N-6 Lennard-Jones potential

The n-6 Lennard-Jones potential is a variant the more well known Lennard-Jones model (or from a different point of view, a particular case of the Mie potential). The potential is given by :

$\Phi _{12}(r)=\epsilon \left({\frac {n}{n-6}}\right)\left({\frac {n}{6}}\right)^{\frac {6}{n-6}}\left[\left({\frac {\sigma }{r}}\right)^{n}-\left({\frac {\sigma }{r}}\right)^{6}\right]$

where

• $r:=|\mathbf {r} _{1}-\mathbf {r} _{2}|$
• $\Phi _{12}(r)$ is the intermolecular pair potential between two particles, "1" and "2".
• $\sigma$ is the diameter (length), i.e. the value of $r$ at which $\Phi _{12}(r)=0$
• $\epsilon$ is the well depth (energy)

Melting point

An approximate method to locate the melting point is given in . See also .

References

Related reading

• Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics 135 084513 (2011)
• Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics 143 114504 (2015)
• Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Loren Schwiebert, and Jeffrey J. Potoff "Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes", Journal of Chemical Engineering Data 62 1806–1818 (2017)
• Mohammad Soroush Barhaghi, Jason R. Mick, and Jeffrey J. Potoff "Optimised Mie potentials for phase equilibria: application to alkynes", Journal of Molecular Physics 115 1378-1388 (2017)
• Richard A. Messerly, Michael R. Shirts, and Andrei F. Kazakov "Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field", Journal of Chemical Physics 149 114109 (2018)