Binary Lennard-Jones mixtures: Difference between revisions
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<ref>[http://dx.doi.org/10.1103/PhysRevE.52.4134 Walter Kob and Hans C. Andersen "Testing mode-coupling theory for a supercooled binary Lennard-Jones mixture. II. Intermediate scattering function and dynamic susceptibility", Physical Review E '''52''' 4134-4153 (1995)]</ref> | <ref>[http://dx.doi.org/10.1103/PhysRevE.52.4134 Walter Kob and Hans C. Andersen "Testing mode-coupling theory for a supercooled binary Lennard-Jones mixture. II. Intermediate scattering function and dynamic susceptibility", Physical Review E '''52''' 4134-4153 (1995)]</ref> | ||
composed of 80% of atoms of type A, has the following parameters: <math>\epsilon_{\mathrm{AA}} = 1.0</math>, <math>\sigma_{\mathrm{AA}} = 1.0</math>, <math>\epsilon_{\mathrm{AB}} = 1.5</math>, <math>\sigma_{\mathrm{AB}} = 0.8</math>, <math>\epsilon_{\mathrm{BB}} = 0.5</math> and <math>\sigma_{\mathrm{BB}} = 0.88</math>. | composed of 80% of atoms of type A, has the following parameters: <math>\epsilon_{\mathrm{AA}} = 1.0</math>, <math>\sigma_{\mathrm{AA}} = 1.0</math>, <math>\epsilon_{\mathrm{AB}} = 1.5</math>, <math>\sigma_{\mathrm{AB}} = 0.8</math>, <math>\epsilon_{\mathrm{BB}} = 0.5</math> and <math>\sigma_{\mathrm{BB}} = 0.88</math>. | ||
The viscous dynamics of this mixture has been studied by Pedersen, Schrøder and Dyre <ref>[http://dx.doi.org/10.1103/PhysRevLett.105.157801 Ulf R. Pedersen, Thomas B. Schrøder and Jeppe C. Dyre "Repulsive Reference Potential Reproducing the Dynamics of a Liquid with Attractions", Physical Review Letters '''105''' 157801 (2010)]</ref>. | The viscous dynamics of this mixture has been studied by Pedersen, Schrøder and Dyre <ref>[http://dx.doi.org/10.1103/PhysRevLett.105.157801 Ulf R. Pedersen, Thomas B. Schrøder and Jeppe C. Dyre "Repulsive Reference Potential Reproducing the Dynamics of a Liquid with Attractions", Physical Review Letters '''105''' 157801 (2010)]</ref>. | ||
[[Glass transition]] <ref>[http://dx.doi.org/10.1063/1.4927302 Peter Crowther, Francesco Turci and C. Patrick Royall "The nature of geometric frustration in the Kob-Andersen mixture", Journal of Chemical Physics '''143''' 044503 (2015)]</ref>. | |||
==References== | ==References== | ||
Revision as of 17:39, 21 September 2015
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A mixture of Lennard-Jones sites
Wahnström mixture
Kob-Andersen mixture
The Kob-Andersen mixture [2] [3] [4] composed of 80% of atoms of type A, has the following parameters: , , , , and . The viscous dynamics of this mixture has been studied by Pedersen, Schrøder and Dyre [5]. Glass transition [6].
References
- ↑ Göran Wahnström "Molecular-dynamics study of a supercooled two-component Lennard-Jones system", Physical Review A 44 pp. 3752-3764 (1991)
- ↑ Walter Kob and Hans C. Andersen "Scaling Behavior in the β-Relaxation Regime of a Supercooled Lennard-Jones Mixture", Physical Review Letters 73 pp. 1376–1379 (1994)
- ↑ Walter Kob and Hans C. Andersen "Testing mode-coupling theory for a supercooled binary Lennard-Jones mixture I: The van Hove correlation function" Physical Review E 51 4626-4641 (1995)
- ↑ Walter Kob and Hans C. Andersen "Testing mode-coupling theory for a supercooled binary Lennard-Jones mixture. II. Intermediate scattering function and dynamic susceptibility", Physical Review E 52 4134-4153 (1995)
- ↑ Ulf R. Pedersen, Thomas B. Schrøder and Jeppe C. Dyre "Repulsive Reference Potential Reproducing the Dynamics of a Liquid with Attractions", Physical Review Letters 105 157801 (2010)
- ↑ Peter Crowther, Francesco Turci and C. Patrick Royall "The nature of geometric frustration in the Kob-Andersen mixture", Journal of Chemical Physics 143 044503 (2015)
Related material
- 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)