Dynamic and structural behavior of different rigid nonpolarizable models of water

Journal of Chemical Physics

Volumn 118, Issue 17, 2003, Pages 7954-7964

  Nieto Draghi, Carlos ^a   Bonet Avalos, Josep ^a   Rousseau, Bernard ^b  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b UNIVERSITÉ PARIS SUD   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DIFFUSION IN LIQUIDS; HARMONIC ANALYSIS; ISOTHERMS; MATHEMATICAL MODELS; THERMAL EFFECTS; WATER;

NONPOLARIZABLE MODELS; SELF DIFFUSION COEFFICIENT; TETRAHEDRAL ORDER PARAMETERS;

MOLECULAR DYNAMICS;

EID: 0038176519     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1563596     Document Type: Article

References (50)

1. H. G. Heide, Ultramicroscopy 14, 271 (1984).
2. O. Mishima and H. E. Stanley, Nature (London) 396, 329 (1984).
3. M. Yao and K. Okada, J. Phys.: Condens. Matter 10, 11495 (1998).
4. A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971).
5. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993).
6. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
7. B. Guillot and Y. Guissani, J. Chem. Phys. 108, 10162 (1998).
8. A. Chialvo and P. Cummings, J. Phys. Chem. 100, 1309 (1996).
9. A. K. Soper, Chem. Phys. 258, 121 (2000).
10. G. Hura, J. Sorenson, R. Glaeser, and T. Head-Gordon, J. Chem. Phys. 113, 9140 (2000).
11. A. Botti, F. Bruni, M. A. Ricci, and A. K. Soper, J. Chem. Phys. 109, 3180 (1998).
12. P. Jedlovsky, J. P. Broholt, F. Bruni, M. A. Ricci, and A. K. Soper, J. Chem. Phys. 108, 8528 (1998).
13. N. Matubayasi, C. Wakai, and M. Nakahara, J. Chem. Phys. 107, 9133 (1997).
14. Y. Badyal, M. Saboungi, D. Price, S. Shastri, D. Haeffner, and A. K. Soper, J. Chem. Phys. 112, 9206 (2000).
15. J. R. Errington and P. Debenedetti, Nature (London) 409, 318 (2001).
16. P. L. Chau and A. J. Hardwick, Mol. Phys. 93, 511 (1998).
17. D. van der Spoel, P. J. van Maaren, and H. J. C. Berendsen, J. Chem. Phys. 108, 10220 (1998).
18. H. J. C. Berendsen, J. R. Grigera, and T. P. Straasma, J. Phys. Chem. 91, 6269 (1987).
19. M. W. Mahoney and W. L. Jorgersen, J. Chem. Phys. 112, 8910 (2000).
20. B. Guillot and Y. Guissani, J. Chem. Phys. 114, 6720 (2001).
21. F. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974).
22. M. Yamada, S. Mossa, H. Stanley, and F. Sciortino, arXiv:cond-mat/0202094 2002.
23. H. Stanley, M. Barbosa, S. Mossa, P. Netz, F. Sciortino, F. Starr, and M. Yamada, arXiv:cond-mat/0206542 2002.
24. G. Arfken, Mathematical Methods for Physics, 1st ed. (Academic, New York, 1981).
25. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, London, 1991).
26. H. Tanaka, J. Phys.: Condens. Matter 11, L159 (1999).
27. F. C. Frank, Proc. R. Soc. London, Ser. A 215, 43 (1952).
28. M. Kleman and J. F. Sadoc, J. Phys. (France) Lett. 40, L569 (1979).
29. D. R. Nelson. Phys. Rev. B 28, 5515 (1983).
30. J. Martí, J. Padró, and E. Guàrdia, J. Chem. Phys. 105, 639 (1996).
31. D. J. Evans, Mol. Phys. 34, 317 (1997).
32. M. Svanberg, Mol. Phys. 92, 1085 (1997).
33. M. Neuman, J. Chem. Phys. 85, 1567 (1986).
34. M. P. Allen and D. J. Tildeslay, Computer Simulation of Liquids, 1st ed. (Clarendon, Oxford, 1989).
35. D. Frenkel and B. Smith, Understanding Molecular Simulation, from Algorithms to Applications, 2nd ed. (Academic, San Diego, 1996).
36. K. Krynicki, C. D. Green, and D. W. Sawyer, Faraday Discuss. Chem. Soc. 66, 199 (1980).
37. I. M. Svishchev and A. Y. Zassetsky, J. Chem. Phys. 113, 7432 (2000).
38. W. J. Lamb, G. A. Hoffman, and J. Jonas, J. Chem. Phys. 74, 6875 (1981).
39. M. S. Skaf and D. Laria, J. Chem. Phys. 113, 3499 (2000).
40. Notice that sharp peaks in the NDS experimental data at low distances correspond to intra-molecular correlations and therefore are not described by the radial distribution function defined here, which correspond to intermolecular correlations.
41. In Ref. 10, results issued by the TIP5P were compared to data obtained from ALS x-ray technique, with the same degree of agreement as with the NDS data.
42. S. J. Suresh and V. M. Naik, J. Chem. Phys. 113, 9727 (2000).
43. J. Martí, Phys. Rev. E 61, 449 (2000).
44. J. Martí, J. Chem. Phys. 110, 6876 (1999).
45. A. G. Kalinichev and S. V. Churakov, Chem. Phys. Lett. 302, 411 (1999).
46. N. Yoshii, H. Yoshie, S. Miura, and S. Okazaki, J. Chem. Phys. 109, 4873 (1998).
47. P. E. Smith and W. F. van Gunsteren, Chem. Phys. Lett. 215, 315 (1993).
48. G. Guo and Y. Zhang, Mol. Phys. 99, 283 (2001).
49. D. Bedrov and G. D. Smith, J. Chem. Phys. 113, 8080 (2000).
50. A. Glattli, X. Daura, and W. F. van Gunsteren, J. Chem. Phys. 116, 9811 (2002).