Exp-6 potential: Difference between revisions

Revision as of 11:50, 8 February 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 {\frac {1-r}{\sigma }}\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 9: / Line 9: @@
 * <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]]