Molecular dynamics simulations of momentum and thermal diffusion properties of near-critical argon along isobars

J Nichele and I Borges and AB Oliveira and LS Alves, JOURNAL OF SUPERCRITICAL FLUIDS, 114, 46-54 (2016).

DOI: 10.1016/j.supflu.2016.04.004

Three basic diffusion properties of argon - shear viscosity, bulk viscosity and thermal conductivity - were studied in the neighborhood of the critical point using molecular dynamics (MD) and the Lennard-Jones potential energy function. MD simulations were performed along the 1.0P(c), and 1.2P(c) isobars. Green-Kubo relations and a Lennard-Jones pair potential were used. Four different sets of Lennard-Jones parameters were used. A comparison of computed shear viscosity and thermal conductivity values with data available from the National Institute of Standards and Technology (NIST) displayed a good agreement. Results for bulk viscosity indicated that values of this property cannot be neglected in this thermodynamic region, a result that violates the traditional and much-assumed Stokes hypothesis in classical fluid mechanics. Furthermore, it was shown that in the neighborhood of the critical region the bulk viscosity can have larger values than the shear viscosity. (C) 2016 Elsevier B.V. All rights reserved.

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