Gaussian overlap model: Difference between revisions
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*[http://dx.doi.org/10.1021/j100238a030 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)] | *[http://dx.doi.org/10.1021/j100238a030 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)] | ||
*[http://dx.doi.org/10.1080/00268978900101841 Tomas Boublik "The gaussian overlap model again", Molecular Physics '''67''' pp. 1327-1336 (1989)] | *[http://dx.doi.org/10.1080/00268978900101841 Tomas Boublik "The gaussian overlap model again", Molecular Physics '''67''' pp. 1327-1336 (1989)] | ||
*[http://dx.doi.org/10.1063/1.3429354 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)] | |||
[[Category: Models]] | [[Category: Models]] | ||
Revision as of 11:22, 12 May 2010
The Gaussian overlap model was developed by Bruce J. Berne and Philip Pechukas [1]and is given by Eq. 3 in the aforementioned reference:
- 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}(\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 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=2} , 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 \epsilon(\mathbf{u}_1,\mathbf{u}_2) } 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 \sigma (\mathbf{u}_1,\mathbf{u}_2, \hat{\mathbf{r}})} are angle dependent strength and range parameters, 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 \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. Note that as 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 \rightarrow \infty} this potential becomes the penetrable sphere model.
Equation of state
- Main article: Equations of state for the Gaussian overlap model
Virial coefficients
- Main article: Gaussian overlap model: virial coefficients
Phase diagram
The phase diagram of the Gaussian-core model has been calculated by Prestipino et al.[3] while the solid-liquid phase equilibria has been calculated by Mausbach et al [4] using the GWTS algorithm.
Shear viscosity
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)
- ↑ 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)