Structural study of supercritical water. III. Rotational dynamics

Journal of Chemical Physics

Volumn 114, Issue 9, 2001, Pages 4107-4115

  Matubayasi, Nobuyuki ^a   Nakao, Naoko ^a   Nakahara, Masaru ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; DENSITY OF LIQUIDS; HIGH TEMPERATURE EFFECTS; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RELAXATION PROCESSES; SATURATION (MATERIALS COMPOSITION); SUPERCRITICAL FLUIDS;

ROTATIONAL DYNAMICS; SUPERCRITICAL WATER;

WATER;

EID: 0035280770     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1336571     Document Type: Article

References (134)

1. In this paper, the term "supercritical water" refers to fluid water at a temperature above the critical. Note that the pressure (or density) is not specified.
2. J. W. Tester, H. R. Holgate, F. J. Armellini et al., in ACS Symposium Series 518, edited by D. W. Tedder and F. G. Pohland (American Chemical Society, Washington, DC, 1993).
3. R. W. Shaw, T. B. Brill, A. A. Clifford et al., Chem. Eng. News 69, 26 (1991).
4. J. S. Seewald, Nature (London) 370, 285 (1994).
5. M. Nakahara, T. Yamaguchi, and H. Ohtaki, Recent Res. Dev. Phys. Chem. 1, 17 (1997).
6. N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997); 78, 4309 (1997).
7. N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997); 78, 4309 (1997).
8. N. Matubayasi, C. Wakai, and M. Nakahara, J. Chem. Phys. 107, 9133 (1997).
9. N. Matubayasi, C. Wakai, and M. Nakahara, J. Chem. Phys. 110, 8000 (1999).
10. E. U. Franck and K. Roth, Discuss. Faraday Soc. 43, 108 (1967).
11. C. I. Ratcliffe and D. E. Irish, J. Phys. Chem. 86, 4897 (1982).
12. Y. E. Gorbaty and Y. N. Demianets, Chem. Phys. Lett. 100, 450 (1983).
13. P. Postorino, R. H. Tromp, M.-A. Ricci et al., Nature (London) 366, 668 (1993).
14. R. H. Tromp, P. Postorino, G. W. Neilson et al., J. Chem. Phys. 101, 6210 (1994).
15. K. Yamanaka, T. Yamaguchi, and H. Wakita, J. Chem. Phys. 101, 9830 (1994).
16. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997).
17. M.-C. Bellissent-Funel, T. Tassaing, H. Zhao et al., J. Chem. Phys. 107, 2942 (1997).
18. M. M. Hoffmann and M. S. Conradi, J. Am. Chem. Soc. 119, 3811 (1997).
19. M. A. Ricci, M. Nardone, A. Fontana et al., J. Chem. Phys. 108, 450 (1998).
20. S. L. Wallen, B. J. Palmer, and J. L. Fulton, J. Chem. Phys. 108, 4039 (1998).
21. Y. Ikushima, K. Hatakeda, N. Saito, and M. Arai, J. Chem. Phys. 108, 5855 (1998).
22. P. Jedlovszky, J. P. Brodholt, F. Bruni et al., J. Chem. Phys. 108, 8528 (1998).
23. J. Jonas, T. DeFries, and W. J. Lamb, J. Chem. Phys. 68, 2988 (1978).
24. W. J. Lamb and J. Jonas, J. Chem. Phys. 74, 913 (1981).
25. W. J. Lamb, G. A. Hoffman, and J. Jonas, J. Chem. Phys. 74, 6875 (1981).
26. J. Jonas, Science 216, 1179 (1982).
27. N. Matubayasi and M. Nakahara, J. Chem. Phys. 112, 8089 (2000), and the references cited therein.
28. C. Wakai and M. Nakahara, J. Chem. Phys. 103, 2025 (1995).
29. M. Nakahara and C. Wakai, J. Mol. Liq. 65/66, 149 (1995).
30. M. Nakahara, C. Wakai, Y. Yoshimoto, and N. Matubayasi, J. Phys. Chem. 100, 1345 (1996).
31. K. Okada, Y. Imashuku, and M. Yao, J. Chem. Phys. 107, 9302 (1997).
32. K. Okada, M. Yao, Y. Hiejima et al., J. Chem. Phys. 110, 3026 (1999).
33. Thermophysical Properties of Fluids (The Japan Society of Mechanical Engineers, Tokyo, 1983).
34. The diameter of a capillary employed in this work may be too large to call our apparatus "capillary." We keep the term "capillary" for the conformity of terminology with Refs. 6 and 7.
35. 1 on the surface and in the bulk does not affect our measurements. In Sec. III, it is shown that the reorientational correlation time determined from the experimental NMR relaxation time is in good agreement with the corresponding simulation result. This provides a further support for the absence of the surface effects.
36. J. V. Walther and P. M. Orville, Am. Mineral. 68, 731 (1983).
37. 1 in the present experimental conditions.
38. H. G. Hertz, in Water, A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1973), Vol. 3.
39. C. E. Manning, Geochim. Cosmochim. Acta 58, 4831 (1994).
40. The simulation temperature is not required to be identical to the expertmental temperature for the physics of our interest. When the phenomena essentially determined by the potential energy are concerned, it seems reasonable to adopt the simulation temperature involving the same reduced temperature as the experimental temperature. When the phenomena concerned are largely affected by the kinetic energy, on the other hand, the simulation temperature needs to be close to the experimental temperature. For the rotational dynamics in high-temperature water, both the potential and kinetic contributions will be relevant. In this work, since we extract only the qualitative or semiquantitative features from the simulations, a precise specification of the simulation temperature will not be necessary.
41. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
42. A. Dullweber, B. Leimkuhler, and R. McLachlan, J. Chem. Phys. 107, 5840 (1997).
43. N. Matubayasi and M. Nakahara, J. Chem. Phys. 110, 3291 (1999).
44. J. McConnell, The Theory of Nuclear Magnetic Relaxation in Liquids (Cambridge University Press, Cambridge, 1987).
45. N. F. Ramsey, Phys. Rev. 87, 1075 (1952).
46. T. Tsukahara, M. Harada, Y. Ikeda, and H. Tomiyasu, Chem. Lett. 2000, 420 (2000).
47. 2O is ∼10% at ρ = +0.0.
48. D. Lankhorst, J. Schriever, and J. C. Leyte, Ber. Bunsenges. Phys. Chem. 86, 215 (1982).
49. R. P. W. J. Struis, J. de Bleijser, and J. C. Leyte, J. Phys. Chem. 91, 1639 (1987).
50. R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, J. Chem. Phys. 97, 5898 (1992).
51. H. Bluyssen, J. Verhoeven, and A. Dynamus, Phys. Lett. 25A, 214 (1967).
52. When the local electric field is not too strong, both the electronic and nuclear polarizations of a water molecule will be proportional to the local electric field. In this case, when the deviation of the QCC value at a given configuration from that at the dilute gas state is assumed to be proportional to the local electric field, the proportionality relationship can actually be expressed in terms of the QCC and the electronic (or nuclear) polarization. Thus, although our proportionality assumption is concerned only with the QCC and dipole moment, it will be valid in the presence of the nuclear polarization when both the electronic and nuclear polarizations are proportional to the local electric field.
53. W. A. Steele, Adv. Chem. Phys. 34, 1 (1976).
54. J. T. Hynes, R. Kapral, and M. Weinberg, J. Chem. Phys. 69, 2725 (1978).
55. As pointed out in Ref. 53, the "free-rotor correlation time" is simply the characteristic time for the initial decay of the reorientational time correlation function. The actual correlation time of a free rotor is infinite due to the conservation of the angular momentum and has no relationship to the "free-rotor correlation time." It is thus misleading to consider that the reorientational dynamics of supercritical water treated in this work is "free-rotor-like" and is not affected by the intermolecular interactions.
56. It is a matter of semantics to judge whether or not the hydrogen bonding affects the reorientational dynamics. According to Fig. 4, however, when the effect of the hydrogen bonding is to be called "strong" in the reorientational dynamics in ambient water, it should be called at least "present" in supercritical water.
57. 2O overwhelms the effect of the difference in the hydrogen bond strength.
58. Y. Marcus and A. Ben-Naim, J. Chem. Phys. 83, 4744 (1985).
59. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura et al., J. Chem. Phys. 79, 926 (1983).
60. T. Tassaing and M.-C. Bellissent-Funel, J. Chem. Phys. 113, 3332 (2000).
61. N. Yoshii, H. Yoshie, S. Miura, and S. Okazaki, J. Chem. Phys. 109, 4873 (1998).
62. L. X. Dang, J. Chem. Phys. 97, 2659 (1992).
63. P. B. Balbuena, K. P. Johnston, P. J. Rossky, and J. K. Hyun, J. Phys. Chem. B 102, 3806 (1998).
64. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
65. M. S. Skaf and D. Laria, J. Chem. Phys. 113, 3499 (2000).
66. C.-N. Yang and H. J. Kim, J. Chem. Phys. 113, 6025 (2000).
67. S. Okazaki, M. Matsumoto, I. Okada et al., J. Chem. Phys. 103, 8594 (1995).
68. In this paper, the term "supercritical water" refers to fluid water at a temperature above the critical. Note that the pressure (or density) is not specified.
69. J. W. Tester, H. R. Holgate, F. J. Armellini et al., in ACS Symposium Series 518, edited by D. W. Tedder and F. G. Pohland (American Chemical Society, Washington, DC, 1993).
70. R. W. Shaw, T. B. Brill, A. A. Clifford et al., Chem. Eng. News 69, 26 (1991).
71. J. S. Seewald, Nature (London) 370, 285 (1994).
72. M. Nakahara, T. Yamaguchi, and H. Ohtaki, Recent Res. Dev. Phys. Chem. 1, 17 (1997).
73. N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997);
74. N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 4309 (1997).
75. N. Matubayasi, C. Wakai, and M. Nakahara, J. Chem. Phys. 107, 9133 (1997).
76. N. Matubayasi, C. Wakai, and M. Nakahara, J. Chem. Phys. 110, 8000 (1999).
77. E. U. Franck and K. Roth, Discuss. Faraday Soc. 43, 108 (1967).
78. C. I. Ratcliffe and D. E. Irish, J. Phys. Chem. 86, 4897 (1982).
79. Y. E. Gorbaty and Y. N. Demianets, Chem. Phys. Lett. 100, 450 (1983).
80. P. Postorino, R. H. Tromp, M.-A. Ricci et al., Nature (London) 366, 668 (1993).
81. R. H. Tromp, P. Postorino, G. W. Neilson et al., J. Chem. Phys. 101, 6210 (1994).
82. K. Yamanaka, T. Yamaguchi, and H. Wakita, J. Chem. Phys. 101, 9830 (1994).
83. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997).
84. M.-C. Bellissent-Funel, T. Tassaing, H. Zhao et al., J. Chem. Phys. 107, 2942 (1997).
85. M. M. Hoffmann and M. S. Conradi, J. Am. Chem. Soc. 119, 3811 (1997).
86. M. A. Ricci, M. Nardone, A. Fontana et al., J. Chem. Phys. 108, 450 (1998).
87. S. L. Wallen, B. J. Palmer, and J. L. Fulton, J. Chem. Phys. 108, 4039 (1998).
88. Y. Ikushima, K. Hatakeda, N. Saito, and M. Arai, J. Chem. Phys. 108, 5855 (1998).
89. P. Jedlovszky, J. P. Brodholt, F. Bruni et at., J. Chem. Phys. 108, 8528 (1998).
90. J. Jonas, T. DeFries, and W. J. Lamb, J. Chem. Phys. 68, 2988 (1978).
91. W. J. Lamb and J. Jonas, J. Chem. Phys. 74, 913 (1981).
92. W. J. Lamb, G. A. Hoffman, and J. Jonas, J. Chem. Phys. 74, 6875 (1981).
93. J. Jonas, Science 216, 1179 (1982).
94. N. Matubayasi and M. Nakahara, J. Chem. Phys. 112, 8089 (2000), and the references cited therein.
95. C. Wakai and M. Nakahara, J. Chem. Phys. 103, 2025 (1995).
96. M. Nakahara and C. Wakai, J. Mol. Liq. 65/66, 149 (1995).
97. M. Nakahara, C. Wakai, Y. Yoshimoto, and N. Matubayasi, J. Phys. Chem. 100, 1345 (1996).
98. K. Okada, Y. Imashuku, and M. Yao, J. Chem. Phys. 107, 9302 (1997).
99. K. Okada, M. Yao, Y. Hiejima et al., J. Chem. Phys. 110, 3026 (1999).
100. Thermophysical Properties of Fluids (The Japan Society of Mechanical Engineers, Tokyo, 1983).
101. The diameter of a capillary employed in this work may be too large to call our apparatus "capillary." We keep the term "capillary" for the conformity of terminology with Refs. 6 and 7.
102. 1 on the surface and in the bulk does not affect our measurements. In Sec. III, it is shown that the reorientational correlation time determined from the experimental NMR relaxation time is in good agreement with the corresponding simulation result. This provides a further support for the absence of the surface effects.
103. J. V. Walther and P. M. Orville, Am. Mineral. 68, 731 (1983).
104. 1 in the present experimental conditions.
105. H. G. Hertz, in Water, A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1973), Vol. 3.
106. C. E. Manning, Geochim. Cosmochim. Acta 58, 4831 (1994).
107. The simulation temperature is not required to be identical to the experimental temperature for the physics of our interest. When the phenomena essentially determined by the potential energy are concerned, it seems reasonable to adopt the simulation temperature involving the same reduced temperature as the experimental temperature. When the phenomena concerned are largely affected by the kinetic energy, on the other hand, the simulation temperature needs to be close to the experimental temperature. For the rotational dynamics in high-temperature water, both the potential and kinetic contributions will be relevant. In this work, since we extract only the qualitative or semiquantitative features from the simulations, a precise specification of the simulation temperature will not be necessary.
108. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
109. A. Dullweber, B. Leimkuhler, and R. McLachlan, J. Chem. Phys. 107, 5840 (1997).
110. N. Matubayasi and M. Nakahara, J. Chem. Phys. 110, 3291 (1999).
111. J. McConnell, The Theory of Nuclear Magnetic Relaxation in Liquids (Cambridge University Press, Cambridge, 1987).
112. N. F. Ramsey, Phys. Rev. 87, 1075 (1952).
113. T. Tsukahara, M. Harada, Y. Ikeda, and H. Tomiyasu, Chem. Lett. 2000, 420 (2000).
114. 2O is ∼10% at ρ=+0.0.
115. D. Lankhorst, J. Schriever, and J. C. Leyte, Ber. Bunsenges. Phys. Chem. 86, 215 (1982).
116. R. P. W. J. Struis, J. de Bleijser, and J. C. Leyte, J. Phys. Chem. 91, 1639 (1987).
117. R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, J. Chem. Phys. 97, 5898 (1992).
118. H. Bluyssen, J. Verhoeven, and A. Dynamus, Phys. Lett. 25A, 214 (1967).
119. When the local electric field is not too strong, both the electronic and nuclear polarizations of a water molecule will be proportional to the local electric field. In this case, when the deviation of the QCC value at a given configuration from that at the dilute gas state is assumed to be proportional to the local electric field, the proportionality relationship can actually be expressed in terms of the QCC and the electronic (or nuclear) polarization. Thus, although our proportionality assumption is concerned only with the QCC and dipole moment, it will be valid in the presence of the nuclear polarization when both the electronic and nuclear polarizations are proportional to the local electric field.
120. W. A. Steele, Adv. Chem. Phys. 34, 1 (1976).
121. J. T. Hynes, R. Kapral, and M. Weinberg, J. Chem. Phys. 69, 2725 (1978).
122. As pointed out in Ref. 53, the "free-rotor correlation time" is simply the characteristic time for the initial decay of the reorientational time correlation function. The actual correlation time of a free rotor is infinite due to the conservation of the angular momentum and has no relationship to the "free-rotor correlation time." It is thus misleading to consider that the reorientational dynamics of supercritical water treated in this work is "free-rotor-like" and is not affected by the intermolecular interactions.
123. It is a matter of semantics to judge whether or not the hydrogen bonding affects the reorientational dynamics. According to Fig. 4, however, when the effect of the hydrogen bonding is to be called "strong" in the reorientational dynamics in ambient water, it should be called at least "present" in supercritical water.
124. 2O overwhelms the effect of the difference in the hydrogen bond strength.
125. Y. Marcus and A. Ben-Naim, J. Chem. Phys. 83, 4744 (1985).
126. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura et al., J. Chem. Phys. 79, 926 (1983).
127. T. Tassaing and M.-C. Bellissent-Funel, J. Chem. Phys. 113, 3332 (2000).
128. N. Yoshii, H. Yoshie, S. Miura, and S. Okazaki, J. Chem. Phys. 109, 4873 (1998).
129. L. X. Dang, J. Chem. Phys. 97, 2659 (1992).
130. P. B. Balbuena, K. P. Johnston, P. J. Rossky, and J. K. Hyun, J. Phys. Chem. B 102, 3806 (1998).
131. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
132. M. S. Skaf and D. Laria, J. Chem. Phys. 113, 3499 (2000).
133. C.-N. Yang and H. J. Kim, J. Chem. Phys. 113, 6025 (2000).
134. S. Okazaki, M. Matsumoto, I. Okada et al., J. Chem. Phys. 103, 8594 (1995).