n-6 Lennard-Jones potential
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]:
where
- is the intermolecular pair potential between two particles, "1" and "2".
- is the diameter (length), i.e. the value of at which
- 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]
References[edit]
- ↑ 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)
- Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Loren Schwiebert, and Jeffrey J. Potoff "Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes", Journal of Chemical Engineering Data 62 1806–1818 (2017)
- Mohammad Soroush Barhaghi, Jason R. Mick, and Jeffrey J. Potoff "Optimised Mie potentials for phase equilibria: application to alkynes", Journal of Molecular Physics 115 1378-1388 (2017)
- 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)