Square shoulder + square well model

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The Square shoulder + square well model consists, as its name suggests, of a combination of the square shoulder model and the square well model. The model is given by

\Phi_{12}\left( r \right) = 
\left\{ \begin{array}{ccc}
\infty & ; & r < \sigma \\
 \epsilon_1 & ; &\sigma \le r < \lambda_1 \sigma \\
- \epsilon_2 & ; &\lambda_1\sigma \le r < \lambda_2 \sigma \\
0         & ; & r \ge \lambda_2 \sigma \end{array} \right.

where \Phi_{12}(r) is the intermolecular pair potential, \epsilon_1 and \epsilon_2 are the well depths, r is the distance between site 1 and site 2 where r := |\mathbf{r}_1 - \mathbf{r}_2|, σ is the hard core diameter and \lambda_1,\lambda_2>1

Liquid-liquid transition[edit]

For certain parameter sets the square shoulder + square well model has a liquid-liquid transition along with a corresponding liquid-liquid critical point [1] [2] [3] [4].

See also[edit]


Related reading