High-density equation of state for a two-dimensional Lennard-Jones solid

We present a new equation of state for a two-dimensional Lennard-Jones (2D LJ-EOS) solid at high densities, ρ2D*≥0.9. The new 2D LJ-EOS is of analytic form, consisting of a zero-temperature contribution and vibrational contributions up to and including the second anharmonic term. A detailed analysis...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-05, Vol.148 (17), p.174505-174505
Main Authors: Shi, Kaihang, Gu, Kai, Shen, Yifan, Srivastava, Deepti, Santiso, Erik E., Gubbins, Keith E.
Format: Article
Language:English
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Summary:We present a new equation of state for a two-dimensional Lennard-Jones (2D LJ-EOS) solid at high densities, ρ2D*≥0.9. The new 2D LJ-EOS is of analytic form, consisting of a zero-temperature contribution and vibrational contributions up to and including the second anharmonic term. A detailed analysis of all contributing terms is performed. Comparisons between the 2D LJ-EOS and Monte Carlo simulation results show that the 2D LJ-EOS is very accurate over a wide range of temperatures in the high-density region. A criterion to find the temperature range over which the 2D LJ-EOS is applicable at a certain density is derived. We also demonstrate an application of the equation of state to predict an effective tangential pressure for the adsorbed contact layer near the wall in a slit-pore system. Tangential pressures predicted by this “2D-route” are found to be in qualitative agreement with those found by the more traditional virial route of Irving and Kirkwood.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5029488