Weeks-Chandler-Andersen perturbation theory
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):
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \Phi _{\rm {repulsive}}(r)=\left\{{\begin{array}{ll}\Phi _{\rm {LJ}}(r)+\epsilon &{\rm {if}}\;r<2^{1/6}\sigma \\0&{\rm {if}}\;r\geq 2^{1/6}\sigma \end{array}}\right.}
and the perturbation potential is given by (Eq, 5 Ref. 1):
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \Phi _{\rm {attractive}}(r)=\left\{{\begin{array}{ll}-\epsilon &{\rm {if}}\;r<2^{1/6}\sigma \\\Phi _{\rm {LJ}}(r)&{\rm {if}}\;r\geq 2^{1/6}\sigma \end{array}}\right.}
Ben-Amotz-Stell reformulation
Colloids
The repulsive component of the WCA decomposition has been used as a model for colloids [3].
References
- ↑ 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)
- ↑ L. Filion, R. Ni, D. Frenkel, and M. Dijkstra "Simulation of nucleation in almost hard-sphere colloids: The discrepancy between experiment and simulation persists", Journal of Chemical Physics 134 134901 (2011)