Thermodynamic Scaling of the Shear Viscosity of Lennard-Jones Chains of Variable Rigidity
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E2s UPPA, Laboratoire de Mathématiques et de leurs Applications de Pau, UMR5142, CNRS, Université de Pau et des Pays de l’Adour, 64000 Pau, France
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Institute of Fundamental and Applied Sciences, Duy Tan University, Da Nang 550000, Vietnam
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E2s UPPA, Laboratoire des Fluides Complexes et Réservoirs, UMR5150, CNRS, TotalEnergies, Université de Pau et des Pays de l’Adour, 64000 Pau, France
*
Author to whom correspondence should be addressed.
Academic Editor: Enrico Bodo
Liquids 2021, 1(1), 96-108; https://doi.org/10.3390/liquids1010008
Received: 8 November 2021
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Revised: 26 November 2021
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Accepted: 2 December 2021
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Published: 9 December 2021
(This article belongs to the Section Physics of Liquids)
In this work, the thermodynamic scaling framework has been used to emphasize the limitations of fully flexible coarse grained molecular models to yield shear viscosity of real liquids. In particular, extensive molecular dynamics simulations have confirmed that, while being reasonable to describe the viscosity of short normal alkanes, the fully flexible Lennard-Jones and Mie chains force fields are inadequate to capture the density dependence of shear viscosity of medium to long alkanes. In addition, it is shown that such a weakness in terms of coarse grained molecular models can be readily quantified by using the thermodynamic scaling framework. As a simple alternative to these force fields, it is demonstrated that the insertion of a variable intramolecular rigidity in the Lennard-Jones chains model exhibits promising results to model medium to long chain-like real fluids from both thermodynamic and viscosity points of view.
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Keywords:
molecular dynamics; Lennard-Jones chains; rigidity; shear viscosity; thermodynamic scaling
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MDPI and ACS Style
Delage Santacreu, S.; Hoang, H.; Khennache, S.; Galliero, G. Thermodynamic Scaling of the Shear Viscosity of Lennard-Jones Chains of Variable Rigidity. Liquids 2021, 1, 96-108. https://doi.org/10.3390/liquids1010008
AMA Style
Delage Santacreu S, Hoang H, Khennache S, Galliero G. Thermodynamic Scaling of the Shear Viscosity of Lennard-Jones Chains of Variable Rigidity. Liquids. 2021; 1(1):96-108. https://doi.org/10.3390/liquids1010008
Chicago/Turabian StyleDelage Santacreu, Stephanie, Hai Hoang, Samy Khennache, and Guillaume Galliero. 2021. "Thermodynamic Scaling of the Shear Viscosity of Lennard-Jones Chains of Variable Rigidity" Liquids 1, no. 1: 96-108. https://doi.org/10.3390/liquids1010008
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