Structure of supercooled and glassy water under pressure

Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

Volumn 60, Issue 1, 1999, Pages 1084-1087

  Starr, Francis W ^a   Bellissent Funel, Marie Claire ^b   Stanley, H Eugene ^a  

^a Boston University   (United States)

^b CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

EID: 4243468632     PISSN: 1063651X     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevE.60.1084     Document Type: Article

References (60)

1. P.G. Debenedetti, Metastable Liquids (Princeton University Press, Princeton, 1996).
2. C.A. Angell, in Water: A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1981)
3. S.-H. Chen and J. Teixeira, Adv. Chem. Phys. 64, 1 (1985)
4. J.C. Dore, in Water Science Reviews, edited by F. Franks (Cambridge University Press, Cambridge, 1985), Vol. 1.
5. A.Y. Wu, E. Whalley, and G. Dolling, Mol. Phys. 47, 603 (1982)
6. G.W. Neilson and S. Cummings, Rev. Phys. Appl. 19, 803 (1984)
7. A.V. Okhulkov, Y.N. Demianets, and Y.E. Gorbaty, J. Chem. Phys. 100, 1578 (1994).
8. M.-C. Bellissent-Funel and L. Bosio, J. Chem. Phys. 102, 3727 (1995);M.-C. Bellissent-Funel, in Physical Chemistry of Aqueous Systems, edited by H.J. White Jr., J.V. Sengers, D.B. Newmann, and J.C. Bellows (Begell House, New York, 1995), pp. 332–338.
9. F.H. Stillinger and A. Rahman, J. Chem. Phys. 61, 4973 (1974).
10. P.H. Poole, F. Sciortino, U. Essmann, and H.E. Stanley, Nature (London) 360, 324 (1992)
11. P.H. PooleF. SciortinoU. EssmannH.E. StanleyPhys. Rev. E 48, 3799 (1993)
12. Phys. Rev. EP.H. PooleF. SciortinoU. EssmannH.E. Stanley48, 4605 (1993)
13. S. Harrington, R. Zhang, P.H. Poole, F. Sciortino, and H.E. Stanley, Phys. Rev. Lett. 78, 2409 (1997).
14. R.W. Impey, M.L. Klein, and I. McDonald, J. Chem. Phys. 74, 647 (1981).
15. J.S. Tse and M.L. Klein, Phys. Rev. Lett. 58, 1672 (1988)
16. J.S. TseM.L. KleinJ. Phys. Chem. 92, 315 (1988)
17. J.D. Madura, B.M. Pettitt, and D.F. Calef, Mol. Phys. 64, 325 (1988).
18. I. Okabe, H. Tanaka, and K. Nakanishi, Phys. Rev. E 53, 2638 (1996)
19. H. Tanaka, Nature (London) 380, 328 (1996)
20. H. TanakaJ. Chem. Phys. 105, 5099 (1996).
21. S. Harrington, P.H. Poole, F. Sciortino, and H.E. Stanley, J. Chem. Phys. 107, 7443 (1997)
22. J. Chem. Phys.K. Bagchi, S. Balasubramanian, and M. Klein, 107, 8561 (1997).
23. Hydrogen Bond Networks, edited by M.-C. Bellissent-Funel and J.C. Dore (Kluwer Academic Publishers, Dordrecht, 1994)
24. Water and Biology, edited by M.-C. Bellissent-Funel (Kluwer Academic Publishers, Dordrecht, 1999).
25. O. Mishima and H.E. Stanley, Nature (London) 396, 329 (1998).
26. R.J. Speedy and C.A. Angell, J. Chem. Phys. 65, 851 (1976)
27. J. Chem. Phys.R.J. Speedy, 86, 892 (1982).
28. C.J. Roberts, A.Z. Panagiotopoulos, and P.G. Debenedetti, Phys. Rev. Lett. 77, 4386 (1996)
29. C.J. Roberts and P.G. Debenedetti, J. Chem. Phys. 105, 658 (1996).
30. O. Mishima and H.E. Stanley, Nature (London) 392, 192 (1998).
31. M.-C. Bellissent-Funel, Europhys. Lett. 42, 161 (1998).
32. H.E. Stanley and J. Teixeira, J. Chem. Phys. 73, 3404 (1980)
33. S. Sastry, F. Sciortino, P.G. Debenedetti, and H.E. Stanley, Phys. Rev. E 53, 6144 (1996)
34. L.P.N. Rebelo, P.G. Debenedetti, and S. Sastry, J. Chem. Phys. 109, 626 (1998)
35. E. La Nave, S. Sastry, F. Sciortino, and P. Tartaglia, Phys. Rev. E 59, 6348 (1999).
36. H.J.C. Berendsen, J.P.M. Postma, W.F. Van Gunsteren, A. Dinola, and J.R. Haak, J. Chem. Phys. 81, 3684 (1984).
37. O. Steinhauser, Mol. Phys. 45, 335 (1982).
38. J.-P. Ryckaert, G. Ciccotti, and H.J.C. Berendsen, J. Comput. Phys. 23, 327 (1977).
39. At atmospheric pressure, the SPC/E potential displays a density maximum at (Formula presented) 1123, a temperature 32 K and 39 K less than the experimental values for (Formula presented) and (Formula presented), respectively.
40. L. Baez and P. Clancy, J. Chem. Phys. 101, 8937 (1994).
41. At negative pressures, smaller systems may not reproduce cavitation events that we observe in larger systems. Thus it is important that we consider the large 8000 molecule systems for (Formula presented) [F.W. Starr, Ph.D. thesis, Boston University (1999)]. We also simulated one system of 64 000 molecules, but did not observe any significant differences in structure or cavitation events. We typically simulate each state point using eight processors in parallel. We obtain simulation speeds of approximately (Formula presented) per particle per update. The total simulation time is about 1000 CPU days.
42. H.J.C. Berendsen, J.R. Grigera, and T.P. Stroatsma, J. Phys. Chem. 91, 6269 (1987). The SPC/E model treats water as a rigid molecule consisting of three point charges located at the atomic centers of the oxygen and hydrogen which have an OH distance of 1.0 Å and a HOH angle of (Formula presented), the tetrahedral angle. Each hydrogen carries a charge (Formula presented) and the oxygen carries a charge (Formula presented) where e is the magnitude of the electron charge. In addition, the oxygen atoms of separate molecules interact via a Lennard-Jones potential with parameters (Formula presented) and (Formula presented).
43. Substitution of deuterium for hydrogen is expected to have little effect on the individual RDFs. Isotopic substitution is reflected by the weighting factors. To compare with experimental measurements of 4, we use weighting factors for (Formula presented), given by (Formula presented), and (Formula presented).
44. Simulations of the ST2 and MCY potential do not display a peak at 3.3 Å in (Formula presented), characteristic of the interpenetrating tetrahedral structure expected under high pressure 5728.
45. M. Canpolat , Chem. Phys. Lett. 294, 9 (1998), and references therein.
46. E. Shiratani and M. Sasai, J. Chem. Phys. 108, 3264 (1998).
47. M.-C. Bellissent-Funel, L. Bosio, and J. Teixeira, J. Phys.: Condens. Matter 3, 4065 (1991), and references therein.
48. S. T. Harrington, Ph.D. thesis, Boston University (1997).
49. M.-C. Bellissent-Funel, J. Teixeira, and L. Bosio, J. Chem. Phys. 87, 2231 (1987).
50. We obtain state points at (Formula presented) and (Formula presented) and (Formula presented) by quenching a configuration of the supercooled liquid state points at (Formula presented). The configurations analyzed at (Formula presented) are not equilibrated, as the required simulation time far exceeds the computational resources available; rather, they correspond to a glassy state quenched from the supercooled liquid. We consider these state points to be glassy since previous simulations indicate that SPC/E approaches a glass for (Formula presented) 2334.
51. P. Gallo, F. Sciortino, P. Tartaglia, and S.-H. Chen, Phys. Rev. Lett. 76, 2730 (1996)
52. F. Sciortino, P. Gallo, P. Tartaglia, and S.-H. Chen, Phys. Rev. E 54, 6331 (1996)
53. Phys. Rev. ES.-H. Chen, P. Gallo, F. Sciortino, and P. Tartaglia, 56, 4231 (1997)
54. Phys. Rev. EF. Sciortino, L. Fabbian, S.-H. Chen, and P. Tartaglia, 56, 5397 (1997)
55. F. W. Starr, S. Harrington, F. Sciortino, and H.E. StanleyPhys. Rev. Lett. 82, 3629 (1999).
56. While negative pressure is necessary to observe LDA-like structure in the simulations for (Formula presented), atmospheric pressure is sufficient to observe LDA-like structure at (Formula presented).
57. O. Mishima, J. Chem. Phys. 100, 5910 (1994).
58. While the structural similarity of the liquid and glassy states is consistent with the proposed continuity, it does not rule out the possibility of an intervening transition.
59. R.J. Speedy, P.G. Debenedetti, R.S. Smith, C. Huang, and B.D. Kay, J. Chem. Phys. 105, 240 (1996).
60. G.P. Johari, J. Chem. Phys. 105, 7079 (1996).