Publication: Molecular theory of thermal conductivity of the Lennard-Jones ï¬uid
All || By Area || By Year| Title | Molecular theory of thermal conductivity of the Lennard-Jones ï¬uid | Authors/Editors* | Afshin Eskandari Nasrabad, Rozita Laghaei, Byung Chan Eu |
|---|---|
| Where published* | The Journal of Chemical Physics |
| How published* | Journal |
| Year* | 2006 |
| Volume | 124 |
| Number | |
| Pages | 084506 |
| Publisher | AIP |
| Keywords | |
| Link | |
| Abstract |
In this paper the thermal conductivity of the Lennard-Jones ï¬uid is calculated by applying the combination of the density-ï¬uctuation theory, the modiï¬ed free volume theory of diffusion, and the generic van der Waals equation of state. A Monte Carlo simulation method is used to compute the equilibrium pair-correlation function necessary for computing the mean free volume and the coefï¬cient in the potential-energy and virial contributions to the thermal conductivity. The theoretical results are compared with our own molecular dynamics simulation results and with those reported in the literature. They agree in good accuracy over wide ranges of density and temperature examined in molecular dynamics simulations. Thus the combined theory represents a molecular theory of thermal conductivity of the Lennard-Jones ï¬uid and by extension simple ï¬uids, which enables us to compute the nonequilibrium quantity by means of the Monte Carlo simulations for the equilibrium pair-correlation function. |
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