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Binary Lennard-Jones mixtures

2019-01-22T13:51:58Z

Urpedersen: /* Wahnström mixture */

{{stub-general}}
A mixture of [[Lennard-Jones model | Lennard-Jones sites]]
==Wahnström mixture==
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==
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.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>.
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/>
'''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(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/10.1063/1.479084 Monica R. Hitchcock and Carol K. Hall "Solid–liquid phase equilibrium for binary Lennard-Jones mixtures", Journal of Chemical Physics '''110''' 11433 (1999)]
*[http://dx.doi.org/10.1080/002689799164333 J. N. Canongia Lopes "Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation", Molecular Physics '''96''' pp. 1649-1658 (1999)]
*[http://dx.doi.org/10.1016/S0378-3812(01)00378-8 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)]
*[http://dx.doi.org/10.1080/00268970210142594 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)]
*[http://dx.doi.org/10.1016/S0378-3812(01)00650-1 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)]
*[http://dx.doi.org/10.1063/1.1844372 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)]
*[http://dx.doi.org/10.1063/1.2227027 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)]
*[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/10.1063/1.4930276 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]]

Binary Lennard-Jones mixtures

2019-01-22T10:12:35Z

Urpedersen:

{{stub-general}}
A mixture of [[Lennard-Jones model | Lennard-Jones sites]]
==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>
==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>
<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>
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>.
[[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/>
'''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(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/10.1063/1.479084 Monica R. Hitchcock and Carol K. Hall "Solid–liquid phase equilibrium for binary Lennard-Jones mixtures", Journal of Chemical Physics '''110''' 11433 (1999)]
*[http://dx.doi.org/10.1080/002689799164333 J. N. Canongia Lopes "Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation", Molecular Physics '''96''' pp. 1649-1658 (1999)]
*[http://dx.doi.org/10.1016/S0378-3812(01)00378-8 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)]
*[http://dx.doi.org/10.1080/00268970210142594 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)]
*[http://dx.doi.org/10.1016/S0378-3812(01)00650-1 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)]
*[http://dx.doi.org/10.1063/1.1844372 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)]
*[http://dx.doi.org/10.1063/1.2227027 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)]
*[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/10.1063/1.4930276 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]]