Super- And subcritical hydration of nonpolar solutes. I. Thermodynamics of hydration

Journal of Chemical Physics

Volumn 112, Issue 18, 2000, Pages 8089-8109

  Matubayasi, Nobuyuki ^a   Nakahara, Masaru ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

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Indexed keywords

EID: 0001403768     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481409     Document Type: Article

References (119)

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. Water, A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972-1982), Vols. 1-7.
3. J. H. Connolly, J. Chem. Eng. Data 11, 13 (1966).
4. Z. Alwani and G. Schneider, Ber. Bunsenges. Phys. Chem. 71, 633 (1967).
5. M. Christoforakos and E. U. Franck, Ber. Bunsenges. Phys. Chem. 90, 780 (1986).
6. G. Wu, M. Heilig, H. Lentz, and E. U. Franck, Ber. Bunsenges. Phys. Chem. 94, 24 (1990).
7. R. Deul and E. U. Franck, Ber. Bunsenges. Phys. Chem. 95, 847 (1991).
8. R. W. Shaw, T. B. Brill, A. A. Clifford, C. A. Eckert, and E, U. Franck, Chem. Eng. News 69, 26 (1991).
9. J. W. Tester, H. R. Holgate, F. J. Armellini, P. A. Webley, W. R. Killilea, G. T. Hong, and H. E. Barner, in ACS Symposium Series 518, edited by D. W. Tedder and F. G. Pohland (American Chemical Society, Washington DC, 1993).
10. J. S. Seewald, Nature (London) 370, 285 (1994).
11. F. N. Spiess et al., Science 207, 1421 (1980).
12. M. Nakahara, T. Yamaguchi, and H. Ohtaki, Recent Res. Devel. Phys. Chem. 1, 17 (1997).
13. N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573, 4309 (1997).
14. N. Matubayasi, C. Wakai, and M. Nakahara, J. Chem. Phys. 107, 9133 (1997).
15. N. Matubayasi, C. Wakai, and M. Nakahara, J. Chem. Phys. 110, 8000 (1999).
16. L. R. Pratt and D. Chandler, J. Chem. Phys. 67, 3683 (1977).
17. A. Ben-Naim, Hydrophobic Interactions (Plenum, New York, 1980).
18. A. Ben-Naim, Solvation Thermodynamics (Plenum, New York, 1987).
19. L. R. Pratt, Annu. Rev. Phys. Chem. 36, 433 (1985).
20. D. D. Eley, Trans. Faraday Soc. 35, 1281 (1939).
21. D. D. Eley, Trans. Faraday Soc. 35, 1421 (1939).
22. H. S. Frank and M. W. Evans, J. Chem. Phys. 13, 507 (1945).
23. R. A. Pierotti, J. Phys. Chem. 69, 281 (1965).
24. F. H. Stillinger, J. Solution Chem. 2, 141 (1973).
25. R. A. Pierotti, Chem. Rev. 76, 717 (1976).
26. J. C. Owicki and H. A. Scheraga, J. Am. Chem. Soc. 99, 7413 (1977).
27. S. Swaminathan, S. W. Harrison, and D. L. Beveridge, J. Am. Chem. Soc. 100, 5705 (1978).
28. P. J. Rossky and M. Karplus, J. Am. Chem. Soc. 101, 1913 (1979).
29. A. Geiger, A. Rahman, and F. H. Stillinger, J. Chem. Phys. 70, 263 (1979).
30. S. Okazaki, K. Nakanishi, H. Touhara, and Y. Adachi, J. Chem. Phys. 71, 2421 (1979).
31. C. Pangali, M. Rao, and B. J. Berne, J. Chem. Phys. 71, 2982 (1979).
32. G. Alagona and A. Tani, J. Chem. Phys. 72, 580 (1980).
33. G. Bolis and E. Clementi, Chem. Phys. Lett. 82, 147 (1981).
34. W. L. Jorgensen, J. Chem. Phys. 77, 5757 (1982).
35. D. C. Rapaport and H. A. Scheraga, J. Phys. Chem. 86, 873 (1982).
36. J. P. M. Postma, H. J. C. Berendsen, and J. R. Haak, Faraday Symp. Chem. Soc. 17, 55 (1982).
37. W. C. Swope and H. C. Andersen, J. Phys. Chem. 88, 6548 (1984).
38. B. Lee, Biopolymers 24, 813 (1985).
39. H. Tanaka, J. Chem. Phys. 86, 1512 (1987).
40. H. A. Yu and M. Karplus, J. Chem. Phys. 89, 2366 (1988).
41. A. Pohorille and L. R. Pratt, J. Am. Chem. Soc. 112, 5066 (1990).
42. B. Guillot, Y. Guissani, and S. Bratos, J. Chem. Phys. 95, 3643 (1991).
43. L. R. Pratt and A. Pohorille, Proc. Natl. Acad. Sci. USA 89, 2995 (1992).
44. K. Soda, J. Phys. Soc. Jpn. 62, 1782 (1993).
45. N. Matubayasi, J. Am. Chem. Soc. 116, 1450 (1994).
46. M. Ikeguchi, S. Shimizu, S. Nakamura, and K. Shimizu, J. Phys. Chem. B 102, 5891 (1998).
47. N. Matubayasi and M. Nakahara, J. Chem. Phys. (in preparation).
48. B. Guillot and Y. Guissani, J. Chem. Phys. 99, 8075 (1993).
49. R. Crovetto, R. Fernández-Prini, and M. L. Japas, J. Chem. Phys. 76, 1077 (1982).
50. R. Fernandez-Prini, R. Crovetto, M. L. Japas, and D. Laria, Acc. Chem. Res. 18, 207 (1985).
51. R. Fernandez-Prini and R. Crovetto, J. Phys. Chem. Ref. Data 18, 1231 (1989).
52. P. T. Cummings, H. D. Cochran, J. M. Simonson, R. E. Mesmer, and S. Karaborni, J. Chem. Phys. 94, 5606 (1991).
53. A. A. Chialvo and P. T. Cummings, J. Chem. Phys. 101, 4466 (1994).
54. P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Am. Chem. Soc. 116, 2689 (1994).
55. P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. 99, 1554 (1995).
56. L. W. Flanagin, P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. 99, 5196 (1995).
57. A. A. Chialvo, P. T. Cummings, H. D. Cochran, J. M. Simonson, and R. E. Mesmer, J. Chem. Phys. 103, 9379 (1995).
58. A. A. Chialvo and P. T. Cummings, J. Phys. Chem. 100, 1309 (1996).
59. P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. 100, 2706 (1996).
60. P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. 100, 2716 (1996).
61. P. B. Balbuena, K. P. Johnston, P. J. Rossky, and J. K. Hyun, J. Phys. Chem. B 102, 3806 (1998).
62. A. A. Chialvo, P. T. Cummings, J. M. Simonson, and R. E. Mesmer, J. Chem. Phys. 110, 1064 (1999).
63. H. Sato and F. Hirata, J. Phys. Chem. B 103, 6596 (1999).
64. J. Gao, J. Am. Chem. Soc. 115, 6893 (1993).
65. D. M. Pfund, J. G. Darab, J. L. Fulton, and Y. Ma, J. Phys. Chem. 98, 13102 (1994).
66. J. C. Wheeler, Ber. Bunsenges. Phys. Chem. 76, 308 (1972).
67. R. F. Chang and J. M. H. Levelt Sengers, J. Phys. Chem. 90, 5921 (1986).
68. J. V. Sengers and J. M. H. Levelt Sengers, Annu. Rev. Phys. Chem. 37, 189 (1986).
69. P. G. Debenedetti and S. K. Kumar, AIChE J. 34, 645 (1988).
70. A. A. Chialvo and P. T. Cummings, AIChE J. 40, 1558 (1994).
71. S. C. Tucker and M. W. Maddox, J. Phys. Chem. B 102, 2437 (1998).
72. O. Kajimoto, Chem. Rev. 99, 355 (1999).
73. N. Matubayasi, L. H. Reed, and R. M. Levy, J. Phys. Chem. 98, 10640 (1994).
74. N. Matubayashi and R. M. Levy, J. Phys. Chem. 100, 2681 (1996).
75. N. Matubayasi, E. Gallicchio, and R. M. Levy, J. Chem. Phys. 109, 4864 (1998).
76. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
77. B. Widom, J. Chem. Phys. 39, 2808 (1963).
78. K. S. Shing and S. T. Chung, J. Phys. Chem. 91, 1674 (1987).
79. T. C. Beutler, D. R. Béguelin, and W. F. van Gunsteren, J. Chem. Phys. 102, 3787 (1995).
80. P. E. Smith, J. Phys. Chem. B 103, 525 (1999).
81. N. Yoshii, H. Yoshie, S. Miura, and S. Okazaki, J. Chem. Phys. 109, 4873 (1998).
82. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
83. Y. Guissani and B. Guillot, J. Chem. Phys. 98, 8221 (1993).
84. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988).
85. P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 68, 563 (1989).
86. P. Cieplak, P. Kollman, and T. Lybrand, J. Chem. Phys. 92, 6755 (1990).
87. L. X. Dang, J. Chem. Phys. 97, 2659 (1992).
88. A. Wallqvist and B. J. Berne, J. Phys. Chem. 97, 13841 (1993).
89. E. S. Fois, M. Sprik, and M. Parrinello, Chem. Phys. Lett. 223, 411 (1994).
90. D. N. Bernardo, Y. Ding, K. Krogh-Jespersen, and R. M. Levy, J. Phys. Chem. 98, 4180 (1994).
91. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
92. R. D. Mountain, J. Chem. Phys. 103, 3084 (1995).
93. A. Famulari, R. Specchio, M. Sironi, and M. Raimondi, J. Chem. Phys. 108, 3296 (1998).
94. B. D. Bursulaya and H. J. Kim, J. Chem. Phys. 110, 9646 (1999).
95. H. Sato and F. Hirata, J. Chem. Phys. 111, 8545 (1999).
96. When the system is near the critical point, the correlation between molecules in the system is long ranged and a large unit cell is required for a simulation. According to Sengers and Levelt Sengers expression, the correlation length of water is estimated to be ∼ 15 Å at the critical density when the temperature is 400°C (Ref. 68). Among the thermodynamic states shown in Table I, the states H and I are expected to involve large correlation lengths. The correlation lengths at these states will be less than ∼ 15 Å, however, since the densities of the states H and I are not the critical. Therefore, since the average lengths of the cubic unit cells are ∼ 37 and ∼ 46 Å for the states H and I, respectively, they are at least ∼ 2.5 times as large as the corresponding correlation lengths.
97. BT exp(βΔμ), where p is the solvent density. It is shown, however, that Henry's constant and its density and temperature derivatives are not convenient to extract the solute-induced effects (Refs. 17, 18, and 48).
98. D. E. Smith and A. D. J. Haymet, J. Chem. Phys. 98, 6445 (1993).
99. BT) is equal to p(λ) V(λ)/V(0), where V(λ) is the average volume of the system when a hard sphere solute of exclusion radius \is successfully inserted. Obviously, V(0) is the average volume of the pure solvent system. When the system is large enough, V(λ)/V(0) approaches unity and the ensemble dependence of p(λ) vanishes. In this paper, we actually calculate p(λ) V(λ)/V(0) and identify it with p(λ).
100. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intemolecular Forces, edited by B. Pullmann (Reidel, Dordrecht, 1981).
101. R. D. Mountain, J. Chem. Phys. 90, 1866 (1989).
102. T. I. Mizan, P. E. Savage, and R. M. Ziff. J. Phys. Chem. 98, 13067 (1994).
103. G. Löffler, H. Schreiber, and O. Steinhauser, Ber. Bunsenges. Phys. Chem. 98, 1575 (1994).
104. A. G. Kalinichev and J. D. Bass, Chem. Phys. Lett. 231, 301 (1994).
105. J. Brodholt, M. Sampoli, and R. Vallauri, Mol. Phys. 86, 149 (1995).
106. A. G. Kalinichev and J. D. Bass, J. Phys. Chem. A 101, 9720 (1997).
107. P. Jedlovszky et al., S. Chem. Phys. 108, 8528 (1998).
108. The International Association for the Properties of Water and Steam, IAPWS Formulation 1995, Fredericia, Denmark, 1996.
109. P, respectively, relative 10 the corresponding ideal gas limits.
110. Even when the solute polarizability is included, its induced attraction with water is weaker at higher temperatures. Thus, the inclusion of the solute polarization actually widens the range of thermodynamic states at which the excess chemical potential of a nonpolar solute is larger than that at the ambient state.
111. R. D. Mountain and A. Wallqvist, NISTIR, 5778 (1996).
112. In Ref. 111. it has been shown for SPC/E water that the dielectric constant is smaller when the density is lower and/or the temperature is higher. While the dipole moment of a water molecule is fixed in the SPC/E model, it is to be described as a function of the density and temperature for a more realistic simulation of water. However, even when the state-dependent nature of the dipole moment is incorporated into the interaction potential model of water, the dipole moment should be smaller at lower densities and/or higher temperatures (this is indeed valid in our effective model presented in Ref. 15). Therefore, the dielectric constant is smaller at lower densities and/or higher temperatures also for a water potential model with a state-dependent dipole moment since the dielectric constant is smaller for a smaller dipole moment at given density and temperature.
113. uv〉) the interaction and cavity components, respectively.
114. B. Lee, Biophys. Chem. 51, 271 (1994).
115. uv〉. An alternative definition of the interaction component may be given on the basis of the Weeks-Chandler-Andersen (WCA) scheme to decompose the solute-solvent interaction into the attractive and repulsive parts (Ref. 116). In this case, the interaction component is taken as the average sum of the WCA attractive interaction of methane with all the water molecules, and the cavity component is equal to the difference between Δμ and the interaction component. The trend concerning the decomposition into the interaction and cavity components described in Sec. IV C is still valid when the components are defined on the basis of the WCA scheme.
116. J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 54, 5237 (1971).
117. When X is sufficiently small, the probability of finding a cavity of radius X is determined only by the density and the corresponding βΔμ is independent of the temperature. When X is large enough, βΔμ is proportional to P/T and exhibits a strong temperature dependence according to Table I.
118. R. D. Mountain, J. Chem. Phys. 110, 2109 (1999).
119. Mc-O) = 2.85±1.00 and 10.73±0.39 kcal/mol at the states A and E, respectively.