Gaussian overlap model

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The Gaussian overlap model was developed by Bruce J. Berne and Philip Pechukas [1] and is given by Eq. 3 in the aforementioned reference:

\Phi_{12}(\mathbf{u}_1,\mathbf{u}_2,\mathbf{r}) = \epsilon(\mathbf{u}_1,\mathbf{u}_2) \exp \left[ \frac{-r}{\sigma (\mathbf{u}_1,\mathbf{u}_2, \hat{\mathbf{r}}) } \right]^n

where n=2, \Phi_{12}(r) is the intermolecular pair potential,  \epsilon(\mathbf{u}_1,\mathbf{u}_2) and \sigma (\mathbf{u}_1,\mathbf{u}_2, \hat{\mathbf{r}}) are angle dependent strength and range parameters, and \hat{\mathbf{r}} is a unit vector. Not long after the introduction of the Gaussian overlap model Stillinger [2] proposed a stripped-down version of the model, known as the Gaussian core model. For n=4 a Soft cluster crystal phase has been observed. For Note that as n \rightarrow \infty this potential becomes the penetrable sphere model.

Equation of state[edit]


Virial coefficients[edit]


Phase diagram[edit]

The phase diagram of the Gaussian-core model has been calculated by Prestipino et al.[5] while the solid-liquid phase equilibria has been calculated by Mausbach et al [6] using the GWTS algorithm.

Shear viscosity[edit]


Isotropic-nematic phase transition[edit]



Related reading