Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations

Journal of Chemical Physics

Volumn 134, Issue 14, 2011, Pages

  Qvist, Johan ^a   Schober, Helmut ^b   Halle, Bertil ^a  

^a LUND UNIVERSITY   (Sweden)

^b INSTITUT LAUE LANGEVIN   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CALORIMETRIC GLASS TRANSITION; COARSE GRAINING; CONTINUOUS-TIME RANDOM WALK MODELS; DYNAMICAL HETEROGENEITIES; DYNAMICAL SINGULARITIES; GAUSSIANS; GLASS TRANSITION TEMPERATURE; H-BONDS; HIGH QUALITY; JUMP LENGTH; LENGTH SCALE; LIQUID WATER; LOW-ORDER MOMENTS; MACROSCOPIC DIFFUSION; MODEL FREE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; NEWTONIANS; PICOSECOND TIME SCALE; PICOSECONDS; Q-DEPENDENCE; QUASI ELASTIC NEUTRON SCATTERING; SINGLE-MOLECULE DYNAMICS; STRETCHED EXPONENTIAL; STRUCTURAL FLUCTUATIONS; SUPERCOOLED STATE; SUPERCOOLED WATER; TEMPERATURE INCREASE; THREE-DIMENSIONAL NETWORKS; WAITING TIME DISTRIBUTIONS;

EXPONENTIAL FUNCTIONS; FREEZING; GLASS; GLASS TRANSITION; MOLECULAR DYNAMICS; NEUTRON SCATTERING; QUALITY ASSURANCE; STRUCTURAL DYNAMICS; SUPERCOOLING; TRAJECTORIES;

DYNAMICS;

WATER;

ALGORITHM; ARTICLE; CHEMISTRY; CONFORMATION; DIFFUSION; METHODOLOGY; MOLECULAR DYNAMICS; NEUTRON; NEUTRON DIFFRACTION; TEMPERATURE; THERMODYNAMICS;

ALGORITHMS; DIFFUSION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; NEUTRON DIFFRACTION; NEUTRONS; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 79954617035     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3578472     Document Type: Article

References (85)

1. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, Oxford, 1969).
2. G. N. I. Clark, C. D. Cappa, J. D. Smith, R. J. Saykally, and T. Head-Gordon, Mol. Phys. 108, 1415 (2010). 10.1080/00268971003762134
3. D. Kraemer, M. L. Cowan, A. Paarmann, N. Huse, E. T. J. Nibbering, T. Elsaesser, and R. J. D. Miller, Proc. Natl. Acad. Sci. U.S.A. 105, 437 (2008). 10.1073/pnas.0705792105 (Pubitemid 351171726)
4. S. T. Roberts, K. Ramasesha, and A. Tokmakoff, Acc. Chem. Res. 42, 1239 (2009). 10.1021/ar900088g
5. T. Yagasaki and S. Saito, Acc. Chem. Res. 42, 1250 (2009). 10.1021/ar900007s
6. H. J. Bakker and J. L. Skinner, Chem. Rev. 110, 1498 (2010). 10.1021/cr9001879
7. A. Luzar and D. Chandler, Nature 379, 55 (1996). 10.1038/379055a0
8. D. Laage and J. T. Hynes, Science 311, 832 (2006). 10.1126/science. 1122154 (Pubitemid 43228843)
9. G. Stirnemann and D. Laage, J. Phys. Chem. Lett. 1, 1511 (2010). 10.1021/jz100385r
10. I. Ohmine, J. Phys. Chem. 99, 6767 (1995). 10.1021/j100018a004
11. C. A. Angell, Annu. Rev. Phys. Chem. 34, 593 (1983). 10.1146/annurev.pc. 34.100183.003113
12. P. G. Debenedetti, J. Phys. Condens. Matter 15, R1669 (2003). 10.1088/0953-8984/15/45/R01
13. R. J. Speedy and C. A. Angell, J. Chem. Phys. 65, 851 (1976). 10.1063/1.433153
14. C. A. Angell, Science 319, 582 (2008). 10.1126/science.1131939 (Pubitemid 351197054)
15. C. A. Angell, K. L. Ngai, G. B. McKenna, P. F. McMillan, and S. W. Martin, J. Appl. Phys. 88, 3113 (2000). 10.1063/1.1286035
16. M. Goldstein, J. Chem. Phys. 51, 3728 (1969). 10.1063/1.1672587
17. F. H. Stillinger, Phys. Rev. B 41, 2409 (1990). 10.1103/PhysRevB.41.2409
18. W. Götze and L. Sjögren, Rep. Prog. Phys. 55, 241 (1992). 10.1088/0034-4885/55/3/001
19. P. G. Debenedetti, Metastable Liquids (Princeton University, Princeton, NJ, 1996).
20. P. G. Debenedetti and F. H. Stillinger, Nature 410, 259 (2001). 10.1038/35065704 (Pubitemid 32218700)
21. A. Heuer, J. Phys. Condens. Matter 20, 373101 (2008). 10.1088/0953-8984/20/37/373101
22. F. Sciortino, P. Gallo, P. Tartaglia, and S.-H. Chen, Phys. Rev. E 54, 6331 (1996). 10.1103/PhysRevE.54.6331
23. F. Sciortino, L. Fabbian, S.-H. Chen, and P. Tartaglia, Phys. Rev. E 56, 5397 (1997). 10.1103/PhysRevE.56.5397
24. A. Scala, F. W. Starr, E. L. Nave, F. Sciortino, and H. E. Stanley, Nature 406, 166 (2000). 10.1038/35018034 (Pubitemid 30468993)
25. N. Giovambattista, F. W. Starr, F. Sciortino, S. V. Buldyrev, and H. E. Stanley, Phys. Rev. E 65, 041502 (2002). 10.1103/PhysRevE.65.041502 (Pubitemid 40618818)
26. J. A. Rodríguez Fris, G. A. Appignanesi, E. La Nave, and F. Sciortino, Phys. Rev. E 75, 041501 (2007). 10.1103/PhysRevE.75.041501 (Pubitemid 46559783)
27. S. W. Lovesey, Theory of Neutron Scattering from Condensed Matter (Clarendon, Oxford, 1984), Vol. 1.
28. M. Bée, Quasielastic Neutron Scattering (Hilger, Bristol, 1988).
29. P. A. Egelstaff, An Introduction to the Liquid State, 2nd ed. (Clarendon, Oxford, 1994).
30. M. Sakamoto, B. N. Brockhouse, R. G. Johnson, and N. K. Pope, J. Phys. Soc. Jpn. 17 (Suppl. B2), 370 (1962).
31. P. von Blanckenhagen, Ber. Bunsenges. Phys. Chem. 76, 891 (1972).
32. K. S. Singwi and A. Sjölander, Phys. Rev. 119, 863 (1960). 10.1103/PhysRev.119.863
33. C. T. Chudley and R. J. Elliott, Proc. Phys. Soc. London 77, 353 (1961). 10.1088/0370-1328/77/2/319
34. S.-H. Chen, J. Teixeira, and R. Nicklow, Phys. Rev. A 26, 3477 (1982). 10.1103/PhysRevA.26.3477
35. J. Teixeira, M.-C. Bellissent-Funel, S.-H. Chen, and A. J. Dianoux, Phys. Rev. A 31, 1913 (1985). 10.1103/PhysRevA.31.1913
36. F. Cavatorta, A. Deriu, D. D. Cola, and H. D. Middendorf, J. Phys. Condens. Matter 6, A113 (1994). 10.1088/0953-8984/6/23A/013
37. D. Russo, R. K. Murarka, J. R. D. Copley, and T. Head-Gordon, J. Phys. Chem. B 109, 12966 (2005). 10.1021/jp051137k (Pubitemid 40999823)
38. M. R. Harpham, N. E. Levinger, and B. M. Ladanyi, J. Phys. Chem. B 112, 283 (2008). 10.1021/jp074985j (Pubitemid 351184601)
39. J. Teixeira, M.-C. Bellissent-Funel, and S.-H. Chen, J. Mol. Liq. 48, 123 (1991). 10.1016/0167-7322(91)80003-M (Pubitemid 21725761)
40. D. Laage, J. Phys. Chem. B 113, 2684 (2009). 10.1021/jp900307n
41. D. Laage and J. T. Hynes, J. Phys. Chem. B 112, 14230 (2008). 10.1021/jp805217u
42. J. J. Ullo, Phys. Rev. A 36, 816 (1987). 10.1103/PhysRevA.36.816
43. S.-H. Chen, P. Gallo, F. Sciortino, and P. Tartaglia, Phys. Rev. E 56, 4231 (1997). 10.1103/PhysRevE.56.4231
44. S.-H. Chen, C. Liao, F. Sciortino, P. Gallo, and P. Tartaglia, Phys. Rev. E 59, 6708 (1999). 10.1103/PhysRevE.59.6708
45. L. Liu, A. Faraone, and S.-H. Chen, Phys. Rev. E 65, 041506 (2002). 10.1103/PhysRevE.65.041506 (Pubitemid 40618821)
46. A. Cunsolo, A. Orecchini, C. Petrillo, and F. Sacchetti, J. Chem. Phys. 124, 084503 (2006). 10.1063/1.2174007
47. A. Cunsolo, A. Orecchini, C. Petrillo, and F. Sacchetti, J. Phys. Chem. B 114, 16713 (2010). 10.1021/jp1073768
48. L. Liu, A. Faraone, C.-Y. Mou, C.-W. Yen, and S.-H. Chen, J. Phys. Condens. Matter 16, S5403 (2004). 10.1088/0953-8984/16/45/007
49. M. Nakada, K. Maruyama, O. Yamamuro, and M. Misawa, J. Chem. Phys. 130, 074503 (2009). 10.1063/1.3073881
50. E. Mamontov, J. Phys. Chem. B 113, 14073 (2009). 10.1021/jp904734y
51. V. F. Sears, Can. J. Phys. 45, 237 (1967). 10.1037/009133
52. E. Farhi, V. Hugovieux, M. R. Johnson, and W. Kob, J. Comput. Phys. 228, 5251 (2009). 10.1016/j.jcp.2009.04.006
53. W. S. Price, H. Ide, and Y. Arata, J. Phys. Chem. A 103, 448 (1999). 10.1021/jp9839044
54. R. Mills, J. Phys. Chem. 77, 685 (1973). 10.1021/j100624a025
55. J. Ollivier and J.-M. Zanotti, Collection SFN 10, 379 (2010). 10.1051/sfn:2010006
56. J. A. C. Weideman, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 31, 1497 (1994). 10.1137/0731077
57. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
58. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
59. D. E. Hare and C. M. Sorensen, J. Chem. Phys. 87, 4840 (1987). 10.1063/1.453710
60. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
61. D. van der Spoel, P. J. van Maaren, and H. J. C. Berendsen, J. Chem. Phys. 108, 10220 (1998). 10.1063/1.476482
62. I.-C. Yeh and G. Hummer, J. Phys. Chem. B 108, 15873 (2004). 10.1021/jp0477147
63. C. H. Cho, J. Urquidi, S. Singh, and G. W. Robinson, J. Phys. Chem. B 103, 1991 (1999). 10.1021/jp9842953
64. A. Abragam, The Principles of Nuclear Magnetism (Clarendon, Oxford, 1961).
65. J. C. Hindman, J. Chem. Phys. 60, 4488 (1974). 10.1063/1.1680928
66. R. Ludwig, F. Weinhold, and T. C. Farrar, J. Chem. Phys. 103, 6941 (1995). 10.1063/1.470371
67. G. Ruocco and F. Sette, Condens. Matter Phys. 11, 29 (2008).
68. A. Cimatoribus, S. Saccani, F. Bencivenga, A. Gessini, M. G. Izzo, and C. Masciovecchio, New J. Phys. 12, 053008 (2010). 10.1088/1367-2630/12/5/053008
69. N. G. van Kampen, Stochastic Processes in Physics and Chemistry (North-Holland, Amsterdam, 1981).
70. H. Schober, Collection SFN 10, 159 (2010). 10.1051/sfn:2010003
71. F. Volino, J.-C. Perrin, and S. Lyonnard, J. Phys. Chem. B 110, 11217 (2006). 10.1021/jp061103s (Pubitemid 43999484)
72. See supplementary material at http://dx.doi.org/10.1063/1.3578472 E-JCPSA6-134-053115 for supporting figures S1- S8.
73. D. D. Cola, A. Deriu, M. Sampoli, and A. Torcini, J. Chem. Phys. 104, 4223 (1996). 10.1063/1.471233
74. T. Bryk and A. D. J. Haymet, Mol. Simul. 30, 131 (2004). 10.1080/0892702031000152172 (Pubitemid 40026334)
75. K. R. Harris and L. A. Woolf, J. Chem. Soc., Faraday Trans. 176, 377 (1980). 10.1039/f19807600377
76. M.-C. Bellissent-Funel and J. Teixeira, J. Mol. Struct. 250, 213 (1991). 10.1016/0022-2860(91)85029-3
77. E. W. Montroll and G. H. Weiss, J. Math. Phys. 6, 167 (1965). 10.1063/1.1704269
78. H. C. Torrey, Phys. Rev. 92, 962 (1953). 10.1103/PhysRev.92.962
79. O. Rubner and A. Heuer, Phys. Rev. E 78, 011504 (2008). 10.1103/PhysRevE.78.011504
80. P. L. Hall and D. K. Ross, Mol. Phys. 42, 673 (1981). 10.1080/00268978100100521
81. J. W. Haus and K. W. Kehr, Phys. Rep. 150, 263 (1987). 10.1016/0370-1573(87)90005-6
82. A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971). 10.1063/1.1676585
83. H. S. Frank, Proc. R. Soc. London, Ser. A 247, 481 (1958). 10.1098/rspa.1958.0206
84. J. Swenson and J. Teixeira, J. Chem. Phys. 132, 014508 (2010). 10.1063/1.3285286
85. F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982). 10.1103/PhysRevA.25.978