Kern and Frenkel patchy model: Difference between revisions

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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]] 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>[W. Bol, Molecular Physics 45, 605 (1982)]</ref> and later reinvented by 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> 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.  
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)


Revision as of 01:35, 21 September 2023

The Kern and Frenkel [1] patchy model published in 2003 is an amalgamation of the hard sphere model with attractive square well patches (HSSW). The model was originally developed by Bol (1982),[2] and later Chapman(1988) [3] [4] 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)


Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\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 (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Phi_{ij}^{ \mathrm{HSSW}} \left({\mathbf r}_{ij} \right) = \left\{ \begin{array}{ccc} \infty & ; & r < \sigma \\ - \epsilon & ; &\sigma \le r < \lambda \sigma \\ 0 & ; & r \ge \lambda \sigma \end{array} \right. }

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

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 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} \geq \cos \delta) & \mathrm{for~some~patch~\alpha~on~}i \\ \mathrm{and} & (\hat{e}_\beta\cdot\hat{r}_{ji} \geq \cos \delta) & \mathrm{for~some~patch~\beta~on~}j \end{array} \right. \\ 0 & \mathrm{otherwise} & \end{array} \right. }

where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \delta} is the solid angle of a patch (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \alpha, \beta, ...} ) whose axis is Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \hat{e}} (see Fig. 1 of Ref. 1), forming a conical segment.

Multiple patches

The "two-patch" and "four-patch" Bol (Chapman or Kern and Frenkel) model was extensively studied by Chapman and co-workers for bulk and interfacial systems using hard sphere and Lennard-Jones references. Later other groups, including Sciortino and co-workers, considered stronger association energies for the "two-patch" hard sphere reference [5][6][7].

Four patches

Main article: Anisotropic particles with tetrahedral symmetry

Single-bond-per-patch-condition

If the two parameters and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \lambda} fullfil the condition

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \sin{\delta} \leq \dfrac{1}{2(1+\lambda\sigma)} }

then the patch cannot be involved in more than one bond. Enforcing this condition makes it possible to compare the simulations results with Wertheim theory [5][7]

Hard ellipsoid model

The hard ellipsoid model has also been used as the 'nucleus' of the Kern and Frenkel patchy model [8].

References

  1. ↑ Norbert Kern and Daan Frenkel "Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction", Journal of Chemical Physics 118, 9882 (2003)
  2. ↑ W. Bol "Monte Carlo simulations of fluid systems of waterlike molecules", Molecular Physics 45 pp. 605-616 (1982)
  3. ↑ [W.G. Chapman, Doctoral Thesis, Cornell University (1988)]
  4. ↑ [G. Jackson, W.G. Chapman, K.E. Gubbins, Molecular Physics 65, 1-31 (1988)]
  5. ↑ 5.0 5.1 F. Sciortino, E. Bianchi, J. Douglas and P. Tartaglia "Self-assembly of patchy particles into polymer chains: A parameter-free comparison between Wertheim theory and Monte Carlo simulation", Journal of Chemical Physics 126 194903 (2007)
  6. ↑ Achille Giacometti, Fred Lado, Julio Largo, Giorgio Pastore, and Francesco Sciortino "Effects of patch size and number within a simple model of patchy colloids", Journal of Chemical Physics 132, 174110 (2010)
  7. ↑ 7.0 7.1 José Maria Tavares, Lorenzo Rovigatti, and Francesco Sciortino "Quantitative description of the self-assembly of patchy particles into chains and rings", Journal of Chemical Physics 137 044901 (2012)
  8. ↑ T. N. Carpency, J. D. Gunton and J. M. Rickman "Phase behavior of patchy spheroidal fluids", Journal of Chemical Physics 145 214904 (2016)
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