title: Characteristics of thermal conductivity in classical water models.
abstract: The thermal conductivities of common water models are compared using equilibrium (EMD) and non-equilibrium molecular dynamics (NEMD) simulation. A complete accounting for electrostatic contributions to the heat flux was found to resolve the previously reported differing results of NEMD and EMD Green-Kubo measurements for the extended simple point-charge (SPC/E) model. Accordingly, we demonstrate the influence of long-range electrostatics on the thermal conductivity with a simple coulomb cutoff, Ewald summation, and by an extended particle-particle particle-mesh method. For each water model, the thermal conductivity is computed and decomposed in terms of frequency-dependent thermodynamic and topological contributions. The rigid, three-site SPC, SPC/E, and transferable intermolecular potential (TIP3P-Ew) water models are shown to have similar thermal conductivity values at standard conditions, whereas models that include bond stretching and angle bending have higher thermal conductivities.
authors: Macromolecular Science and Technology Branch, U.S. Army Research Laboratory, Aberdeen, Maryland 21005, USA. tim.sirk@us.army.mil
authors: Timothy W
authors: TW
authors: Sirk
authors: Stan
authors: S
authors: Moore
authors: Eugene F
authors: EF
authors: Brown