Non-equilibrium molecular dynamics calculation of thermal conductivity of flexible molecules: butane
- 20 April 1994
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 81 (6) , 1289-1295
- https://doi.org/10.1080/00268979400100881
Abstract
We introduce a new version of the Evans non-equilibrium molecular dynamics algorithm for thermal conductivity that can be applied to molecules with arbitrary internal degrees of freedom including rigid-body rotation. The algorithm is tested by calculating the thermal conductivity of a model butane fluid. It gives a value in good agreement with that obtained from the Green-Kubo formula evaluated at equilibrium and also with the experimental value.Keywords
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