Stability of supercooled binary liquid mixtures

Journal of Chemical Physics

Volumn 130, Issue 22, 2009, Pages

  Toxvaerd, Søren ^a   Pedersen, Ulf R ^a   Schrøder, Thomas B ^a   Dyre, Jeppe C ^a  

^a ROSKILDE UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY-LIQUID MIXTURES; CRYSTALLIZATION TIME; FCC CRYSTALS; KINETIC TREATMENT; LENNARD-JONES MIXTURES; MIXING ENTHALPY; MOLECULAR DYNAMICS SIMULATIONS; RELATED SYSTEMS; TIME UNITS;

CRYSTALLIZATION; DYNAMICS; MOLECULAR DYNAMICS; SUPERCOOLING; SYSTEM STABILITY; THERMODYNAMIC STABILITY;

BINARY MIXTURES;

EID: 67549144912     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3144049     Document Type: Article

References (20)

1. G. Wahnström, Phys. Rev. A 1050-2947 44, 3752 (1991). 10.1103/PhysRevA.44.3752
2. W. Kob and H. C. Andersen, Phys. Rev. E 1063-651X 51, 4626 (1995) 10.1103/PhysRevE.51.4626; W. Kob and H. C. Andersen, Phys. Rev. E 1063-651X 52, 4134 (1995). 10.1103/PhysRevE.52.4134
3. T. A. Weber and F. H. Stillinger, Phys. Rev. B 0163-1829 31, 1954 (1985). 10.1103/PhysRevB.31.1954
4. U. R. Pedersen, N. P. Bailey, J. C. Dyre, and T. B. Schrøder, e-print arXiv:0706.0813; S. Toxvaerd, T. B. Schrøder, and J. C. Dyre, e-print arXiv:0712.0377.
5. U. R. Pedersen, P. Harrowell, T. B. Schrøder, and J. C. Dyre (unpublsihed).
6. See, e.g., A. Laaksonen, R. McGraw, and H. Vehkamäki, J. Chem. Phys. 0021-9606 111, 2019 (1999) and references therein. 10.1063/1.479470
7. J. R. Fernandez and P. Harrowell, Phys. Rev. E 1063-651X 67, 011403 (2003). 10.1103/PhysRevE.67.011403
8. D. W. Oxtoby, J. Phys.: Condens. Matter 0953-8984 4, 7627 (1992). 10.1088/0953-8984/4/38/001
9. P. R. ten Wolde, M. J. Ruiz-Montero, and D. Frenkel, J. Chem. Phys. 0021-9606 110, 1591 (1999). 10.1063/1.477799
10. J. S. Rowlinson, Liquid and Liquid Mixtures (Butterworths, London, 1969).
11. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954), Chap..
12. The Tfus,A can be obtained from Eq. for small xB. The melting temperature for a pure LJ system at p=10 is, T fus =1.4017 (3) and the corresponding densities are ρ (s) =1.0630 (8) and ρ (l) =0.98665 (3) of solid(s) fcc LJ particles and liquid (l). E. A. Mastny and J. J. de Pablo, J. Chem. Phys. 0021-9606 127, 104504 (2007), from where also the melting enthalpy, Δfus H can obtained using the (exact) Clapeyron equation, it is Δfus H =1.675. The mixing potential energy per solvent A particle, Δmix upot (T fus,A, xB) at p=10 are obtained from MD simulations. The mixing potential energy is self-consistent with the approximation in Eq. assumed to be temperature independent for small xB. 10.1063/1.2753149
13. S. Toxvaerd, Mol. Phys. 0026-8976 72, 159 (1991). 10.1080/ 00268979100100101
14. J. J. Morales, L. F. Rull, and S. Toxvaerd, Comput. Phys. Commun. 0010-4655 56, 129 (1989). 10.1016/0010-4655(89)90013-1
15. S. Kay, Fundamentals of Statistical Signal Processing Volume I: Estimation Theory (Prentice-Hall, Englewood Cliffs, 1993).
16. J. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 0021-9606 54, 5237 (1971). 10.1063/1.1674820
17. F. Calvo, T. V. Bogdan, V. K. de Souza, and D. J. Wales, J. Chem. Phys. 0021-9606 127, 044508 (2007). 10.1063/1.2749725
18. C. De Michele, F. Sciortino, and A. Coniglio, J. Phys.: Condens. Matter 0953-8984 16, L489 (2004). 10.1088/0953-8984/16/45/L01
19. S. R. Williams and D. J. Evans, Phys. Rev. Lett. 0031-9007 96, 015701 (2006). 10.1103/PhysRevLett.96.015701
20. L. O. Hedges, L. Maibaum, D. Chandler, and J. P. Garrahan, J. Chem. Phys. 0021-9606 127, 211101 (2007). 10.1063/1.2803062