Exp-6 potential
The exp-6 potential is given by (Eq. 1 in [1]):
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle \Phi _{12}(r)={\frac {\epsilon }{1-6/\alpha }}\left[\left({\frac {6}{\alpha }}\right)\exp \left[\alpha \left(1-{\frac {r}{\sigma }}\right)\right]-\left({\frac {\sigma }{r}}\right)^{6}\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 r := |\mathbf{r}_1 - \mathbf{r}_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 \Phi_{12}(r) } is the intermolecular pair potential between two particles or sites
- 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 \sigma } is the value of 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} at which 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)=0}
- 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 well depth (energy)
- is the "steepness" of the repulsive energy
Melting point
An approximate method to locate the melting point is given in [2]. See also [3].
See also
References
- ↑ Edward A. Mason "Transport Properties of Gases Obeying a Modified Buckingham (Exp‐Six) Potential", Journal of Chemical Physics 22 pp. 169-186 (1954)
- ↑ Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics 134 054120 (2011)
- ↑ Sergey A. Khrapak and Franz Saija "Application of phenomenological freezing and melting indicators to the exp-6 and Gaussian core potentials", Molecular Physics 109 pp. 2417-2421 (2011)
Related reading
- Marvin Ross and Berni Alder "Shock Compression of Argon. II. Nonadditive Repulsive Potential", Journal of Chemical Physics 46 pp. 4203-4210 (1967)
- Marvin Ross and F. H. Ree "Repulsive forces of simple molecules and mixtures at high density and temperature", Journal of Chemical Physics 73 pp. 6146-6152 (1980)
- Teik-Cheng Lim "Scaling Function Between the Exponential-6 and the Generalized Lennard-Jones Potential Functions", Journal of Mathematical Chemistry 33 pp. 279-285 (2003)