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 :

${\mathrm{\Phi }}_{12}(r)=ϵ(\frac{n}{n-6}){(\frac{n}{6})}^{\frac{6}{n-6}}[{(\frac{\sigma }{r})}^n-{(\frac{\sigma }{r})}^6]$

where

• $r:=|{\mathbf{r}}_1-{\mathbf{r}}_2|$
• ${\mathrm{\Phi }}_{12}(r)$ is the intermolecular pair potential between two particles or sites
• $\sigma$ is the diameter (length), i.e. the value of $r$ at which ${\mathrm{\Phi }}_{12}(r)=0$
• $ϵ$ is the well depth (energy)

Melting point

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

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)