NONEQUILIBRIUM MOLECULAR-DYNAMICS CALCULATION OF THERMAL-CONDUCTIVITYOF FLEXIBLE MOLECULES - BUTANE

Authors
DAIVIS PJ EVANS DJ
Citation
Pj. Daivis et Dj. Evans, NONEQUILIBRIUM MOLECULAR-DYNAMICS CALCULATION OF THERMAL-CONDUCTIVITYOF FLEXIBLE MOLECULES - BUTANE, Molecular physics, 81(6), 1994, pp. 1289-1295
Citations number
10
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
81
Issue
6
Year of publication
1994
Pages
1289 - 1295
Database
ISI
SICI code
0026-8976(1994)81:6<1289:NMCOT>2.0.ZU;2-U
Abstract
We introduce a new version of the Evans non-equilibrium molecular dyna mics algorithm for thermal conductivity that can be applied to molecul es with arbitrary internal degrees of freedom including rigid-body rot ation. 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 als o with the experimental value.