# Difference between revisions of "Weeks-Chandler-Andersen perturbation theory"

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− | The '''Weeks-Chandler- | + | The '''Weeks-Chandler-Andersen perturbation theory''' <ref>[http://dx.doi.org/10.1063/1.1674820 John D. Weeks, David Chandler and Hans C. Andersen "Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids", Journal of Chemical Physics '''54''' pp. 5237-5247 (1971)]</ref> is based on the following |

− | decomposition of the [[intermolecular pair potential]] (in particular, the [[Lennard-Jones model | Lennard-Jones potential]] ): | + | decomposition of the [[intermolecular pair potential]] (in particular, the [[Lennard-Jones model | Lennard-Jones potential]]): |

− | The reference system pair potential is given by (Eq, 4 | + | The reference system pair potential is given by (Eq, 4): |

:<math> | :<math> | ||

− | + | \Phi_{\rm repulsive} (r) = \left\{ | |

\begin{array}{ll} | \begin{array}{ll} | ||

− | + | \Phi_{\rm LJ}(r) + \epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | |

0 & {\rm if} \; r \ge 2^{1/6}\sigma | 0 & {\rm if} \; r \ge 2^{1/6}\sigma | ||

\end{array} \right. | \end{array} \right. | ||

Line 15: | Line 15: | ||

:<math> | :<math> | ||

− | + | \Phi_{\rm attractive} (r) = \left\{ | |

\begin{array}{ll} | \begin{array}{ll} | ||

-\epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | -\epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | ||

− | + | \Phi_{\rm LJ}(r) & {\rm if} \; r \ge 2^{1/6}\sigma | |

\end{array} \right. | \end{array} \right. | ||

</math> | </math> | ||

+ | ==Ben-Amotz-Stell reformulation== | ||

+ | <ref>[http://dx.doi.org/10.1021/jp037810s Dor Ben-Amotz and George Stell "Reformulation of Weeks-Chandler-Andersen Perturbation Theory Directly in Terms of a Hard-Sphere Reference System", Journal of Physical Chemistry B '''108''' pp. 6877-6882 (2004)]</ref> | ||

+ | ==See also== | ||

+ | *[[Weeks-Chandler-Andersen reference system model]] | ||

==References== | ==References== | ||

− | + | <references/> | |

[[category: perturbation theory]] | [[category: perturbation theory]] |

## Latest revision as of 18:10, 13 December 2017

The **Weeks-Chandler-Andersen perturbation theory** ^{[1]} is based on the following
decomposition of the intermolecular pair potential (in particular, the Lennard-Jones potential):

The reference system pair potential is given by (Eq, 4):

and the perturbation potential is given by (Eq, 5 Ref. 1):

## Ben-Amotz-Stell reformulation[edit]

^{[2]}

## See also[edit]

## References[edit]

- ↑ John D. Weeks, David Chandler and Hans C. Andersen "Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids", Journal of Chemical Physics
**54**pp. 5237-5247 (1971) - ↑ Dor Ben-Amotz and George Stell "Reformulation of Weeks-Chandler-Andersen Perturbation Theory Directly in Terms of a Hard-Sphere Reference System", Journal of Physical Chemistry B
**108**pp. 6877-6882 (2004)