Square shoulder model
The square shoulder model is given by [1]
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \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 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_{12}(r)} is the intermolecular pair potential, 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 \epsilon} is the height of the shoulder, 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 r} is the distance between site 1 and site 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 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
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)
- ↑ 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)
Related reading
- A R Denton and H Löwen "Isostructural solid - solid transitions in square-shoulder systems", Journal of Physics: Condensed Matter 9 pp. L1-L5 (1997)
- Peter Bolhuis and Daan Frenkel "Isostructural solid - solid transitions in systems with a repulsive `shoulder' potential", Journal of Physics: Condensed Matter 9 pp. 381-387 (1997)
- Gernot J. Pauschenwein and Gerhard Kahl "Zero temperature phase diagram of the square-shoulder system", Journal of Chemical Physics 129 174107 (2008)
- Shiqi Zhou and J. R. Solana "Inquiry into thermodynamic behavior of hard sphere plus repulsive barrier of finite height", Journal of Chemical Physics 131 204503 (2009)
- S. B. Yuste, A. Santos and M. López de Haro "Structure of the square-shoulder fluid", Molecular Physics 109 pp. 987-995 (2011)