Difference between revisions of "N-6 Lennard-Jones potential"

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m (References: Added a recent publication)
m (References: Added a recent publication)
 
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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)]
 
*[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)]
 
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*[https://doi.org/10.1063/1.5039504  Richard A. Messerly, Michael R. Shirts, and Andrei F. Kazakov "Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field", Journal of Chemical Physics '''149''' 114109 (2018)]
  
 
[[category: models]]
 
[[category: models]]

Latest revision as of 11:58, 25 September 2018

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]:

 \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

  • r := |\mathbf{r}_1 - \mathbf{r}_2|
  •  \Phi_{12}(r) is the intermolecular pair potential between two particles, "1" and "2".
  •  \sigma is the diameter (length), i.e. the value of r at which  \Phi_{12}(r)=0
  •  \epsilon is the well depth (energy)

Melting point[edit]

An approximate method to locate the melting point is given in [2]. See also [3].

Shear viscosity[edit]

[4]

References[edit]

Related reading