  The aim of this study is to understand deeper the thermal diffusion transport
process (Ludwig-Soret effect) at the microscopic level. For that purpose, the
recently developed reverse nonequilibrium molecular dynamics method was used to
calculate Soret coefficients of various systems in a systematic fashion. We
studied binary Lennard-Jones (LJ) fluids near the triple point (of one of the
components) in which we separately changed the ratio of one of the LJ
parameters mass, atomic diameter and interaction strength while keeping all
other parameters fixed and identical. We observed that the magnitude of the
Soret coefficient depends on all three ratios. Concerning its sign we found
that heavier species, smaller species and species with higher interaction
strengths tend to accumulate in the cold region whereas the other ones
(lighter, bigger or weaker bound) migrate to the hot region of our simulation
cell. Additionally, the superposition of the influence of the various
parameters was investigated as well as more realistic mixtures. We found that
in the experimentally relevant parameter range the contributions are nearly
additive and that the mass ratio often is the dominating factor.
