Continuous shouldered well model

The continuous shouldered well model is given by ( Eq. 1):

\[\Phi_{12}(r) = \frac{U_R}{1 + \exp [\Delta(r-R_R)/a]} -U_A \exp \left[ -\frac{(r-R_A)^2}{2\delta_A^2} \right] + \left(\frac{a}{r}\right)^{24}\]

where \(\Phi_{12}\) is the intermolecular pair potential, \(U_R\) is the energy of the repulsive shoulder, \(U_A\) is the energy of the attractive well, \(a\) is the diameter of the particles, and \(r := |\mathbf{r}_1 - \mathbf{r}_2|\).

References

Related reading

• Alan Barros de Oliveira, Giancarlo Franzese, Paulo A. Netz, and Marcia C. Barbosa "Waterlike hierarchy of anomalies in a continuous spherical shouldered potential", Journal ofChemical Physics 128 064901 (2008)
• Pol Vilaseca and Giancarlo Franzese "Softness dependence of the anomalies for the continuous shouldered well potential", Journal of Chemical Physics 133 084507 (2010)