Kern and Frenkel patchy model

The Kern and Frenkel patchy model is an amalgamation of the hard sphere model with attractive square well patches (HSSW). The potential has an angular aspect, given by (Eq. 1)

Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \Phi _{ij}({\mathbf {r} }_{ij};{\tilde {\mathbf {\Omega } }}_{i},{\tilde {\mathbf {\Omega } }}_{j})=\Phi _{ij}^{\mathrm {HSSW} }({\mathbf {r} }_{ij})\cdot f({\tilde {\mathbf {\Omega } }}_{i},{\tilde {\mathbf {\Omega } }}_{j})}

where the radial component is given by the square well model (Eq. 2)

Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \Phi _{ij}^{\mathrm {HSSW} }\left({\mathbf {r} }_{ij}\right)=\left\{{\begin{array}{ccc}\infty &;&r<\sigma \\-\epsilon &;&\sigma \leq r<\lambda \sigma \\0&;&r\geq \lambda \sigma \end{array}}\right.}

and the orientational component is given by (Eq. 3)

$f_{ij}\left({\hat {\mathbf {r} }}_{ij};{\tilde {\mathbf {\Omega } }}_{i},{\tilde {\mathbf {\Omega } }}_{j}\right)=\left\{{\begin{array}{clc}1&\mathrm {if} &\left\{{\begin{array}{ccc}&({\hat {e}}_{\alpha }\cdot {\hat {r}}_{ij}\leq \cos \delta )&\mathrm {for~some~patch~\alpha ~on~} i\\\mathrm {and} &({\hat {e}}_{\beta }\cdot {\hat {r}}_{ji}\leq \cos \delta )&\mathrm {for~some~patch~\beta ~on~} j\end{array}}\right.\\0&\mathrm {otherwise} &\end{array}}\right.$

where $\delta$ is the solid angle of a patch (Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \alpha ,\beta ,...} ) whose axis is Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle {\hat {e}}} (see Fig. 1 of Ref. 1), forming a conical segment.

Two patches

The "two-patch" Kern and Frenkel model has been extensively studied by Giacometti et al. as well as others .

Four patches

Main article: Anisotropic particles with tetrahedral symmetry

References

Related reading

• Christoph Gögelein, Flavio Romano, Francesco Sciortino, and Achille Giacometti "Fluid-fluid and fluid-solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory", Journal of Chemical Physics 136 094512 (2012)
• Emanuela Bianchi, Günther Doppelbauer, Laura Filion, Marjolein Dijkstra, and Gerhard Kahl "Predicting patchy particle crystals: Variable box shape simulations and evolutionary algorithms", Journal of Chemical Physics 136 214102 (2012)