Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids

Journal of Chemical Physics

Volumn 135, Issue 13, 2011, Pages

  Toxvaerd, Søren ^a   Dyre, Jeppe C ^a  

^a ROSKILDE UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY (SPECIFIC GRAVITY); LIQUIDS; THERMODYNAMICS; VAN DER WAALS FORCES;

ATTRACTIVE FORCE; COORDINATION SHELLS; EQUILIBRIUM STRUCTURES; LENNARD JONES MIXTURE; LENNARD-JONES LIQUIDS; REPULSIVE FORCES; SIMPLE LIQUIDS; STATICS AND DYNAMICS;

DYNAMICS;

EID: 80054687629     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3643123     Document Type: Article

References (38)

1. J. D. van der Waals, " On the continuity of the gaseous and liquid states.," Ph.D. dissertation (Universiteit Leiden, 1873).
2. J. S. Rowlinson and B. Widom, Molecular Theory of Capillarity (Clarendon, Oxford, 1982), Chap. 1.6.
3. B. Widom, Science 157, 375 (1967). 10.1126/science.157.3787.375
4. M. E. Fisher, J. Math. Phys. 5, 944 (1964). 10.1063/1.1704197
5. B. Widom, J. Chem. Phys. 43, 3898 (1965). 10.1063/1.1696618
6. R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954). 10.1063/1.1740409
7. H. C. Longuet-Higgens and B. Widom, Mol. Phys. 8, 549 (1964). 10.1080/00268976400100611
8. J. A. Barker and D. Henderson, J. Chem. Phys. 47, 4714 (1967). 10.1063/1.1701689
9. J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 54, 5237 (1971). 10.1063/1.1674820
10. H. S. Kang, C. S. Lee, T. Ree, and F. H. Ree, J. Chem. Phys. 82, 414 (1985). 10.1063/1.448762
11. R. W. Hall and P. G. Wolynes, J. Phys. Chem. B 112, 301 (2008). 10.1021/jp075017j (Pubitemid 351184603)
12. J. A. Barker and D. Henderson, Rev. Mod. Phys. 48, 587 (1976). 10.1103/RevModPhys.48.587
13. L. Berthier and G. Tarjus, Phys. Rev. Lett. 103, 170601 (2009). 10.1103/PhysRevLett.103.170601
14. W. Kob and H. C. Andersen, Phys. Rev. E 51, 4626 (1995); 10.1103/PhysRevE.51.4626
15. W. Kob and H. C. Andersen, Phys. Rev. E 52, 4134 (1995). 10.1103/PhysRevE.52.4134
16. U. R. Pedersen, T. B. Schrøder, and J. C. Dyre, Phys. Rev. Lett. 105, 157801 (2010). 10.1103/PhysRevLett.105.157801
17. L. Berthier and G. Tarjus, J. Chem. Phys. 134, 214503 (2011). 10.1063/1.3592709
18. S. Toxvaerd and J. C. Dyre, J. Chem. Phys. 134, 081102 (2011). 10.1063/1.3558787
19. J. Frenkel, Kinetic Theory of Liquids (Dover, New York, 1955), p. 106.
20. H. Eyring, J. Chem. Phys. 4, 283 (1936). 10.1063/1.1749836
21. J. E. Lennard-Jones, Proc. R. Soc. London A106, 463 (1924). 10.1098/rspa.1924.0082
22. J. E. Lennard-Jones and A. F. Devonshire, Proc. R. Soc. London A169, 317 (1939). 10.1098/rspa.1939.0002
23. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954), Chaps. and.
24. J. S. Rowlinson and C. F. Curtiss, J. Chem. Phys. 19, 1519 (1951). 10.1063/1.1748114
25. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science Publications, Oxford, 1987); D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, New York, 2002).
26. For MD details see S. Toxvaerd, Mol. Phys. 72, 159 (1991). The units of length, energy, and time are σ, ε, and σ m/ε, respectively. 10.1080/00268979100100101
27. N. P. Bailey, U. R. Pedersen, N. Gnan, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 129, 184507 (2008). 10.1063/1.2982247
28. N. Gnan, T. B. Schrøder, U. R. Pedersen, N. P. Bailey, and J. C. Dyre, J. Chem. Phys. 131, 234504 (2009). 10.1063/1.3265957
29. See, e.g., D. Chandler, Introduction to Modern Statistical Mechanics (Oxford University Press, Oxford, 1987).
30. T. Young and H. C. Andersen, J. Phys. Chem. B 118, 3447 (2003); 10.1063/1.1553757
31. T. Young and H. C. Andersen, J. Phys. Chem. B 109, 2985 (2005). 10.1021/jp0454927 (Pubitemid 40304480)
32. S. Toxvaerd, U. R. Pedersen, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 130, 224501 (2009). 10.1063/1.3144049
33. C. Rehwald, O. Rubner, and A. Heuer, Phys. Rev. Lett. 105, 117801 (2010). 10.1103/PhysRevLett.105.117801
34. M. Tripathy and K. S. Schweizer, Phys. Rev. E 83, 041406 (2011). 10.1103/PhysRevE.83.041406
35. A. Paliwal, D. Asthagiri, L. R. Pratt, H. S. Ashbaugh, and M. E. Paulaitis, J. Chem. Phys. 124, 224502 (2006); 10.1063/1.2202350 (Pubitemid 43893869)
36. J. K. Shah, D. Asthagiri, L. R. Pratt, and M. E. Paulaitis, J. Chem. Phys. 127, 144508 (2007); 10.1063/1.2766940 (Pubitemid 47569022)
37. S. Merchant, J. K. Shah, and D. Asthagiri, J. Chem. Phys. 134, 124514 (2011). 10.1063/1.3572058
38. S. Zhou and J. R. Solana, Chem. Rev. 109, 2829 (2009). 10.1021/cr900094p