Exp-6 potential: Difference between revisions

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:<math> \Phi_{12}(r) =  \frac{\epsilon}{1-6/\alpha} \left[  \left( \frac{6}{\alpha} \right)  
:<math> \Phi_{12}(r) =  \frac{\epsilon}{1-6/\alpha} \left[  \left( \frac{6}{\alpha} \right)  
\exp \left[ \alpha \frac{1-r}{\sigma} \right]  - \left( \frac{\sigma}{r}\right)^6 \right] </math>
\exp \left[ \alpha \left( 1-\frac{r}{\sigma} \right) \right]  - \left( \frac{\sigma}{r}\right)^6 \right] </math>


where
where

Revision as of 16:31, 13 April 2011

The exp-6 potential is given by (Eq. 1 in [1]):

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) = \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 \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}
  • is the well depth (energy)
  • 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 \alpha} is the "steepness" of the repulsive energy

Melting point

An approximate method to locate the melting point is given in [2].

See also

References

  1. ↑ Edward A. Mason "Transport Properties of Gases Obeying a Modified Buckingham (Exp‐Six) Potential", Journal of Chemical Physics 22 pp. 169-186 (1954)
  2. ↑ Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics 134 054120 (2011)

Related reading

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