Fomin potential: Difference between revisions

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\Phi_{12}\left( r \right) = \left( \frac{d}{r} \right)^n + \lambda_0   \sum_{i=1}^{i=imax} \lambda_i \tanh ( k_i (r-\sigma_i )))
\Phi_{12}\left( r \right) = \left( \frac{d}{r} \right)^n + \lambda_0 \sum_{i=1}^{i=i_{max}} \lambda_i \tanh ( k_i (r-\sigma_i )))
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</math>



Revision as of 12:27, 24 January 2014

The Fomin potential was firstly introduced as [1] (Eq. 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}\left( r \right) = \left( \frac{d}{r} \right)^n + \frac{\epsilon}{2} (1 - \tanh ( k_0 (r-\sigma_s ))) }

where 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 r := |\mathbf{r}_1 - \mathbf{r}_2|} 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 n=14} and 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 k_0=10} . 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 d} is the diameter of the hard core, 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_s} is the width of the repulsive 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 \epsilon} is the height of the shoulder. As such, this model can be viewed as a softened square shoulder model.

Later it was generalized to the form [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}\left( r \right) = \left( \frac{d}{r} \right)^n + \lambda_0 + \sum_{i=1}^{i=i_{max}} \lambda_i \tanh ( k_i (r-\sigma_i ))) }

By varying coefficients 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 \lambda_i } one can add repulsive shoulders or attractive wells to the potential.

References