Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid

Ian Bell, Richard Messerly, Monika Thol, Lorenzo Costigliola, Jeppe Dyre

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review


Rosenfeld proposed two different scaling
approaches to model the transport properties of fluids,
separated by 22 years, one valid in the dilute gas, and another
in the liquid phase. In this work, we demonstrate that these
two limiting cases can be connected through the use of a novel
approach to scaling transport properties and a bridging
function. This approach, which is empirical and not derived
from theory, is used to generate reference correlations for the
transport properties of the Lennard-Jones 12-6 fluid of
viscosity, thermal conductivity, and self-diffusion. This
approach, with a very simple functional form, allows for the
reproduction of the most accurate simulation data to within
nearly their statistical uncertainty. The correlations are used to confirm that for the Lennard-Jones fluid the appropriately scaled
transport properties are nearly monovariate functions of the excess entropy from low-density gases into the supercooled phase
and up to extreme temperatures. This study represents the most comprehensive metastudy of the transport properties of the
Lennard-Jones fluid to date.
TidsskriftJournal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
Udgave nummer29
Sider (fra-til)6345-6363
Antal sider19
StatusUdgivet - 26 jun. 2019

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