Thermal conductivity of the Lennard-Jones chain fluid model.
Nonequilibrium molecular dynamics simulations have been performed to estimate, analyze, and correlate the thermal conductivity of a fluid composed of short Lennard-Jones chains (up to 16 segments) over a large range of thermodynamic conditions. It is shown that the dilute gas contribution to the thermal conductivity decreases when the chain length increases for a given temperature. In dense states, simulation results indicate that the residual thermal conductivity of the monomer increases strongly with density, but is weakly dependent on the temperature. Compared to the monomer value, it has been noted that the residual thermal conductivity of the chain was slightly decreasing with its length. Using these results, an empirical relation, including a contribution due to the critical enhancement, is proposed to provide an accurate estimation of the thermal conductivity of the Lennard-Jones chain fluid model (up to 16 segments) over the domain 0.8<or=T*<or=6 and 0<or=rho<or=1. Additionally, it has been noted that all reduced thermal conductivity values of the Lennard-Jones chain fluid model merge on the same "universal" curve when plotted as a function of the excess entropy. Furthermore, it is shown that the reduced configurational thermal conductivity of the Lennard-Jones chain fluid model is approximately proportional to the reduced excess entropy for all fluid states and all chain lengths.
Galliero
Guillaume
G
Laboratoire des Fluides Complexes, UMR-5150, CNRS and TOTAL, Université de Pau et des Pays de l'Adour, BP 1155, F-64013 Pau Cedex, France. guillaume.galliero@univ-pau.fr
Boned
Christian
C
D003198:Computer Simulation; D044085:Microfluidics / Q000379:methods*; D008956:Models, Chemical; D011108:Polymers / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry*; D013814:Thermal Conductivity
D011108:Polymers; D012996:Solutions