Binary Lennard-Jones mixtures: Difference between revisions
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A mixture of [[Lennard-Jones model | Lennard-Jones sites]] | A mixture of [[Lennard-Jones model | Lennard-Jones sites]] | ||
==Wahnström mixture== | ==Wahnström mixture== | ||
<ref>[http://dx.doi.org/10.1103/PhysRevA.44.3752 Göran Wahnström "Molecular-dynamics study of a supercooled two-component Lennard-Jones system", Physical Review A '''44''' pp. 3752-3764 (1991)]</ref> | The Wahnström mixture<ref>[http://dx.doi.org/10.1103/PhysRevA.44.3752 Göran Wahnström "Molecular-dynamics study of a supercooled two-component Lennard-Jones system", Physical Review A '''44''' pp. 3752-3764 (1991)]</ref> is a equimolar composition of A and B particles with the Lennard-Jones parameters | ||
<math>\epsilon_{\mathrm{AA}} = \epsilon_{\mathrm{AB}} = \epsilon_{\mathrm{BB}} = \sigma_{\mathrm{AA}} = 1.0</math>, | |||
<math>\sigma_{\mathrm{AB}} = 1.1</math> and | |||
<math>\sigma_{\mathrm{BB}} = 1.2</math>. | |||
At low temperature the liquid accumulate icosahedral order<ref>[http://dx.doi.org/10.1063/1.2773716 Daniele Coslovich, Giorgio Pastore "Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures", Journal of Chemical Physics '''127''' 124504 (2007)]</ref>, | |||
and may partially crystallized into the MgZn2 crystal structure<ref>[http://dx.doi.org/10.1103/PhysRevLett.104.105701 Ulf R. Pedersen, Thomas B. Schrøder, Jeppe C. Dyre, and Peter Harrowell "Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy", Physical Review Letters '''104''', 105701 (2010)]</ref>. | |||
==Kob-Andersen mixture== | ==Kob-Andersen mixture== | ||
The Kob-Andersen mixture <ref>[http://dx.doi.org/10.1103/PhysRevLett.73.1376 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)]</ref> | The Kob-Andersen mixture <ref>[http://dx.doi.org/10.1103/PhysRevLett.73.1376 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)]</ref> | ||
<ref>[http://dx.doi.org/10.1103/PhysRevE.51.4626 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)]</ref> | <ref>[http://dx.doi.org/10.1103/PhysRevE.51.4626 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)]</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> | <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> | ||
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>. | |||
[[Phase diagrams | Phase diagram]] <ref>[https://doi.org/10.1063/1.5047465 Zhongquan Chen, Weikai Qi, and Richard K. Bowles "Glass forming phase diagram and local structure of Kob–Andersen binary Lennard-Jones nanoparticles", Journal of Chemical Physics 149, 094502 (2018)]</ref> <ref>[https://doi.org/10.1103/PhysRevLett.120.165501 Ulf R. Pedersen, Thomas B. Schrøder, and Jeppe C. Dyre "Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures", Physical Review Letters '''120''' 165501 (2018)]</ref> . | |||
==Viscosity== | |||
[[Viscosity]] <ref>[https://doi.org/10.1063/1.5034779 N. Meyer, J.-F. Wax, and H. Xu "Viscosity of Lennard-Jones mixtures: A systematic study and empirical law", Journal of Chemical Physics '''148''' 234506 (2018)]</ref> | |||
==References== | ==References== | ||
<references/> | <references/> | ||
'''Related | '''Related reading''' | ||
*[http://dx.doi.org/10.1016/0378-3812(91)87014-Z 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)] | *[http://dx.doi.org/10.1016/0378-3812(91)87014-Z 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)] | ||
*[http://dx.doi.org/10.1016/0378-3812(94)80007-3 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)] | *[http://dx.doi.org/10.1016/0378-3812(94)80007-3 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)] | ||
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*[http://dx.doi.org/10.1063/1.3556664 Swetlana Jungblut and Christoph Dellago "Crystallization of a binary Lennard-Jones mixture", Journal of Chemical Physics '''134''' 104501 (2011)] | *[http://dx.doi.org/10.1063/1.3556664 Swetlana Jungblut and Christoph Dellago "Crystallization of a binary Lennard-Jones mixture", Journal of Chemical Physics '''134''' 104501 (2011)] | ||
*[http://dx.doi.org/10.1080/00268976.2010.482067 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)] | *[http://dx.doi.org/10.1080/00268976.2010.482067 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)] | ||
*[http://dx.doi.org/10.1063/1.4930276 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)] | |||
*[http://dx.doi.org/10.1063/1.4954938 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== | |||
*[http://softmattertheory.lu/clusters.html Minimal energy binary Lennard-Jones clusters] | |||
[[category: mixtures]] | [[category: mixtures]] | ||
Latest revision as of 14:51, 22 January 2019
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A mixture of Lennard-Jones sites
Wahnström mixture[edit]
The Wahnström mixture[1] is a equimolar composition of A and B particles with the Lennard-Jones parameters , and . At low temperature the liquid accumulate icosahedral order[2], and may partially crystallized into the MgZn2 crystal structure[3].
Kob-Andersen mixture[edit]
The Kob-Andersen mixture [4] [5] [6] 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 [7]. Glass transition [8]. Phase diagram [9] [10] .
Viscosity[edit]
References[edit]
- ↑ Göran Wahnström "Molecular-dynamics study of a supercooled two-component Lennard-Jones system", Physical Review A 44 pp. 3752-3764 (1991)
- ↑ Daniele Coslovich, Giorgio Pastore "Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures", Journal of Chemical Physics 127 124504 (2007)
- ↑ Ulf R. Pedersen, Thomas B. Schrøder, Jeppe C. Dyre, and Peter Harrowell "Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy", Physical Review Letters 104, 105701 (2010)
- ↑ 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)
- ↑ Zhongquan Chen, Weikai Qi, and Richard K. Bowles "Glass forming phase diagram and local structure of Kob–Andersen binary Lennard-Jones nanoparticles", Journal of Chemical Physics 149, 094502 (2018)
- ↑ Ulf R. Pedersen, Thomas B. Schrøder, and Jeppe C. Dyre "Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures", Physical Review Letters 120 165501 (2018)
- ↑ N. Meyer, J.-F. Wax, and H. Xu "Viscosity of Lennard-Jones mixtures: A systematic study and empirical law", Journal of Chemical Physics 148 234506 (2018)
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)