Exp-6 potential: Difference between revisions

Revision as of 10:56, 17 February 2014

The exp-6 potential is given by (Eq. 1 in ^[1]):

Φ_{12} (r) = \frac{ϵ}{1 - 6 / α} [(\frac{6}{α}) \exp [α (1 - \frac{r}{σ})] - {(\frac{σ}{r})}^{6}]

where

$r : = | r_{1} - r_{2} |$
$Φ_{12} (r)$ is the intermolecular pair potential between two particles or sites
$σ$ is the value of $r$ at which $Φ_{12} (r) = 0$
$ϵ$ is the well depth (energy)
$α$ is the "steepness" of the repulsive energy

An approximate method to locate the melting point is given in ^[2]. See also ^[3].

Related reading

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 *[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)]
+*[http://dx.doi.org/10.1023/A:1024798909685 Teik-Cheng Lim "Scaling Function Between the Exponential-6 and the Generalized Lennard-Jones Potential Functions", Journal of Mathematical Chemistry '''33''' pp. 279-285 (2003)]
 [[category: models]]