Weeks-Chandler-Andersen perturbation theory: Difference between revisions

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(New page: The '''Weeks-Chandler-Anderson perturbation theory''' is based on the following decomposition of the intermolecular pair potential (in particular, the [[Lennard-Jones model | Lennard-J...)
 
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:<math>
:<math>
u_{\rm repulsive} (r) = \left\{  
\Phi_{\rm repulsive} (r) = \left\{  
\begin{array}{ll}
\begin{array}{ll}
u_{\rm LJ}(r) + \epsilon & {\rm if} \; r < 2^{1/6}\sigma \\
u_{\rm LJ}(r) + \epsilon & {\rm if} \; r < 2^{1/6}\sigma \\
Line 15: Line 15:


:<math>
:<math>
u_{\rm attractive} (r) = \left\{  
\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 \\

Revision as of 14:16, 21 June 2007

The Weeks-Chandler-Anderson perturbation theory 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 Ref. 1):

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

References

  1. 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)