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

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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
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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==
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<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 18:10, 13 December 2017