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Energy relaxation of intermolecular motions in supercooled water and ice: A molecular dynamics study

Source: J. Chem. Phys. 135, 244511 (2012); http://dx.doi.org/10.1063/1.3671993

Published 29 December 2011

KEYWORDS and PACS
Keywords
PACS
  • 61.25.Em
    Structure of molecular liquids
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2011
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PUBLICATION DATA
ISSN:
1553-9628 (online)
Publisher:
AIP is a member of CrossRef AIP
Takuma Yagasaki1 and Shinji Saito1,2
1Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, Aichi, 444-8585, Japan
2The Graduate University for Advanced Studies, Myodaiji, Okazaki, Aichi, 444-8585, Japan
We investigate the energy relaxation of intermolecular motions in liquid water at temperatures ranging from 220 K to 300 K and in ice at 220 K using molecular dynamics simulations. We employ the recently developed frequency resolved transient kinetic energy analysis, which provides detailed information on energy relaxation in condensed phases like two-color pump-probe spectroscopy. It is shown that the energy cascading in liquid water is characterized by four processes. The temperature dependences of the earlier three processes, the rotational-rotational, rotational-translational, and translational-translational energy transfers, are explained in terms of the density of states of the intermolecular motions. The last process is the slow energy transfer arising from the transitions between potential energy basins caused by the excitation of the low frequency translational motion. This process is absent in ice because the hydrogen bond network rearrangement, which accompanies the interbasin transitions in liquid water, cannot take place in the solid phase. We find that the last process in supercooled water is well approximated by a stretched exponential function. The stretching parameter, beta, decreases from 1 to 0.72 with decreasing temperature. This result indicates that the dynamics of liquid water becomes heterogeneous at lower temperatures. ©2011 American Institute of Physics
History: Received 19 October 2011; accepted 5 December 2011; published 29 December 2011
Digital Object Identifier: http://dx.doi.org/10.1063/1.3671993

REFERENCES (86)

For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. D. Eisenberg and W. Kauzmann, The Structures and Properties of Water (Oxford, London, 1969).
  2. I. Ohmine and H. Tanaka, Chem. Rev. 93, 2545 (1993).
  3. S. Mukamel, Nonlinear Optical Spectroscopy (Oxford, New York, 1995).
  4. E. T. J. Nibbering and T. Elsaesser, Chem. Rev. 104, 1887 (2004).
  5. R. M. Hochstrasser, Proc. Natl. Acad. Sci. U.S.A. 104, 14190 (2007).
  6. S. Woutersen and H. J. Bakker, Nature (London) 402, 507 (1999).
  7. A. J. Lock and H. J. Bakker, J. Chem. Phys. 117, 1708 (2002).
  8. M. L. Cowan, B. D. Bruner, N. Huse, J. R. Dwyer, B. Chugh, E. T. J. Nibbering, T. Elsaesser, and R. J. D. Miller, Nature (London) 434, 199 (2005).
  9. N. Huse, S. Ashihara, E. T. J. Nibbering, and T. Elsaesser, Chem. Phys. Lett. 404, 389 (2005).
  10. S. Ashihara, N. Huse, A. Espagne, E. T. J. Nibbering, and T. Elsaesser, Chem. Phys. Lett. 424, 66 (2006).
  11. S. Ashihara, N. Huse, A. Espagne, E. T. J. Nibbering, and T. Elsaesser, J. Phys. Chem. A 111, 743 (2007).
  12. S. Ashihara, S. Fujioka, and K. Shibuya, Chem. Phys. Lett. 502, 57 (2011).
  13. J. Lindner, P. Vohringer, M. S. Pshenichnikov, D. Cringus, D. A. Wiersma, and M. Mostovoy, Chem. Phys. Lett. 421, 329 (2006).
  14. J. Lindner, D. Cringus, M. S. Pshenichnikov, and P. Vohringer, Chem. Phys. 341, 326 (2007).
  15. L. Chieffo, J. Shattuck, J. J. Amsden, S. Erramilli, and L. D. Ziegler, Chem. Phys. 341, 71 (2007).
  16. J. Stenger, D. Madsen, P. Hamm, E. T. J. Nibbering, and T. Elsaesser, Phys. Rev. Lett. 87, 027401 (2001).
  17. J. Stenger, D. Madsen, P. Hamm, E. T. J. Nibbering, and T. Elsaesser, J. Phys. Chem. A 106, 2341 (2002).
  18. J. B. Asbury, T. Steinel, C. Stromberg, S. A. Corcelli, C. P. Lawrence, J. L. Skinner, and M. D. Fayer, J. Phys. Chem. A 108, 1107 (2004).
  19. C. J. Fecko, J. D. Eaves, J. J. Loparo, A. Tokmakoff, and P. L. Geissler, Science 301, 1698 (2003).
  20. C. J. Fecko, J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. 122, 054506 (2005).
  21. J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. 125, 194521 (2006).
  22. J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. 125, 194522 (2006).
  23. O. F. A. Larsen and S. Woutersen, J. Chem. Phys. 121, 12143 (2004).
  24. P. Bodis, O. F. A. Larsen, and S. Woutersen, J. Phys. Chem. A 109, 5303 (2005).
  25. H. J. Bakker, Y. L. A. Rezus, and R. L. A. Timmer, J. Phys. Chem. A 112, 11523 (2008).
  26. H. J. Bakker and J. L. Skinner, Chem. Rev. 110, 1498 (2010).
  27. 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).
  28. D. E. Moilanen, E. E. Fenn, Y. S. Lin, J. L. Skinner, B. Bagchi, and M. D. Fayer, Proc. Natl. Acad. Sci. U.S.A. 105, 5295 (2008).
  29. D. Schwarzer, J. Lindner, and P. Vohringer, J. Phys. Chem. A 110, 2858 (2006).
  30. T. Schafer, J. Lindner, P. Vohringer, and D. Schwarzer, J. Chem. Phys. 130, 224502 (2009).
  31. R. A. Nicodemus, K. Ramasesha, S. T. Roberts, and A. Tokmakoff, J. Phys. Chem. Lett. 1, 1068 (2010).
  32. S. Woutersen, U. Emmerichs, H. K. Nienhuys, and H. J. Bakker, Phys. Rev. Lett. 81, 1106 (1998).
  33. H. Iglev, M. Schmeisser, K. Simeonidis, A. Thaller, and A. Laubereau, Nature (London) 439, 183 (2006).
  34. A. M. Dokter and H. J. Bakker, J. Chem. Phys. 128, 024502 (2008).
  35. F. Perakis and P. Hamm, J. Phys. Chem. B 115, 5289 (2011).
  36. C. P. Lawrence and J. L. Skinner, J. Chem. Phys. 118, 264 (2003).
  37. R. Rey, K. B. Moller, and J. T. Hynes, Chem. Rev. 104, 1915 (2004).
  38. K. B. Moller, R. Rey, and J. T. Hynes, J. Phys. Chem. A 108, 1275 (2004).
  39. J. R. Schmidt, S. A. Corcelli, and J. L. Skinner, J. Chem. Phys. 123, 044513 (2005).
  40. H. Torii, J. Phys. Chem. A 110, 9469 (2006).
  41. J. R. Schmidt, S. T. Roberts, J. J. Loparo, A. Tokmakoff, M. D. Fayer, and J. L. Skinner, Chem. Phys. 341, 143 (2007).
  42. A. Paarmann, T. Hayashi, S. Mukamel, and R. J. D. Miller, J. Chem. Phys. 128, 191103 (2008).
  43. B. S. Mallik, A. Semparithi, and A. Chandra, J. Phys. Chem. A 112, 5104 (2008).
  44. F. Ingrosso, R. Rey, T. Elsaesser, and J. T. Hynes, J. Phys. Chem. A 113, 6657 (2009).
  45. R. Rey, F. Ingrosso, T. Elsaesser, and J. T. Hynes, J. Phys. Chem. A 113, 8949 (2009).
  46. T. L. C. Jansen, B. M. Auer, M. Yang, and J. L. Skinner, J. Chem. Phys. 132, 224503 (2010).
  47. T. Yagasaki, J. Ono, and S. Saito, J. Chem. Phys. 131, 164511 (2009).
  48. T. Yagasaki and S. Saito, J. Chem. Phys. 128, 154521 (2008).
  49. T. Yagasaki and S. Saito, Acc. Chem. Res. 42, 1250 (2009).
  50. T. Yagasaki and S. Saito, J. Chem. Phys. 134, 184503 (2011).
  51. R. M. Whitnell, K. R. Wilson, and J. T. Hynes, J. Chem. Phys. 96, 5354 (1992).
  52. I. Chorny, J. Vieceli, and I. Benjamin, J. Chem. Phys. 116, 8904 (2002).
  53. N. Winter, I. Chorny, J. Vieceli, and I. Benjamin, J. Chem. Phys. 119, 2127 (2003).
  54. A. Kandratsenka, J. Schroeder, D. Schwarzer, and V. S. Vikhrenko, J. Chem. Phys. 130, 174507 (2009).
  55. R. M. Whitnell, K. R. Wilson, and J. T. Hynes, J. Phys. Chem. 94, 8625 (1990).
  56. C. Heidelbach, V. S. Vikhrenko, D. Schwarzer, and J. Schroeder, J. Chem. Phys. 110, 5286 (1999).
  57. S. M. Li and W. H. Thompson, Chem. Phys. Lett. 383, 326 (2004).
  58. S. M. Li, T. D. Shepherd, and W. H. Thompson, J. Phys. Chem. A 108, 7347 (2004).
  59. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
  60. C. Vega, E. Sanz, and J. L. F. Abascal, J. Chem. Phys. 122, 114507 (2005).
  61. C. Vega, M. Martin-Conde, and A. Patrykiejew, Mol. Phys. 104, 3583 (2006).
  62. A. D. J. Haymet, S. C. Gay, and E. J. Smith, J. Chem. Phys. 116, 8876 (2002).
  63. G. E. Walrafen, Y. C. Chu, and G. J. Piermarini, J. Phys. Chem. 100, 10363 (1996).
  64. G. Garberoglio, R. Vallauri, and G. Sutmann, J. Chem. Phys. 117, 3278 (2002).
  65. J. R. Errington and P. G. Debenedetti, Nature (London) 409, 318 (2001).
  66. I. Ohmine and H. Tanaka, J. Chem. Phys. 93, 8138 (1990).
  67. M. Cho, G. R. Fleming, S. Saito, I. Ohmine, and R. M. Stratt, J. Chem. Phys. 100, 6672 (1994).
  68. M. Matsumoto and I. Ohmine, J. Chem. Phys. 104, 2705 (1996).
  69. I. Ohmine and S. Saito, Acc. Chem. Res. 32, 741 (1999).
  70. A. Luzar and D. Chandler, Nature (London) 379, 55 (1996).
  71. C. A. Angell, Science 267, 1924 (1995).
  72. P. G. Debenedetti and F. H. Stillinger, Nature (London) 410, 259 (2001).
  73. M. D. Ediger, Annu. Rev. Phys. Chem. 51, 99 (2000).
  74. R. Richert, J. Phys.: Condens. Matter 14, R703 (2002).
  75. K. Kim and S. Saito, Phys. Rev. E 79, 060501(R) (2009).
  76. K. Kim and S. Saito, J. Chem. Phys. 133, 044511 (2010).
  77. N. Giovambattista, M. G. Mazza, S. V. Buldyrev, F. W. Starr, and H. E. Stanley, J. Phys. Chem. B 108, 6655 (2004).
  78. N. Giovambattista, S. V. Buldyrev, H. E. Stanley, and F. W. Starr, Phys. Rev. E 72, 011202 (2005).
  79. M. N. Berberan-Santos, E. N. Bodunov, and B. Valeur, Chem. Phys. 315, 171 (2005).
  80. F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. Lett. 82, 2294 (1999).
  81. C. A. Angell, K. Ito, and C. T. Moynihan, Nature (London) 398, 492 (1999).
  82. F. W. Starr, C. A. Angell, and H. E. Stanley, Physica A 323, 51 (2003).
  83. S. H. Chen, A. Faraone, L. Liu, C. Y. Mou, and C. W. Yen, J. Chem. Phys. 121, 10843 (2004).
  84. L. M. Xu, P. Kumar, S. V. Buldyrev, S. H. Chen, P. H. Poole, F. Sciortino, and H. E. Stanley, Proc. Natl. Acad. Sci. U.S.A. 102, 16558 (2005).
  85. C. P. Lindsey and G. D. Patterson, J. Chem. Phys. 73, 3348 (1980).
  86. F. Sciortino, P. Gallo, P. Tartaglia, and S. H. Chen, Phys. Rev. E 54, 6331 (1996).
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