N-6 Lennard-Jones potential: Difference between revisions
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*[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)] | *[http://dx.doi.org/10.1063/1.3627148 Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics '''135''' 084513 (2011)] | ||
*[http://dx.doi.org/10.1063/1.4930138 Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics '''143''' 114504 (2015)] | |||
[[category: models]] | [[category: models]] | ||
Revision as of 17:24, 22 September 2015
The n-6 Lennard-Jones potential is a variant the more well known Lennard-Jones model (or from a different point of view, a particular case of the Mie potential). The potential is given by [1]:
- 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}(r) = \epsilon \left( \frac{n}{n-6} \right)\left( \frac{n}{6} \right)^{\frac{6}{n-6}} \left[ \left(\frac{\sigma}{r} \right)^{n}- \left( \frac{\sigma}{r}\right)^6 \right] }
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 r := |\mathbf{r}_1 - \mathbf{r}_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}(r) } is the intermolecular pair potential between two particles, "1" and "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 \sigma } is the diameter (length), i.e. the value of 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} at which 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}(r)=0}
- 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 well depth (energy)
Melting point
An approximate method to locate the melting point is given in [2]. See also [3].
Shear viscosity
References
- ↑ Alauddin Ahmed and Richard J. Sadus "Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids", Journal of Chemical Physics 131 174504 (2009)
- ↑ Sergey A. Khrapak, Manis Chaudhuri, and Gregor E. Morfill "Freezing of Lennard-Jones-type fluids", Journal of Chemical Physics 134 054120 (2011)
- ↑ J. M. G. Sousa, A. L. Ferreira, and M. A. Barroso "Determination of the solid-fluid coexistence of the n − 6 Lennard-Jones system from free energy calculations", Journal of Chemical Physics 136 174502 (2012)
- ↑ Stephanie Delage-Santacreu, Guillaume Galliero, Hai Hoang, Jean-Patrick Bazile, Christian Boned and Josefa Fernandez "Thermodynamic scaling of the shear viscosity of Mie n-6 fluids and their binary mixtures", Journal of Chemical Physics 142 174501 (2015)
- Related reading
- Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, and Paul Ginart "Structure, dynamics, and thermodynamics of a family of potentials with tunable softness", Journal of Chemical Physics 135 084513 (2011)
- Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert and Jeffrey J. Potoff "Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes", Journal of Chemical Physics 143 114504 (2015)