions, Toulouse, pp 263–270Google Scholar