modified Benedict–Webb–Rubin — Lennard-Jones particles
This noncubic EOS [1] describes the behaviour of the Lennard-Jones fluid. Its functional form – a modified BWR EOS – is the same as for for the Nicolas EOS [2] and the sphere contribution of the EOS of Johnson et al. [3, 4]. It has, however, an improved set of coefficients.
Users interested in the accurate representation of the LJ 12/6 EOS should also consider the EOSs of Kolafa and Nezbeda, Quiñones-Cisneros, Mecke et al., or Thol et al.. For 2-center LJ molecules, the EOS of Lísal et al. can be recommended.
The critical compression factor of this EOSs is somewhat too high (0.313) when compared with the behaviour of real molecules.
adjustable parameters: 2
The ThermoC parameters are
T* = ε/kB and
v* = NAσ3.
[1] H.-O. May and P. Mausbach, Phys. Rev. E 8 (2012) 031201.
[2] J. J. Nicolas, K. E. Gubbins, W. B. Streett, and D. J. Tildesley, Mol. Phys. 37 (1979) 1429–1454.
[3] J. K. Johnson, J. A. Zollweg, K. E. Gubbins, Mol. Phys. 78 (1993) 591–618.
[4] J. K. Johnson, E. A. Müller, K. E. Gubbins, J. Phys. Chem. 98 (1994) 6413–6419.
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