Exp-6 potential: Difference between revisions

Revision as of 14:01, 23 January 2012

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]. See also ^[3].

Related reading

@@ Line 11: / Line 11: @@
 * <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>.
+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 <ref>[http://dx.doi.org/    10.1080/00268976.2011.616544 Sergey A. Khrapak and Franz Saija "Application of phenomenological freezing and melting indicators to the exp-6 and Gaussian core potentials", Molecular Physics '''109''' pp. 2417-2421 (2011)]</ref>.
 ==See also==
 *[[Buckingham potential]]