Editing Kern and Frenkel patchy model
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The '''Kern and Frenkel''' <ref>[http://dx.doi.org/10.1063/1.1569473 Norbert Kern and Daan Frenkel "Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction", Journal of Chemical Physics 118, 9882 (2003)]</ref> [[Patchy particles |patchy model]] published in 2003 is an amalgamation of the [[hard sphere model]] with | The '''Kern and Frenkel''' <ref>[http://dx.doi.org/10.1063/1.1569473 Norbert Kern and Daan Frenkel "Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction", Journal of Chemical Physics 118, 9882 (2003)]</ref> [[Patchy particles |patchy model]] published in 2003 is an amalgamation of the [[hard sphere model]] with | ||
attractive [[Square well model | square well]] patches (HSSW). The model was originally developed by Bol (1982),<ref>[http://dx.doi.org/10.1080/00268978200100461 W. Bol "Monte Carlo simulations of fluid systems of waterlike molecules", Molecular Physics '''45''' pp. 605-616 (1982)]</ref> and later Chapman (1988) <ref | attractive [[Square well model | square well]] patches (HSSW). The model was originally developed by Bol (1982),<ref>[http://dx.doi.org/10.1080/00268978200100461 W. Bol "Monte Carlo simulations of fluid systems of waterlike molecules", Molecular Physics '''45''' pp. 605-616 (1982)]</ref> and later Chapman (1988) <ref>[W.G. Chapman, Doctoral Thesis, Cornell University (1988)]</ref> <ref>[G. Jackson, W.G. Chapman, K.E. Gubbins, Molecular Physics 65, 1-31 (1988)]</ref> reinvented the model as the basis for numerous articles describing properties of associating particles from molecular simulation and theory. The computational advantage of Bol's model is that only a simple dot product is required to determine if a particle is in the bonding orientation. | ||
The potential has an angular aspect, given by (Eq. 1) | The potential has an angular aspect, given by (Eq. 1) | ||
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</math> | </math> | ||
then the patch cannot be involved in more than one bond. Enforcing this condition makes it possible to compare the simulations results with [[Wertheim's first order thermodynamic perturbation theory (TPT1)| Wertheim theory]] | then the patch cannot be involved in more than one bond. Enforcing this condition makes it possible to compare the simulations results with [[Wertheim's first order thermodynamic perturbation theory (TPT1)| Wertheim theory]] <ref name="bianchi"/><ref name="rovigatti"/> | ||
==Hard ellipsoid model== | ==Hard ellipsoid model== |