Difference between revisions of "Square well model"

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*[http://dx.doi.org/10.1063/1.4930268  J. Richard Elliott, Andrew J. Schultz and David A. Kofke "Combined temperature and density series for fluid-phase properties. I. Square-well spheres", Journal of Chemical Physics '''143''' 114110 (2015)]
 
*[http://dx.doi.org/10.1063/1.4930268  J. Richard Elliott, Andrew J. Schultz and David A. Kofke "Combined temperature and density series for fluid-phase properties. I. Square-well spheres", Journal of Chemical Physics '''143''' 114110 (2015)]
 
*[http://dx.doi.org/10.1063/1.4993436 L. A. Padilla and A. L. Benavides "The constant force continuous molecular dynamics for potentials with multiple discontinuities", Journal of Chemical Physics '''147''' 034502 (2017)]
 
*[http://dx.doi.org/10.1063/1.4993436 L. A. Padilla and A. L. Benavides "The constant force continuous molecular dynamics for potentials with multiple discontinuities", Journal of Chemical Physics '''147''' 034502 (2017)]
 +
*[https://doi.org/10.1080/00268976.2018.1461943 Fernando del Río, Orlando Guzmán & Félix Ordoñez Martínez "Global square-well free-energy model via singular value decomposition", Molecular Physics '''116''' pp. 2070-2082 (2018)]
  
 
[[Category: Models]]
 
[[Category: Models]]

Revision as of 10:59, 9 July 2018

The square well model is given by [1]


\Phi_{12}\left( r \right) = 
\left\{ \begin{array}{ccc}
\infty & ; & r < \sigma \\
- \epsilon & ; &\sigma \le r < \lambda \sigma \\
0         & ; & r \ge \lambda \sigma \end{array} \right.

where \Phi_{12}(r) is the intermolecular pair potential, \epsilon is the well depth, r is the distance between site 1 and site 2 r := |\mathbf{r}_1 - \mathbf{r}_2|, σ is the hard diameter and λ > 1. For an infinitesimally narrow well one has the sticky hard sphere model proposed by Baxter.

Equation of state

Main article: Equations of state for the square well model

Virial coefficients

Main article: Square well potential: virial coefficients

Liquid-vapour coexistence

[2]

Critical point

[3] [4] [5]

Direct correlation function

Direct correlation function [6].

Helmholtz energy function

Helmholtz energy function [7].

See also

References

Related reading