Characteristics of thermal conductivity in classical water models

TW Sirk and S Moore and EF Brown, JOURNAL OF CHEMICAL PHYSICS, 138, 064505 (2013).

DOI: 10.1063/1.4789961

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. (C) 2013 American Institute of Physics.

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