9-6 Lennard-Jones potential

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Revision as of 12:38, 2 June 2011 by Carl McBride (talk | contribs) (Corrected equation (r_m not sigma))
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The 9-6 Lennard-Jones potential (also known as the 6-9 potential) is a variant the more well known Lennard-Jones model. It is used for computing non-bonded interactions. The potential is given by [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) = \epsilon \left[ 2\left(\frac{r_m}{r} \right)^{9} - 3\left( \frac{r_m}{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 r_m } is the distance, 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 is a minimum.
  • 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)

It is worth noting that the inclusion of an odd power (here the 9) adds an additional computational overhead, and the 8-6 Lennard-Jones potential has been suggested as a viable alternative.

References