Classical interaction model for the water molecule

Journal of Chemical Physics

Volumn 126, Issue 18, 2007, Pages

  Baranyai, András ^a   Bartók, Albert ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

COMPRESSIBILITY; DENSITY (SPECIFIC GRAVITY); DIPOLE MOMENT; ELECTRIC FIELD EFFECTS; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; SPECIFIC HEAT OF LIQUIDS;

GAS PHASE; GASEOUS WATER; ISOTHERMAL COMPRESSIBILITY; LENNARD JONES INTERACTION;

WATER ANALYSIS;

EID: 34248346304     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2730510     Document Type: Article

References (50)

1. H. J. Berendsen, J. R. Grigera, and T. P. Straatma, J. Phys. Chem. 91, 6269 (1987).
2. W. L. Jorgensen, J. Chandrashekar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
3. H. W. Horn, W. C. Swope, J. W. Pitera, J. D. Madura, T. J. Dick, G. L. Hura, and T. Head-Gordon, J. Chem. Phys. 120, 9665 (2004).
4. J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005).
5. A. Baranyai, A. Bartók, and A. A. Chialvo, J. Chem. Phys. 124, 074507 (2006).
6. A. Baranyai, A. Bartók, and A. A. Chialvo, J. Mol. Liq. 134, 94 (2007).
7. R. G. Fernandez, J. L. F. Abascal, and C. Vega, J. Chem. Phys. 124, 144506 (2006).
8. B. Guillot, J. Mol. Liq. 101, 219 (2002).
9. See, for example, M. Chaplin's site at http://www.lsbu.ac.uk/water/index. html
10. L. X. Dang, J. Chem. Phys. 97, 2659 (1992).
11. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
12. J. Brodholt, M. Sampoli, and R. Vallauri, Mol. Phys. 86, 149 (1995).
13. I. M. Svishchev, P. G. Kusalik, J. Wang, and R. J. Boyd, J. Chem. Phys. 105, 4742 (1996).
14. L. X. Dang and T. M. Chang, J. Chem. Phys. 106, 8149 (1997).
15. H. Saint-Martin, J. Hernandez-Cobos, M. I. Bernal-Uruchurtu, I. Ortega-Blake, and H. J. C. Berendsen, J. Chem. Phys. 113, 10899 (2000).
16. P. J. van Maaren and D. van der Spoel, J. Phys. Chem. B 105, 2618 (2001).
17. H. A. Stern, F. Rittner, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 115, 2237 (2001).
18. H. Yu, T. Hansson, and W. F. van Gunsteren, J. Chem. Phys. 118, 221 (2003).
19. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.2193151 124, 174504 (2006); C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 5115 (2002), and references therein.
20. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.2193151 124, 174504 (2006); C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 5115 (2002), and references therein.
21. G. Lamoureux, A. D. Mackerell, Jr., and B. Roux, J. Chem. Phys. 0021-9606 10.1063/1.1598191 119, 5185 (2003); G. Lamoureux and B. Roux, J. Chem. Phys. 0021-9606 10.1063/1.1589749 119, 3025 (2003); G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006).
22. G. Lamoureux, A. D. Mackerell, Jr., and B. Roux, J. Chem. Phys. 0021-9606 10.1063/1.1598191 119, 5185 (2003); G. Lamoureux and B. Roux, J. Chem. Phys. 0021-9606 10.1063/1.1589749 119, 3025 (2003); G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006).
23. G. Lamoureux, A. D. Mackerell, Jr., and B. Roux, J. Chem. Phys. 0021-9606 10.1063/1.1598191 119, 5185 (2003); G. Lamoureux and B. Roux, J. Chem. Phys. 0021-9606 10.1063/1.1589749 119, 3025 (2003); G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006).
24. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
25. T. R. Dyke and J. S. Muenter, J. Chem. Phys. 59, 3125 (1973).
26. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
27. See the site www.aces2.de for details and references.
28. A. Baranyai, A. Bartók, and A. A. Chialvo, J. Chem. Phys. 123, 54502 (2005).
29. P. L. Silvestrelli and M. Parinello, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.82.3308 82, 3308 (1999); P. L. Silvestrelli and M. Parinello, J. Chem. Phys. 111, 3572 (1999).
30. P. L. Silvestrelli and M. Parinello, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.82.3308 82, 3308 (1999); P. L. Silvestrelli and M. Parinello, J. Chem. Phys. 111, 3572 (1999).
31. Y. S. Badyal, M. L. Saboungi, D. L. Price, S. D. Shastri, D. R. Haeffner, and A. K. Soper, J. Chem. Phys. 112, 9206 (2000).
32. A. V. Gubskaya and P. G. Kusalik, J. Chem. Phys. 117, 5290 (2002).
33. E. R. Batista, S. S. Xantheas, and H. Jonsson, J. Chem. Phys. 109, 4546 (1998).
34. B. Chen, J. Xing, and J. I. Siepmann, J. Phys. Chem. B 104, 2391 (2000).
35. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997).
36. Y. P. Handa, D. D. Klug, and E. Whalley, Can. J. Chem. 0008-4042 10.1139/v88-156 66, 919 (1988); Y. P. Handa, D. D. Klug, and E. Whalley, J. Chem. Phys. 84, 7009 (1986).
37. Y. P. Handa, D. D. Klug, and E. Whalley, Can. J. Chem. 0008-4042 10.1139/v88-156 66, 919 (1988); Y. P. Handa, D. D. Klug, and E. Whalley, J. Chem. Phys. 84, 7009 (1986).
38. J. L. F. Abascal, E. Sanz, R. Garcia Fernandez, and C. Vega, J. Chem. Phys. 122, 234511 (2005).
39. A. A. Chialvo, A. Bartók, and A. Baranyai, J. Mol. Liq. 129, 120 (2006).
40. B. F. Nicholson, P. Clancy, and S. W. Rick, J. Cryst. Growth 293, 78 (2006).
41. S. W. Rick and A. D. J. Haymet, J. Chem. Phys. 0021-9606 10.1063/1.1568337 118, 9291 (2003); S. W. Rick, J. Chem. Phys. 122, 094504 (2005).
42. S. W. Rick and A. D. J. Haymet, J. Chem. Phys. 0021-9606 10.1063/1.1568337 118, 9291 (2003); S. W. Rick, J. Chem. Phys. 122, 094504 (2005).
43. T. R. Dyke, K. M. Mack, and J. S. Muenter, J. Chem. Phys. 66, 498 (1977).
44. L. A. Curtiss, D. J. Frurip, and M. Blander, J. Chem. Phys. 71, 2703 (1979).
45. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
46. S. W. Rick, J. Chem. Phys. 120, 6085 (2004).
47. W. L. Jorgensen, J. Chandrashekar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
48. M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996).
49. C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
50. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999).