Exp-6 potential

2011-04-13T15:31:24Z

158.195.19.140:

The '''exp-6 potential''' is given by (Eq. 1 in <ref>[http://dx.doi.org/10.1063/1.1740026 Edward A. Mason "Transport Properties of Gases Obeying a Modified Buckingham (Exp‐Six) Potential", Journal of Chemical Physics '''22''' pp. 169-186 (1954)]</ref>):

:<math> \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] </math>

where
* <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math>
* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites''
* <math> \sigma </math> is the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math>
* <math> \epsilon </math> is the well depth (energy)
* <math>\alpha</math> is the "steepness" of the repulsive energy
==Melting point==
An approximate method to locate the melting point is given in <ref>[http://dx.doi.org/10.1063/1.3552948 Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics '''134''' 054120 (2011)]</ref>.
==See also==
*[[Buckingham potential]]
*[[Lennard-Jones model]]
==References==
<references/>
'''Related reading'''
*[http://dx.doi.org/10.1063/1.1840523 Marvin Ross and Berni Alder "Shock Compression of Argon. II. Nonadditive Repulsive Potential", Journal of Chemical Physics '''46''' pp. 4203-4210 (1967)]
*[http://dx.doi.org/10.1063/1.440106 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)]
[[category: models]]

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Exp-6 potential