Binary Lennard-Jones mixtures

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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 \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[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: \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 [7]. Glass transition [8]. Phase diagram [9] [10] .

Viscosity[edit]

Viscosity [11]

References[edit]

  1. Göran Wahnström "Molecular-dynamics study of a supercooled two-component Lennard-Jones system", Physical Review A 44 pp. 3752-3764 (1991)
  2. Daniele Coslovich, Giorgio Pastore "Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures", Journal of Chemical Physics 127 124504 (2007)
  3. 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)
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. 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)
  9. 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)
  10. 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)
  11. 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

External links[edit]