Thermal conductivity of the Lennard-Jones fluid: an empirical correlation.

Mathilde Bugel (1) , Guillaume Galliero (2, 3)

1 TREFLE - Transferts, écoulements, fluides, énergétique
2 TEFC - Thermodynamique et Energétique des fluides complexes
3 LETEM - Laboratoire d'Etudes des Transferts d'Energie et de Matière

In this work, is presented an empirical correlation on the thermal conductivity of the Lennard-Jones fluid based on extensive non-equilibrium molecular dynamics simulations results (103 points). Finite size and cutoff radius effects are investigated and taken into account to develop the correlation. This last, composed of low density, residual and critical enhancement contributions, is built for a wide range of thermodynamics states, even at the vicinity of the critical point, and yields an average absolute deviation of 1.29 % compared to our simulations. In addition, a careful analysis of the different contributions to the microscopic flux is carried out which sheds light on the underlying mechanism of the results. Finally, are discussed the limitations of the proposed model when applied to real simple fluids and mixtures using a standard corresponding states scheme and the van der Waals one-fluid approximation.

Domaines: Chimie-Physique [physics.chem-ph]; Milieux fluides et réactifs

Mathilde Bugel, Guillaume Galliero. Thermal conductivity of the Lennard-Jones fluid: an empirical correlation.. Chemical Physics, 2008, 352 (1-3), pp.249-257. ⟨10.1016/j.chemphys.2008.06.013⟩. ⟨hal-00322156⟩