  In this work, a new algorithm is proposed to compute single particle
(infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics
simulations through the estimation of the thermophoretic force that applies on
a solute particle. This scheme is shown to provide consistent results for
simple Lennard-Jones fluids and for model nanofluids (spherical non-metallic
nanoparticles + Lennard-Jones fluid) where it appears that thermodiffusion
amplitude, as well as thermal conductivity, decrease with nanoparticles
concentration. Then, in nanofluids in the liquid state, by changing the nature
of the nanoparticle (size, mass and internal stiffness) and of the solvent
(quality and viscosity) various trends are exhibited. In all cases the single
particle thermodiffusion is positive, i.e. the nanoparticle tends to migrate
toward the cold area. The single particle thermal diffusion 2 coefficient is
shown to be independent of the size of the nanoparticle (diameter of 0.8 to 4
nm), whereas it increases with the quality of the solvent and is inversely
proportional to the viscosity of the fluid. In addition, this coefficient is
shown to be independent of the mass of the nanoparticle and to increase with
the stiffness of the nanoparticle internal bonds. Besides, for these
configurations, the mass diffusion coefficient behavior appears to be
consistent with a Stokes-Einstein like law.
