Transport Properties of the Simple Lennard-Jones/Spline Fluid I: Binary Scattering and High-Accuracy Low-Density Transport Coefficients
Peer reviewed, Journal article
Published version
Permanent lenke
https://hdl.handle.net/11250/2686383Utgivelsesdato
2020Metadata
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- Institutt for kjemi [1402]
- Publikasjoner fra CRIStin - NTNU [38576]
Originalversjon
10.3389/fphy.2020.00271Sammendrag
Inspired by recent work on the thermodynamic properties of the Lennard-Jones/spline (LJ/s) fluid [1], we have considered the transport properties of the simple LJ/s fluid. The binary scattering problem for LJ/s particles was solved numerically, and results were compared to the untruncated LJ fluid. The scattering dynamics are affected both by the restricted range of the LJ/s potential, and the stronger attraction between LJ/s particles at distances between the inflection point of the potential and the cutoff range. At small relative kinetic energies, it was found that the scattering cross section of the LJ/s particles is much smaller than that of the LJ particles. The shear viscosity, thermal conductivity, and the self-diffusion coefficient were calculated from the scattering cross sections by the Chapman-Enskog method, and a six-parameter equation with a worst case accuracy of roughly 1% over the temperature interval [0.1, 1000] in LJ units is provided. The smaller scattering cross section at low kinetic energies leads to transport coefficients of the LJ/s fluid to be greater than those of the LJ fluid at low temperatures, and were all found to be roughly 50% greater at T = 0.1, which is the lowest temperature considered