The van der Waals one-fluid model for viscosity in Lennard–Jones fluids: Influence of size and energy parameters |
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| Institution: | 1. Laboratoire d’Etude des Transferts d’Energie et de Matière (EA 2546), Université de Marne-la-Vallée, 5 Boulevard Descartes, Champs sur Marne, F-77454 Marne la Vallée Cedex, France;2. Laboratoire des Fluides Complexes (UMR-5150), Université de Pau et des Pays de l’Adour, BP 1155, F-64013 Pau Cedex, France;3. TOTAL, CSTJF, Avenue Larribau, F-64018 Pau, France;1. Jagiellonian University, Faculty of Chemistry, Ingardena 3, 30-060 Kraków, Poland;2. Jerzy Haber Institute of Catalysis and Surface Chemistry, PAS, Niezapominajek 8, 30-239 Kraków, Poland;1. Division of Energy Science/Energy Engineering, Lulea University of Technology, 97187 Lulea, Sweden;2. Laboratory for Thermodynamics, Department of Biochemical and Chemical Engineering, TU Dortmund, Dortmund, Germany;1. Department of Physics, Imperial College London, London, SW7 2BB, United Kingdom;2. Department of Chemistry, Imperial College London, London, SW7 2AZ, United Kingdom;3. Department of Mathematics, Imperial College London, London, SW7 2AZ, United Kingdom |
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| Abstract: | This work aims to estimate the limitations of the van der Waals one-fluid (vdW1) approximation in the prediction of the viscosity of Lennard–Jones (LJ) mixtures. To do so, non-equilibrium molecular dynamics simulations have been performed. Results on mixtures have been compared to those of their equivalent pure fluids (in the sense of the vdW1 model). Several systems (146 configurations) are studied, which are composed of binary and ternary mixtures in various thermodynamic states and for different combining rules. In a first step, deviations induced separately by LJ molecular parameters (size or energy) have been analyzed. It is shown that the vdW1 model is well designed for the energy parameter in every configuration. On the contrary, for the size parameter, deviations induced by this one-fluid approach are shown to be large in dense state and low temperature systems. In a second step, the coupling effects of the LJ size and energy parameters with the mass are studied. It appears that an accurate one-fluid approximation for viscosity should involve a coupling between the mass and the size parameters in its formulation (which is not the case with the vdW1 model) but not between the mass and the energy. |
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