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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The '''Weeks-Chandler-Anderson perturbation theory''' is based on the following
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 Ref. 1):
The reference system pair potential is given by (Eq, 4):


:<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 \\
\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>
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 \\
u_{\rm LJ}(r) &  {\rm if} \; r \ge 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==
#[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)]
<references/>
[[category: perturbation theory]]
[[category: perturbation theory]]

Latest revision as of 17:10, 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]