Binary Lennard-Jones mixtures

A mixture of Lennard-Jones sites

Wahnström mixture

The Wahnström mixture is a equimolar composition of A and B particles with the Lennard-Jones parameters $\epsilon _{\mathrm {AA} }=\epsilon _{\mathrm {AB} }=\epsilon _{\mathrm {BB} }=\sigma _{\mathrm {AA} }=1.0$, $\sigma _{\mathrm {AB} }=1.1$ and $\sigma _{\mathrm {BB} }=1.2$. At low temperature the liquid accumulate icosahedral order, and may partially crystallized into the MgZn2 crystal structure.

Kob-Andersen mixture

The Kob-Andersen mixture composed of 80% of atoms of type A, has the following parameters: $\epsilon _{\mathrm {AA} }=1.0$, $\sigma _{\mathrm {AA} }=1.0$, $\epsilon _{\mathrm {AB} }=1.5$, $\sigma _{\mathrm {AB} }=0.8$, $\epsilon _{\mathrm {BB} }=0.5$ and $\sigma _{\mathrm {BB} }=0.88$. The viscous dynamics of this mixture has been studied by Pedersen, Schrøder and Dyre . Glass transition . Phase diagram .

Viscosity

Viscosity

References

Related reading

• V. I. Harismiadis, N. K. Koutras, D. P. Tassios, and A. Z. Panagiotopoulos "How good is conformal solutions theory for phase equilibrium predictions? : Gibbs ensemble simulations of binary Lennard-Jones mixtures", Fluid Phase Equilibria 65 pp. 1-18 (1991)
• Aikaterini M. Georgoulaki, loannis V. Ntouros, Dimitrios P. Tassios, and Athanassios Z. Panagiotopoulos "Phase equilibria of binary Lennard-Jones mixtures: simulation and van der Waals l-fluid theory", Fluid Phase Equilibria 100 pp. 153-170 (1994)
• Monica R. Hitchcock and Carol K. Hall "Solid–liquid phase equilibrium for binary Lennard-Jones mixtures", Journal of Chemical Physics 110 11433 (1999)
• J. N. Canongia Lopes "Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation", Molecular Physics 96 pp. 1649-1658 (1999)
• Monica H. Lamm and Carol K. Hall "Monte Carlo simulations of complete phase diagrams for binary Lennard–Jones mixtures", Fluid Phase Equilibria 182 pp. 37-46 (2001)
• Felipe J. Blas and Ichiro Fujihara "Excess properties of Lennard-Jones binary mixtures from computer simulation and theory" Molecular Physics 100 pp. 2823-2838 (2002)
• Monica H. Lamm and Carol K. Hall "Equilibria between solid, liquid, and vapor phases in binary Lennard–Jones mixtures", Fluid Phase Equilibria 194-197 pp. 197-206 (2002)
• Vincent K. Shen and Jeffrey R. Errington "Determination of fluid-phase behavior using transition-matrix Monte Carlo: Binary Lennard-Jones mixtures", Journal of Chemical Physics 122 064508 (2005)
• Javier Pérez-Pellitero, Philippe Ungerer, Gerassimos Orkoulas, and Allan D. Mackie "Critical point estimation of the Lennard-Jones pure fluid and binary mixtures", Journal of Chemical Physics 125 054515 (2006)
• Swetlana Jungblut and Christoph Dellago "Crystallization of a binary Lennard-Jones mixture", Journal of Chemical Physics 134 104501 (2011)
• Douglas J. Ashton and Nigel B. Wilding "Grand canonical simulation of phase behaviour in highly size-asymmetrical binary fluids", Molecular Physics 109 pp. 999-1007 (2011)
• F. J. Martínez-Ruiz, A. I. Moreno-Ventas Bravo and F. J. Blas "Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture", Journal of Chemical Physics 143 104706 (2015)
• Marko Mravlak, Thomas Kister, Tobias Kraus and Tanja Schilling "Structure diagram of binary Lennard-Jones clusters", Journal of Chemical Physics 145 024302 (2016)

External links

• Minimal energy binary Lennard-Jones clusters