Exp-6 potential
From SklogWiki
The exp-6 potential is given by (Eq. 1 in
\[ \Phi_{12}(r) = \frac{\epsilon}{1-6/\alpha} \left[ \left( \frac{6}{\alpha} \right) \exp \left[ \alpha \left( 1-\frac{r}{\sigma} \right) \right] - \left( \frac{\sigma}{r}\right)^6 \right] \]
where
- \(r := |\mathbf{r}_1 - \mathbf{r}_2|\)
- \( \Phi_{12}(r) \) is the intermolecular pair potential between two particles or sites
- \( \sigma \) is the value of \(r\) at which \( \Phi_{12}(r)=0\)
- \( \epsilon \) is the well depth (energy)
- \(\alpha\) is the "steepness" of the repulsive energy
[edit] Melting point
An approximate method to locate the melting point is given in
[edit] See also
[edit] References
- ↑ Edward A. Mason "Transport Properties of Gases Obeying a Modified Buckingham (Exp‐Six) Potential", Journal of Chemical Physics 22 pp. 169-186 (1954)
- ↑ Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics 134 054120 (2011)
- ↑ Sergey A. Khrapak and Franz Saija "Application of phenomenological freezing and melting indicators to the exp-6 and Gaussian core potentials", Molecular Physics 109 pp. 2417-2421 (2011)
Related reading
- Marvin Ross and Berni Alder "Shock Compression of Argon. II. Nonadditive Repulsive Potential", Journal of Chemical Physics 46 pp. 4203-4210 (1967)
- Marvin Ross and F. H. Ree "Repulsive forces of simple molecules and mixtures at high density and temperature", Journal of Chemical Physics 73 pp. 6146-6152 (1980)
