Exp-6 potential: Difference between revisions

Revision as of 16:31, 13 April 2011

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

\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

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