Association and dissociation of nonpolar solutes in super- and subcritical water

Journal of Physical Chemistry B

Volumn 104, Issue 44, 2000, Pages 10352-10358

  Matubayasi, Nobuyuki ^a   Nakahara, Masaru ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATION REACTIONS; CHEMICAL BONDS; COMPUTER SIMULATION; DISSOCIATION; HIGH TEMPERATURE EFFECTS; IONS; METHANE; MOLECULAR STRUCTURE; SOLVENTS; THERMODYNAMICS;

SUBCRITICAL WATER;

WATER;

EID: 0034310553     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002105u     Document Type: Article

References (101)

1. Structure and Reactivity in Aqueous Solution; Cramer, C. J., Truhlar, D. G., Eds.; ACS Symposium Series 568; American Chemical Society: Washington DC, 1994.
2. Organic Synthesis in Water; Grieco, P. A., Ed.; Thomson Science: London, 1998.
3. Rideout, D. C.; Breslow, R. J. Am. Chem. Soc. 1980, 102, 7816.
4. Breslow, R. Acc. Chem. Res. 1991, 24, 159.
5. Shaw, R, W.; Brill, T. B.; Clifford, A. A.; Eckert, C. A.; Franck, E. U. Chem. Eng. News 1991, 69(51), 26.
6. Tester, J. W.; Holgate, H. R.; Armellini, F. J.; Webley, P. A.; Killilea, W. R.; Hong, G. T.; Barner, H. E. In ACS Symposium Series 518. Tedder, D. W., Pohland, F. G., Eds.; American Chemical Society: Washington DC, 1993.
7. Korzenski, M. B.; Kolis, J. W. Tetrahedron Lett. 1997, 38, 5611.
8. An, J.; Bagnell, L.; Cablewski, T.; Strauss, C. R.; Trainor, R. W. J. Org. Chem. 1997, 62, 2505.
9. Kajimoto, O. Chem. Rev. 1999, 99, 355.
10. Savage, P. E. Chem. Rev. 1999, 99, 603.
11. 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.
12. Water, A Comprehensive Treatise; Franks, F., Ed.; Plenum: New York, 1972-1982; Vols. 1-7.
13. Ben-Naim, A. Hydrophobic Interactions; Plenum: New York, 1980.
14. Ben-Naim, A. Solvation Thermodynamics; Plenum: New York, 1987.
15. Tanford, C. The Hydrophobic Effect: Formation of Micelles and Biological Membranes, 2nd ed.; Wiley: New York, 1980.
16. Pratt, L. R.; Chandler, D. J. Chem. Phys. 1977, 67, 3683.
17. Pratt, L. R. Annu. Rev. Phys. Chem. 1985, 36, 433.
18. Matubayasi, N.; Nakahara, M. J. Chem. Phys. 2000, 112, 8089.
19. Matubayasi, N.; Nakahara, M. Manuscript in preparation.
20. The International Association for the Properties of Water and Steam, IAPWS Formulation 1995; Fredericia, Denmark, 1996.
21. Postorino, P.; Tromp, R. H.; Ricci, M.-A.; Soper, A. K.; Neilson, G. W. Nature 1993, 366, 668.
22. Tromp, R. H.; Postorino, P.; Neilson, G. W.; Ricci, M. A.; Soper, A. K. J. Chem. Phys. 1994, 101, 6210.
23. Soper, A. K.; Bruni, F.; Ricci, M. A. J. Chem. Phys. 1997, 106, 247.
24. Matubayasi, N.; Wakai, C.; Nakahara, M. J. Chem. Phys. 1999, 110, 8000.
25. Mountain, R. D. J. Chem. Phys. 1989, 90, 1866.
26. Cummings, P. T.; Cochran, H. D.; Simonson, J. M.; Mesmer, R. E.; Karaborni, S. J. Chem. Phys. 1991, 94, 5606.
27. Guissani, Y.: Guillot, B. J. Chem. Phys. 1993, 98, 8221.
28. Mizan, T. I.; Savage, P. E.; Ziff, R. M. J. Phys. Chem. 1994, 98, 13067.
29. Löffler, G.; Schreiber, H.; Steinhauser, O. Ber. Bunsen-Ges. Phys. Chem. 1994, 98, 1575.
30. Kalinichev, A. G.; Bass, J. D. Chem. Phys. Lett. 1994, 231, 301.
31. Chialvo, A. A.; Cummings, P. T. J. Chem. Phys. 1994, 101, 4466.
32. Brodholt, J.; Sampoli, M.; Vallauri, R. Mol. Phys. 1995, 86, 149.
33. Mountain, R. D. J. Chem. Phys. 1995, 103, 3084.
34. Chialvo, A. A.; Cummings, P. T. J. Phys. Chem. 1996, 100, 1309.
35. Kalinichev, A. G.; Bass, J. D. J. Phys. Chem. A 1997, 101, 9720.
36. Famulari, A.; Specchio, R.; Sironi, M.; Raimondi, M. J. Chem. Phys. 1998, 108, 3296.
37. Jedlovszky, P.; Brodholt, J. P.; Bruni, F.; Ricci, M. A.; Soper, A. K.; Vallauri, R. J. Chem. Phys. 1998, 108, 8528.
38. Yoshii, N.; Yoshie, H.; Miura, S.; Okazaki, S. J. Chem. Phys. 1998, 109, 4873.
39. Bursulaya, B. D.; Kim, H. J. J. Chem. Phys. 1999, 110, 9646.
40. Geiger, A.; Rahman, A.; Stillinger, F. H. J. Chem. Phys. 1979, 70, 263.
41. Swaminathan, S.; Beveridge, D. L. J. Am. Chem. Soc. 1979, 101, 5832.
42. Pangali, C.; Rao, M.; Berne, B. J. J. Chem. Phys. 1979, 71, 2975.
43. Pratt, L. R.; Chandler, D. J. Chem. Phys. 1980, 73, 3434.
44. Rossky, P. J.; Friedman, H. L. J. Phys. Chem. 1980, 84, 587.
45. Rapaport, D. C.; Scheraga, H. A. J. Phys. Chem. 1982, 86, 873.
46. Ravishanker, G.; Mezei, M.; Beveridge, D. L. Faraday Symp. Chem. Soc. 1982, 17, 79.
47. Tani, A. Mol. Phys. 1984, 51, 161.
48. Watanabe, K.; Andersen, H. C. J. Phys. Chem. 1986, 90, 795.
49. Pettitt, B. M.; Rossky, P. J. J. Chem. Phys. 1986, 84, 5836.
50. Jorgensen, W. L.; Buckner, J. K.; Boudon, S.; Tirado-Rives, J. J. Chem. Phys. 1988, 89, 3742.
51. Yu, H.-A.; Roux, B.; Karplus, M. J. Chem. Phys. 1990, 92, 5020.
52. Laaksonen, A.; Stilbs, P. Mol. Phys. 1991, 74, 747.
53. Wallqvist, A. J. Phys. Chem. 1991, 95, 8921.
54. Smith, D. E.; Zhang, L.; Haymet, A. D. J. J. Am. Chem. Soc. 1992, 114, 5875.
55. Smith, D. E.; Haymet. A. D. J. J. Chem. Phys. 1993, 98, 6445.
56. van Belle, D.; Wodak, S. J. J. Am. Chem. Soc. 1993, 115, 647.
57. Skipper, N. T. Chem. Phys. Lett. 1993, 207, 424.
58. Dang, L. X. J. Chem. Phys. 1994, 100, 9032.
59. Head-Gordon, T. Chem. Phys. Lett. 1994, 227, 215.
60. Head-Gordon, T. J. Am. Chem. Soc. 1995, 117, 501.
61. New, M. H.; Berne, B. J. J. Am. Chem. Soc. 1995, 117, 7172.
62. Hummer, G.; Garde, S.; Garcia, A. E.; Pohorille, A.; Pratt, L. R. Proc. Natl. Acad. Sci. U.S.A. 1996, 93, 8951.
63. Lüdemann, S.: Schreiber, H.; Abseher, R.; Steinhauser, O. J. Chem. Phys. 1996, 104, 286.
64. Lüdemann, S.; Abseher, R.; Schreiber, H.; Steinhauser, O. J. Am. Chem. Soc. 1997, 119, 4206.
65. Franck, E. U. Angew. Chem. 1961, 73, 309.
66. Quist, A. S.; Marshall, W. L. J. Phys. Chem. 1968, 72, 684.
67. Mesmer, R. E.; Palmer, D. A.; Simonson, J. M. In Activity Coefficients in Electrolyte Solutions, 2nd ed.; Pitzer, K. S., Ed.; CRC Press: Boca Raton, FL, 1991.
68. Ho, P. C.; Palmer, D. A.; Mesmer, R. E. J. Solution Chem. 1994, 23, 997.
69. Zimmerman, G. H.; Grusikiewicz, M. S.; Wood, R. H. J. Phys. Chem. 1995, 99, 11612.
70. Chialvo, A. A.; Cummings, P. T.; Simonson, J. M.; Mesmer, R. E. J. Chem. Phys. 1996, 105, 9248.
71. Chialvo, A. A.; Cummings, P. T.; Simonson, J. M.: Mesmer, R. E. Fluid Phase Equil. 1998, 150-151, 107.
72. Chialvo, A. A.: Cummings, P. T. Adv. Chem. Phys. 1999, 109, 115.
73. Gao, J. J. Am. Chem. Soc. 1993, 115, 6893.
74. Matubayasi, N.; Wakai, C.; Nakahara, M. Phys. Rev. Lett. 1997, 78, 2573; 1997, 78, 4309.
75. Matubayasi, N.; Wakai, C.; Nakahara, M. Phys. Rev. Lett. 1997, 78, 2573; 1997, 78, 4309.
76. Matubayasi, N.; Wakai, C.; Nakahara, M. J. Chem. Phys. 1997, 107, 9133.
77. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
78. Widom, B. J. Chem. Phys. 1963, 39, 2808.
79. Shing, K. S.; Chung, S. T. J. Phys. Chem. 1987, 91, 1674.
80. Guillot, B.; Guissani, Y.; Bratos, S. J. Chem. Phys. 1991, 95, 3643.
81. Beutler, T. C.; Béguelin, D. R.; van Gunsteren, W. F. J. Chem. Phys. 1995, 102, 3787.
82. Smith, P. E. J. Phys. Chem. B 1999, 103, 525.
83. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P J. Phys. Chem. 1987, 91, 6269.
84. Sprik, M.; Klein, M. L. J. Chem. Phys. 1988, 89, 7556.
85. Ahlström, P.; Wallqvist, A.; Engström, S.; Jönsson, B. Mol. Phys. 1989, 68, 563.
86. Cieplak, P.; Kollman, P.; Lybrand, T. J. Chem. Phys. 1990, 92, 6755.
87. Dang, L. X. J. Chem. Phys. 1992, 97, 2659.
88. Wallqvist, A.; Berne, B. J. J. Phys. Chem. 1993, 97, 13841.
89. Fois, E. S.; Sprik, M.; Parrinello, M. Chem. Phys. Lett. 1994, 223, 411.
90. Bernardo, D. N.; Ding, Y.; Krogh-Jespersen, K.; Levy, R. M. J. Phys. Chem. 1994, 98, 4180.
91. Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141.
92. Sato, H.; Hirata, F. J. Chem. Phys. 1999, 111, 8545.
93. Evans, D. F.; Wightman, P. J. J. Colloid Interface Sci. 1982, 86, 515.
94. Bossev, D. P.; Matsumoto, M.; Nakahara, M. J. Phys. Chem. B 2000, 104, 155.
95. 3, the magnitude of the T derivative of βΔw(r) above 100°C is less than ∼1/4 of that evaluated from the T variation from 25 to 100°C. From the thermodynamic point of view, however, it is legitimate to analyze the dependence of βΔw(r) on 1/T, rather than on T itself, and the 1/T derivative is less distinct below and above 100 °C than the T derivative. In the present paper, we compare βΔw(r) at a super-or subcritical temperature directly with that at a moderate temperature. Although this comparison is not thermodynamically systematic, it is helpful when a semiempirical model is to be developed for the aggregation of nonpolar solutes. The comparison is also useful from the operational point of view since the temperature elevation from 25 to 100°C is operationally much easier than the variation from 100°C to a supercritical temperature.
96. 3 at a fixed temperature of 400°C.
97. The linear dependence of βΔw(r) on the density ρ seen in Figure 3 is valid in the contact region expressed as 3.4 Å ≲ r ≲ 4.1 Å. The linearity is illustrated only at r = 3.7 Å for brevity.
98. 3 is not large enough to cause a statistically significant change in βΔw(r).
99. Our arguments are actually valid within the framework of the transition state theory.
100. Harano, Y.; Sato, H.; Hirata, F. J. Am. Chem. Soc. 2000, 122, 2289.
101. Matubayasi, N.: Nakahara, M. J. Chem. Phys. 2000, 113, 6070.