Square shoulder + square well model

The Square shoulder + square well model consists, as its name suggests, of a combination of the square shoulder model and the square well model. The model is given by

$\Phi _{12}\left(r\right)=\left\{{\begin{array}{ccc}\infty &;&r<\sigma \\\epsilon _{1}&;&\sigma \leq r<\lambda _{1}\sigma \\-\epsilon _{2}&;&\lambda _{1}\sigma \leq r<\lambda _{2}\sigma \\0&;&r\geq \lambda _{2}\sigma \end{array}}\right.$

where $\Phi _{12}(r)$ is the intermolecular pair potential, $\epsilon _{1}$ and $\epsilon _{2}$ are the well depths, $r$ is the distance between site 1 and site 2 where $r:=|\mathbf {r} _{1}-\mathbf {r} _{2}|$, σ is the hard core diameter and $\lambda _{1},\lambda _{2}>1$

Liquid-liquid transition

For certain parameter sets the square shoulder + square well model has a liquid-liquid transition along with a corresponding liquid-liquid critical point .

References

Related reading

• Andreas Lang, Gerhard Kahl, Christos N Likos, Hartmut Löwen and Martin Watzlawek "Structure and thermodynamics of square-well and square-shoulder fluids", Journal of Physics: Condensed Matter 11 pp. 10143-10161 (1999)
• W. Rzysko, O. Pizio, A. Patrykiejew, and S. Sokolowski "Phase diagram of a square-shoulder, square-well fluid revisited", Journal of Chemical Physics 129 124502 (2008)
• Shiqi Zhou, A. Lajovic, and A. Jamnik "Local structures of fluid with discrete spherical potential: Theory and grand canonical ensemble Monte Carlo simulation", Journal of Chemical Physics 129 124503 (2008)