Square shoulder model

The square shoulder model is given by ^[1]

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

where $\Phi _{12}(r)$ is the intermolecular pair potential, $\epsilon$ is the height of the shoulder, $r$ is the distance between site 1 and site 2 $r:=|\mathbf {r} _{1}-\mathbf {r} _{2}|$ , σ is the hard diameter and λ > 1.

Direct correlation function

The direct correlation function ^[2]

Equation of State

Main article: Equations of state for the square shoulder model

References

↑ J. M. Kincaid, G. Stell and E. Goldmark "Isostructural phase transitions due to core collapse. II. A three-dimensional model with a solid–solid critical point", Journal of Chemical Physics 65 pp. 2172-2179 (1976)
↑ I. Guillén-Escamilla, E. Schöll-Paschinger and R. Castañeda-Priego "A parametrisation of the direct correlation function for the square-shoulder fluid", Molecular Physics 108 pp. 141-150 (2010)

Related reading

[1] J. M. Kincaid, G. Stell and E. Goldmark "Isostructural phase transitions due to core collapse. II. A three-dimensional model with a solid–solid critical point", Journal of Chemical Physics 65 pp. 2172-2179 (1976)

[2] I. Guillén-Escamilla, E. Schöll-Paschinger and R. Castañeda-Priego "A parametrisation of the direct correlation function for the square-shoulder fluid", Molecular Physics 108 pp. 141-150 (2010)

[1]

[2]

Square shoulder model

Direct correlation function

Equation of State

References

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