Gaussian overlap model
The Gaussian overlap model was developed by Bruce J. Berne and Philip Pechukas
\[\Phi_{12}(\mathbf{u}_1,\mathbf{u}_2,\mathbf{r}) = \epsilon(\mathbf{u}_1,\mathbf{u}_2) \exp \left[ \frac{-r}{\sigma (\mathbf{u}_1,\mathbf{u}_2, \hat{\mathbf{r}}) } \right]^n\]
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
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[edit] Equation of state
[edit] Virial coefficients
[edit] Phase diagram
The phase diagram of the Gaussian-core model has been calculated by Prestipino et al.
[edit] Shear viscosity
[edit] References
- ↑ Bruce J. Berne and Philip Pechukas "Gaussian Model Potentials for Molecular Interactions" Journal of Chemical Physics 56 pp. 4213-4216 (1972)
- ↑ Frank H. Stillinger "Phase transitions in the Gaussian core system", Journal of Chemical Physics 65 pp. 3968-3974 (1976)
- ↑ Enrique de Miguel and Elvira Martín del Río "Equation of state for hard Gaussian overlap fluids", Journal of Chemical Physics 118 pp. 1852-1858 (2003)
- ↑ Ssu-Li Huang and Venkat R. Bhethanabotla "Virial coefficients for the hard Gaussian overlap model", International Journal of Modern Physics C 10 pp. 361-374 (1999)
- ↑ Santi Prestipino, Franz Saija, and Paolo V. Giaquinta "Phase diagram of the Gaussian-core model", Physical Review E 71 050102 (2005)
- ↑ Peter Mausbach, Alauddin Ahmed, and Richard J. Sadus "Solid-liquid phase equilibria of the Gaussian core model fluid", Journal of Chemical Physics 131 184507 (2009)
- ↑ Alauddin Ahmed, Peter Mausbach, and Richard J. Sadus "Strain-rate dependent shear viscosity of the Gaussian core model fluid", Journal of Chemical Physics 131 224511 (2009)
Related reading
- P. A. Monson and K. E. Gubbins "Equilibrium properties of the Gaussian overlap fluid. Monte Carlo simulation and thermodynamic perturbation theory" Journal of Physical Chemistry 87 pp. 2852-2858 (1983)
- Tomas Boublik "The gaussian overlap model again", Molecular Physics 67 pp. 1327-1336 (1989)
- Lindsey Ann Shall and S. A. Egorov "Structural and dynamical anomalies of a Gaussian core fluid: A mode-coupling theory study", Journal of Chemical Physics 132 184504 (2010)
- Peter Mausbach and Richard J. Sadus "Thermodynamic properties in the molecular dynamics ensemble applied to the Gaussian core model fluid", Journal of Chemical Physics 134 114515 (2011)
- Atsushi Ikeda and Kunimasa Miyazaki "Thermodynamic and structural properties of the high density Gaussian core model", Journal of Chemical Physics 135 024901 (2011)
- Atsushi Ikeda and Kunimasa Miyazaki "Slow dynamics of the high density Gaussian core model", Journal of Chemical Physics 135 054901 (2011)
