Modified Lennard-Jones model
The modified Lennard-Jones model is given by (Eq. 2 ):
where , and . These parametrs are chosen so that the function , as well as the first derivative, is continuous both at and . These parameters have recently been recalculated with greater precision by Asano and Fuchizaki , leading to , , and .
- Jeremy Q. Broughton and George H. Gilmer "Molecular dynamics investigation of the crystal–fluid interface. I. Bulk properties", Journal of Chemical Physics 79 pp. 5095-5104 (1983)
- Yuta Asano and Kazuhiro Fuchizaki "Phase diagram of the modified Lennard-Jones system", Journal of Chemical Physics 137 174502 (2012)
- Note: due to a typographical error in the original ms, in Table I appears to be positive.
- M. V. Ushcats "Modified Lennard-Jones model: Virial coefficients to the 7th order", Journal of Chemical Physics 140 234309 (2014)
- M. V. Ushcats "Communication: Low-temperature approximation of the virial series for the Lennard-Jones and modified Lennard-Jones models", Journal of Chemical Physics 141 101103 (2014)