Thermal conductivity of ethanol.
We present a factorization of the Ewald sum permitting efficient computation of the reciprocal space part of the molecular representation for the heat flux vector. We use the derived expression to evaluate thermal conductivity of a model of ethanol at several near-ambient state points.
Petravic
Janka
J
Research School of Chemistry, The Australian National University, Canberra ACT 0200, Australia.