N-6 Lennard-Jones potential
From SklogWiki
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)
[edit] Melting point
An approximate method to locate the melting point is given in
[edit] References
- ↑ Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics 131 174504 (2009)
- ↑ Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics 134 054120 (2011)
- ↑ J. M. G. Sousa, A. L. Ferreira, and M. A. Barroso "Determination of the solid-fluid coexistence of the n − 6 Lennard-Jones system from free energy calculations", Journal of Chemical Physics 136 174502 (2012)
- Related reading
