Exp-6 potential: Difference between revisions

Revision as of 15:31, 13 April 2011

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].

Related reading

@@ Line 2: / Line 2: @@
 :<math> \Phi_{12}(r) =  \frac{\epsilon}{1-6/\alpha} \left[   \left( \frac{6}{\alpha} \right)
-\exp \left[ \alpha \frac{1-r}{\sigma} \right]   - \left( \frac{\sigma}{r}\right)^6 \right] </math>
+\exp \left[ \alpha \left( 1-\frac{r}{\sigma} \right) \right]   - \left( \frac{\sigma}{r}\right)^6 \right] </math>
 where