Configurational and vibrational entropies and molecular relaxation in supercooled water

Journal of Chemical Physics

Volumn 112, Issue 24, 2000, Pages 10957-10965

  Johari, G P ^a  

^a MCMASTER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY; HYDROGEN BONDS; ICE; MOLECULAR PHYSICS; MOLECULAR VIBRATIONS; RELAXATION PROCESSES; SUPERCOOLING; WATER;

ADAM-GIBBS EQUATION; MOLECULAR RELAXATION; VOGEL-FULCHER-TAMMAN EQUATIONS;

SOLID STATE PHYSICS;

EID: 0033722877     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481735     Document Type: Article

References (119)

1. M. Sugisaki, H. Suga, and H. Seki, Bull. Chem. Soc. Jpn. 41, 259 (1968).
2. C. A. Angell and E. J. Sare, J. Phys. Chem. 52, 1058 (1970).
3. G. P. Johari, J. Chem. Phys. 105, 7079 (1996).
4. G. P. Johari, J. Chem. Phys. 107, 10154 (1997).
5. G. P. Johari, J. Mol. Struct. 520, 249 (2000).
6. G. P. Johari, Phys. Chem. Chem. Phys. 2, 1567 (2000).
7. E. Mayer, J. Mol. Struct. 250, 403 (1991).
8. J. H. Gibbs and E. A. DiMarzio, J. Chem. Phys. 28, 372 (1958).
9. G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965).
10. H. Vogel, Phys. Z. 22, 645 (1921).
11. G. S. Fulcher, J. Am. Ceram. Soc. 8, 339 (1923).
12. G. Tamman and W. Hesse, Z. Anorg. Allg. Chem. 156, 245 (1926).
13. K. Ito, C. T. Moynihan, and C. A. Angell, Nature (London) 398, 492 (1999). Despite the evidence to the contrary [Science 90, 273 (1996)], these authors assumed that ASW is the same as the low-density amorphous ice, which was obtained by heating the high-density amorphous ice.
14. K. Ito, C. T. Moynihan, and C. A. Angell, Nature (London) 398, 492 (1999). Despite the evidence to the contrary [Science 90, 273 (1996)], these authors assumed that ASW is the same as the low-density amorphous ice, which was obtained by heating the high-density amorphous ice.
15. R. J. Speedy, P. G. Debenedetti, C. Huang, R. C. Smith, and B. D. Kay, J. Chem. Phys. 105, 240 (1996).
16. G. P. Johari, G. Fleissner, A. Hallbrucker, and E. Mayer, J. Phys. Chem. 98, 4719 (1996).
17. C. M. Roland, P. G. Santangelo, and K. L. Ngai, J. Chem. Phys. 111, 5593 (1999).
18. K. L. Ngai and O. Yamamuro, J. Chem. Phys. 111, 10403 (1999).
19. R. C. Smith, C. Huang, and B. D. Kay, J. Phys. Chem. B 101, 6123 (1997).
20. R. C. Smith and B. D. Kay, Nature (London) 398, 788 (1999).
21. (a) G. P. Johari, J. Chem. Phys. 112, 7518 (2000);
22. (b) 112, 8573 (2000).
23. p,exed In T integral from 0 K to the desired temperature, and it is zero at 0 K.)
24. p,exed In T integral from 0 K to the desired temperature, and it is zero at 0 K.)
25. P. D. Gujrati and M. Goldstein, J. Phys. Chem. 84, 859 (1980).
26. G. P. Johari, Ann. (New York) Acad. Sci. 279, 68 (1976); Philos. Mag. 41, 41 (1981).
27. G. P. Johari, Ann. (New York) Acad. Sci. 279, 68 (1976); Philos. Mag. 41, 41 (1981).
28. M. Goldstein, J. Chem. Phys. 67, 2246 (1977).
29. W. S. Price, H. Ide, and Y. Arata, J. Phys. Chem. A 103, 448 (1999).
30. N. Agmon, J. Phys. Chem. 100, 1072 (1996).
31. H. Xu, J. K. Vij, and V. J. McBrierty, Polymer 35, 227 (1994).
32. K. Pathmanathan and G. P. Johari, J. Polym. Sci., Part B: Polym. Phys. 28, 675 (1990).
33. K. Pathmanathan and G. P. Johari, J. Chem. Soc., Faraday Trans. 90, 1143 (1994).
34. J. B Hasted, Aqueous Dielectrics (Chapman and Hall, London 1973), p. 47, Table 2.2.
35. D. Bertolini, M. Cassettari, and G. Salvetti, J. Chem. Phys. 76, 3285 (1982).
36. g were constructed by Werner Oldekop in Figs. 2, 4, 7, and 8 in Glastech, Ber. 30, 8 (1957). He had discussed in detail the theoretical implication of these plots in terms of atomic motions over the potential energy barriers. These have been described in the book by S. Nemilov, Thermodynamic and Kinetic Aspects of the Vitreous State (CRC, Boca Raton, FL 1995). who himself had examined these relations in terms of the magnitude of the heat capacity increase in the glass-softening temperature range in 1964 (see his above Ref.). Laughlin and Uhlmann [J. Phys. Chem. 76, 2317 (1972)] later used the Oldekop plots and concluded that such plots may be misleading. Angell [Relaxation in Complex Systems, edited by K. L. Ngai and G. B. Wright (U. S. Department of Commerce. Washington, DC, 1984), p. 3 (see also R. Bohmer, K. L. Ngai, C. A. Angell, and D. J. Plazek, J. Chem. Phys. 99, 4201 (1993)] has used these plots extensively. The precise molecular insight of Oldekop and his mathematical treatment of such plots seems more quantitative than the current qualitative conjectures on energy landscapes based on the shape of such plots.
37. g were constructed by Werner Oldekop in Figs. 2, 4, 7, and 8 in Glastech, Ber. 30, 8 (1957). He had discussed in detail the theoretical implication of these plots in terms of atomic motions over the potential energy barriers. These have been described in the book by S. Nemilov, Thermodynamic and Kinetic Aspects of the Vitreous State (CRC, Boca Raton, FL 1995). who himself had examined these relations in terms of the magnitude of the heat capacity increase in the glass-softening temperature range in 1964 (see his above Ref.). Laughlin and Uhlmann [J. Phys. Chem. 76, 2317 (1972)] later used the Oldekop plots and concluded that such plots may be misleading. Angell [Relaxation in Complex Systems, edited by K. L. Ngai and G. B. Wright (U. S. Department of Commerce. Washington, DC, 1984), p. 3 (see also R. Bohmer, K. L. Ngai, C. A. Angell, and D. J. Plazek, J. Chem. Phys. 99, 4201 (1993)] has used these plots extensively. The precise molecular insight of Oldekop and his mathematical treatment of such plots seems more quantitative than the current qualitative conjectures on energy landscapes based on the shape of such plots.
38. g were constructed by Werner Oldekop in Figs. 2, 4, 7, and 8 in Glastech, Ber. 30, 8 (1957). He had discussed in detail the theoretical implication of these plots in terms of atomic motions over the potential energy barriers. These have been described in the book by S. Nemilov, Thermodynamic and Kinetic Aspects of the Vitreous State (CRC, Boca Raton, FL 1995). who himself had examined these relations in terms of the magnitude of the heat capacity increase in the glass-softening temperature range in 1964 (see his above Ref.). Laughlin and Uhlmann [J. Phys. Chem. 76, 2317 (1972)] later used the Oldekop plots and concluded that such plots may be misleading. Angell [Relaxation in Complex Systems, edited by K. L. Ngai and G. B. Wright (U. S. Department of Commerce. Washington, DC, 1984), p. 3 (see also R. Bohmer, K. L. Ngai, C. A. Angell, and D. J. Plazek, J. Chem. Phys. 99, 4201 (1993)] has used these plots extensively. The precise molecular insight of Oldekop and his mathematical treatment of such plots seems more quantitative than the current qualitative conjectures on energy landscapes based on the shape of such plots.
39. g were constructed by Werner Oldekop in Figs. 2, 4, 7, and 8 in Glastech, Ber. 30, 8 (1957). He had discussed in detail the theoretical implication of these plots in terms of atomic motions over the potential energy barriers. These have been described in the book by S. Nemilov, Thermodynamic and Kinetic Aspects of the Vitreous State (CRC, Boca Raton, FL 1995). who himself had examined these relations in terms of the magnitude of the heat capacity increase in the glass-softening temperature range in 1964 (see his above Ref.). Laughlin and Uhlmann [J. Phys. Chem. 76, 2317 (1972)] later used the Oldekop plots and concluded that such plots may be misleading. Angell [Relaxation in Complex Systems, edited by K. L. Ngai and G. B. Wright (U. S. Department of Commerce. Washington, DC, 1984), p. 3 (see also R. Bohmer, K. L. Ngai, C. A. Angell, and D. J. Plazek, J. Chem. Phys. 99, 4201 (1993)] has used these plots extensively. The precise molecular insight of Oldekop and his mathematical treatment of such plots seems more quantitative than the current qualitative conjectures on energy landscapes based on the shape of such plots.
40. g were constructed by Werner Oldekop in Figs. 2, 4, 7, and 8 in Glastech, Ber. 30, 8 (1957). He had discussed in detail the theoretical implication of these plots in terms of atomic motions over the potential energy barriers. These have been described in the book by S. Nemilov, Thermodynamic and Kinetic Aspects of the Vitreous State (CRC, Boca Raton, FL 1995). who himself had examined these relations in terms of the magnitude of the heat capacity increase in the glass-softening temperature range in 1964 (see his above Ref.). Laughlin and Uhlmann [J. Phys. Chem. 76, 2317 (1972)] later used the Oldekop plots and concluded that such plots may be misleading. Angell [Relaxation in Complex Systems, edited by K. L. Ngai and G. B. Wright (U. S. Department of Commerce. Washington, DC, 1984), p. 3 (see also R. Bohmer, K. L. Ngai, C. A. Angell, and D. J. Plazek, J. Chem. Phys. 99, 4201 (1993)] has used these plots extensively. The precise molecular insight of Oldekop and his mathematical treatment of such plots seems more quantitative than the current qualitative conjectures on energy landscapes based on the shape of such plots.
41. C. A. Angell, J. Res. Natl. Inst. Stand. Technol. 102, 171 (1997).
42. I. M. Hodge, J. Non-Cryst. Solids 169, 211 (1994); J. Res. Natl. Inst. Stand. Technol. 102, 195 (1997), and references therein.
43. I. M. Hodge, J. Non-Cryst. Solids 169, 211 (1994); J. Res. Natl. Inst. Stand. Technol. 102, 195 (1997), and references therein.
44. G. McKenna, in Comprehensive Polymer Science, edited by C. Booth and C. Price (Pergamon, Oxford, 1989), Vol. 2, Chap. 10.
45. W. Pascheto, M. G. Parthun, A. Hallbrucker, and G. P. Johari, J. Non-Cryst. Solids 171, 182 (1994), Fig. 5.
46. G. Sartor and G. P. Johari, J. Phys. Chem. 103, 11036 (1999).
47. J. H. Gibbs, in Modern Aspects of the Vitreous State, edited by J. D. McKenzie (Butterworths, London 1960), Chap. 7.
48. D. A. Wasylyshyn and G. P. Johari, J. Phys.: Condens. Matter 9, 10521 (1997).
49. C. A. Angell, E. D. Finch, L. A. Woolf, and P. Bach, J. Chem. Phys. 65, 3063 (1976).
50. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, Oxford, 1969), p. 179, Table 4.2.
51. N. E. Dorsey, Properties of Ordinary Water Substances (Reinhold, NY, 1940).
52. W. Kauzmann, Chem. Rev. 43, 219 (1948).
53. K. Hofer, G. Astl, E. Mayer, and G. P. Johari, J. Phys. Chem. 95, 10777 (1991).
54. S. Krishnamurthy, R. Bansil, and J. Wiafe-Akenten, J. Chem. Phys. 79, 5863 (1983).
55. G. P. Johari, H. A. M. Chew, and T. C. Sivakumar, J. Chem. Phys. 80, 5163 (1984).
56. G. P. Johari and T. C. Sivakumar, J. Chem. Phys. 69, 2557 (1978).
57. O. Yamamuro, I. Tsukushi, A. Lindqvist, S. Takahara, M. Ishikawa, and T. Matsuo, J. Phys. Chem. B 102, 1605 (1998).
58. K. Takeda, O, Yamamuro, and H. Suga, J. Phys. Chem. Solids 52, 607 (1991).
59. S. S. Chang and A. B. Bestul, J. Chem. Phys. 56, 503 (1972).
60. S. Takahara, O. Yamamuro, and T. Matsuo, J. Phys. Chem. 99, 1602 (1995).
61. M. Sugisaki, H. Suga, and H. Seki, Bull. Chem. Soc. Jpn. 41, 259 (1968).
62. C. A. Angell and E. J. Sare, J. Phys. Chem. 52, 1058 (1970).
63. G. P. Johari, J. Chem. Phys. 105, 7079 (1996).
64. G. P. Johari, J. Chem. Phys. 107, 10154 (1997).
65. G. P. Johari, J. Mol. Struct. 520, 249 (2000).
66. G. P. Johari, Phys. Chem. Chem. Phys. 2, 1567 (2000).
67. E. Mayer, J. Mol. Struct. 250, 403 (1991).
68. J. H. Gibbs and E. A. DiMarzio, J. Chem. Phys. 28, 372 (1958).
69. G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965).
70. H. Vogel, Phys. Z. 22, 645 (1921).
71. G. S. Fulcher, J. Am. Ceram. Soc. 8, 339 (1923).
72. G. Tamman and W. Hesse, Z. Anorg. Allg. Chem. 156, 245 (1926).
73. K. Ito, C. T. Moynihan, and C. A. Angell, Nature (London) 398, 492 (1999).
74. Despite the evidence to the contrary [Science 90, 273 (1996)], these authors assumed that ASW is the same as the low-density amorphous ice, which was obtained by heating the high-density amorphous ice.
75. R. J. Speedy, P. G. Debenedetti, C. Huang, R. C. Smith, and B. D. Kay, J. Chem. Phys. 105, 240 (1996).
76. G. P. Johari, G. Fleissner, A. Hallbrucker, and E. Mayer, J. Phys. Chem. 98, 4719 (1996).
77. C. M. Roland, P. G. Santangelo, and K. L. Ngai, J. Chem. Phys. 111, 5593 (1999).
78. K. L. Ngai and O. Yamamuro, J. Chem. Phys. 111, 10403 (1999).
79. R. C. Smith, C. Huang, and B. D. Kay, J. Phys. Chem. B 101, 6123 (1997).
80. R. C. Smith and B. D. Kay, Nature (London) 398, 788 (1999).
81. (a) G. P. Johari, J. Chem. Phys. 112, 7518 (2000);
82. (b) G. P. Johari, J. Chem. Phys. 112, 8573 (2000).
83. M. Goldstein, J. Chem. Phys. 64, 4767 (1976);
84. p,excd In T integral from 0 K to the desired temperature, and it is zero at 0 K.)
85. P. D. Gujrati and M. Goldstein, J. Phys. Chem. 84, 859 (1980).
86. G. P. Johari, Ann. (New York) Acad. Sci. 279, 68 (1976);
87. Philos. Mag. 41, 41 (1981).
88. M. Goldstein, J. Chem. Phys. 67, 2246 (1977).
89. W. S. Price, H. Ide, and Y. Arata, J. Phys. Chem. A 103, 448 (1999).
90. N. Agmon, J. Phys. Chem. 100, 1072 (1996).
91. H. Xu, J. K. Vij, and V. J. McBrierty, Polymer 35, 227 (1994).
92. K. Pathmanathan and G. P. Johari, J. Polym. Sci., Part B: Polym. Phys. 28, 675 (1990).
93. K. Pathmanathan and G. P. Johari, J. Chem. Soc., Faraday Trans. 90, 1143 (1994).
94. J. B Hasted, Aqueous Dielectrics (Chapman and Hall, London 1973), p. 47, Table 2.2.
95. D. Bertolini, M. Cassettari, and G. Salvetti, J. Chem. Phys. 76, 3285 (1982).
96. g were constructed by Werner Oldekop in Figs. 2, 4, 7, and 8 in Glastech, Ber. 30, 8 (1957). He had discussed in detail the theoretical implication of these plots in terms of atomic motions over the potential energy barriers. These have been described in the book by S. Nemilov, Thermodynamic and Kinetic Aspects of the Vitreous State (CRC, Boca Raton, FL 1995), who himself had examined these relations in terms of the magnitude of the heat capacity increase in the glass-softening temperature range in 1964 (see his above Ref.).
97. Laughlin and Uhlmann [J. Phys. Chem. 76, 2317 (1972)] later used the Oldekop plots and concluded that such plots may be misleading.
98. Angell [Relaxation in Complex Systems, edited by K. L. Ngai and G. B. Wright (U. S. Department of Commerce, Washington, DC, 1984), p. 3
99. (see also R. Bohmer, K. L. Ngai, C. A. Angell, and D. J. Plazek, J. Chem. Phys. 99, 4201 (1993)] has used these plots extensively. The precise molecular insight of Oldekop and his mathematical treatment of such plots seems more quantitative than the current qualitative conjectures on energy landscapes based on the shape of such plots.
100. C. A. Angell, J. Res. Natl. Inst. Stand. Technol. 102, 171 (1997).
101. I. M. Hodge, J. Non-Cryst. Solids 169, 211 (1994);
102. J. Res. Natl. Inst. Stand. Technol. 102, 195 (1997), and references therein.
103. G. McKenna, in Comprehensive Polymer Science, edited by C. Booth and C. Price (Pergamon, Oxford, 1989), Vol. 2, Chap. 10.
104. W. Pascheto, M. G. Parthun, A. Hallbrucker, and G. P. Johari, J. Non-Cryst. Solids 171, 182 (1994), Fig. 5.
105. G. Sartor and G. P. Johari, J. Phys. Chem. 103, 11036 (1999).
106. J. H. Gibbs, in Modern Aspects of the Vitreous State, edited by J. D. McKenzie (Butterworths, London 1960), Chap. 7.
107. D. A. Wasylyshyn and G. P. Johari, J. Phys.: Condens. Matter 9, 10521 (1997).
108. C. A. Angell, E. D. Finch, L. A. Woolf, and P. Bach, J. Chem. Phys. 65, 3063 (1976).
109. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, Oxford, 1969), p. 179, Table 4.2.
110. N. E. Dorsey, Properties of Ordinary Water Substances (Reinhold, NY, 1940).
111. W. Kauzmann, Chem. Rev. 43, 219 (1948).
112. K. Hofer, G. Astl, E. Mayer, and G. P. Johari, J. Phys. Chem. 95, 10777 (1991).
113. S. Krishnamurthy, R. Bansil, and J. Wiafe-Akenten, J. Chem. Phys. 79, 5863 (1983).
114. G. P. Johari, H. A. M. Chew, and T. C. Sivakumar, J. Chem. Phys. 80, 5163 (1984).
115. G. P. Johari and T. C. Sivakumar, J. Chem. Phys. 69, 2557 (1978).
116. O. Yamamuro, I. Tsukushi, A. Lindqvist, S. Takahara, M. Ishikawa, and T. Matsuo, J. Phys. Chem. B 102, 1605 (1998).
117. K. Takeda, O. Yamamuro, and H. Suga, J. Phys. Chem. Solids 52, 607 (1991).
118. S. S. Chang and A. B. Bestul, J. Chem. Phys. 56, 503 (1972).
119. S. Takahara, O. Yamamuro, and T. Matsuo, J. Phys. Chem. 99, 1602 (1995).