Dynamics of solvation in supercritical water

Journal of Physical Chemistry B

Volumn 101, Issue 49, 1997, Pages 10494-10505

  Re, Mario ^a   Laria, Daniel ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY (SPECIFIC GRAVITY); MATHEMATICAL MODELS; MODAL ANALYSIS; MOLECULAR DYNAMICS; REACTION KINETICS; SOLVENTS; ULTRAFAST PHENOMENA; WATER;

LENNARD JONES SOLUTE; SOLVATION; SUPERCRITICAL WATER;

DIELECTRIC PROPERTIES OF LIQUIDS;

EID: 0031553353     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971691x     Document Type: Article

References (97)

1. Fernández-Prini, R.; Japas, M. L. Chem. Soc. Rev. 1994, 23, 155.
2. For recent advances in technological processes involving supercritical fluids, see, for example: Innovations in Supercritical Fluids, Science and Technology; Hutchenson, K. W., Foster, N. R., Eds.; ACS Symposium Series 608; American Chemical Society; Washington, DC, 1995.
3. McHugh, M. A.; Krukonis, V. J. Supercritical Fluid Extraction: Principles and Practice; Butterworth: Boston, MA, 1986.
4. (a) Kim, S.; Johnston, K. P. In Supercritical Fluids, Chemical and Engineering Principles and Applications; Squires, T. G., Paulatis, M. E., Eds.; ACS Symposium Series 329; American Chemical Society; Washington, DC, 1987.
5. (b) Kim, S.; Johnston, K. P. Ind. Eng. Chem. Res. 1987, 26, 1206.
6. (c) Bennet, G. E.; Johnston, K. P. J. Phys. Chem. 1994, 98, 441.
7. Peck, D. G.; Mehta, A. J.; Johnston, K. P. J. Phys. Chem. 1989, 93, 4297.
8. Johnston, K. P.; Haynes, C. AIChE J. 1987, 33, 2017.
9. Ekert, C. A.; Ziger, D. H.; Johnston, K. P.; Kim, S. J. Phys. Chem. 1986, 90, 2378.
10. Carlier, C.; Randolph, T. W. AIChE J. 1993, 39, 876.
11. (a) Postorino, M. A.; Tromp, R. H.; Ricci, M. A.; Soper, A. K.; Neilson, G. W. Nature 1993, 366, 668.
12. (b) Tromp, R. H.; Postorino, P.; Neilson, G. W.; Ricci, M. A.; Soper, A. K. J. Chem. Phys. 1994, 101, 6210.
13. Fois, E. S.; Sprik, M.; Parrinello, M. Chem. Phys. Lett. 1994, 223, 411.
14. Frank, E. U.; Roth, K. Discuss. Faraday Soc. 1967, 43, 108.
15. Hoffman, M. M.; Conradi, M. S. J. Am. Chem. Soc. 1997, 119, 1811.
16. Mountain, R. D. J. Chem. Phys. 1989, 90, 1866.
17. (a) Cummings, P. T.; Cochran, H. D.; Simonson, J. M.; Mesmer, R. E.; Karaborni, S. J. Chem. Phys. 1991, 94, 5606.
18. (b) Cochran, H. D.; Cummings, P. T.; Karaborni, S. Fluid Phase Equilib. 1992, 71, 2.
19. (a) Guissani, Y.; Guillot, B. J. Chem. Phys. 1993, 98, 8221.
20. (b) Guillot, B.; Guissani, Y. J. Chem. Phys. 1993, 99, 8075.
21. Kalinichev, A. G. Ber. Bunsen-Ges. Phys. Chem. 1993, 97, 872.
22. Mizan, T. I.; Savage, P. E.; Ziff, R. M. J. Phys. Chem. 1994, 98, 13067.
23. Martí, J.; Padro, J. A.; Guardià, E. J. Chem. Phys. 1996, 105, 639.
24. (a) Jedlovsky, P.; Vallauri, R. J. Phys. Chem. 1996, 105, 2391.
25. (b) Soper, A. K.; Bruni, F.; Ricci, M. A. J. Chem. Phys. 1997, 106, 247.
26. For a comparative analysis of different model Hamiltonians, see: Chialvo, A. A.; Cummings, P. T. J. Chem. Phys. 1994, 101, 4426.
27. Wood, R. H.; Quint, J. R.; Grolier, J.-P. E. J. Chem. Phys. 1981, 85, 3944.
28. Luo, H.; Tucker, S. C. J. Phys. Chem. 1996, 100, 11165.
29. Cui, S. T.; Harris, J. G. J. Phys. Chem. 1995, 99, 2900.
30. (a) Balbuena, P. B.; Johnston, K. P.; Rossky, P. J. J. Am. Chem. Soc. 1994, 116, 2689.
31. (b) Flanagin, L. W.; Balbuena, P. B.; Johnston, K. P.; Rossky, P. J. J. Phys. Chem. 1994, 99, 5196.
32. (a) Hynes, J. T. In Ultrafast Dynamics of Chemical Systems; Simon, J. D., Ed.; Kluwer: Dordrecht, 1994.
33. (b) Rossky, P. J.; Simon, J. D. Nature 1994, 370, 263.
34. References 27-31 are comprehensive reviews of recent advances in solvation dynamics.
35. Barbara, P. F.; Jarzeba, W. Adv. Photochem. 1990, 15, 1.
36. (a) Bagchi, B. Annu. Rev. Phys. Chem. 1989, 40, 115.
37. (b) Bagchi, B.; Chandra, A. Adv. Chem. Phys. 1991, 80, 1.
38. Maroncelli, M. J. Mol. Liq. 1993, 57, 1.
39. (a) Maroncelli, M.; Kumar, P. V.; Papazyan, A.; Horng, M. L.; Rosenthal, S. J.; Fleming, G. R. In Ultrafast Reaction Dynamics and Solvent Effects; Gaudel, Y., Rossky, P. J., Eds.; American Institute of Physics: New York, 1994.
40. Stratt, R. M.; Maroncelli, M. J. Phys. Chem. 1996, 100, 12981.
41. Jimenez, R.; Fleming G. R.; Kumar, P. V.; Maroncelli, M. Nature 1994, 369, 471.
42. Karim, O. A.; Haymet, A. D. J.; Banet, M. J.; Simon, J. D. J. Phys. Chem. 1988, 92, 3391.
43. Maroncelli, M.; Fleming, G. R.; J. Chem. Phys. 1988, 89, 5044.
44. Bader, J.; Chandler, D. Chem. Phys. Lett. 1989, 157, 501.
45. (a) Levy, R. M.; Kitchen, D. B.; Blair, J. T.; Krogh-Jespersen, K. J. Phys. Chem. 1990, 93, 4470.
46. (b) Belhadj, M.; Kitchen, D. B.; Blair, J. T.; Krogh-Jespersen, K.; Levy, R. M. J. Phys. Chem. 1991, 95, 1082.
47. Fonseca, T.; Ladanyi, B. M. J. Phys. Chem. 1991, 95, 2116.
48. Carter, E. A.; Hynes, J. T. J. Chem. Phys. 1991, 94, 5961.
49. Maroncelli, M. J. Chem. Phys. 1991, 94, 2048.
50. Papazyan, A.; Maroncelli, M. J. Chem. Phys. 1991, 95, 9219.
51. Ando, K.; Kato, S. J. Chem. Phys. 1991, 95, 5966.
52. Neria, E.; Nitzan, A. J. Chem. Phys. 1992, 96, 5433.
53. Perera, L.; Berkowitz, M. L. J. Chem. Phys. 1992, 96, 3092. Perera, L.; Berkowitz, M. L. J. Chem. Phys. 1992, 97, 5253.
54. Perera, L.; Berkowitz, M. L. J. Chem. Phys. 1992, 96, 3092. Perera, L.; Berkowitz, M. L. J. Chem. Phys. 1992, 97, 5253.
55. Maroncelli, M.; Kumar, V. P.; Papazyan, A. J. Phys. Chem. 1993, 97, 13.
56. Papazyan, A.; Maroncelli, M. J. Chem. Phys. 1993, 98, 6431.
57. Benjamin, I. Chem. Phys. 1993, 180, 287.
58. Muino, P. L.; Callis, P. R. J. Chem. Phys. 1994, 100, 4093.
59. Olender, R.; Nitzan, A. J. Chem. Phys. 1993, 102, 7180.
60. Skaf, M. S.; Ladanyi, B. M. J. Phys. Chem. 1996, 100, 18258.
61. Berendsen, H. J. C.; Postma, J. P. M.; Von Gunsteren, W. F.; Hermans, J. Intermolecular Forces; Reidel: Dordrecht, 1981.
62. Pettit, B. M.; Rossky, P. J. J. Chem. Phys. 1986, 84, 5836.
63. Nosé, S. Mol. Phys. 1984, 52, 255.
64. de Pablo, J. J.; Prausnitz, J. M.; Strauch, H. J.; Cummings, P. T. J. Chem. Phys. 1990, 93, 7355.
65. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon Press: Oxford, 1987.
66. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
67. Chandler, D. An Introduction to Modern Statistical Mechanics; Oxford University Press: New York, 1987; Chapter 8.
68. Some studies also make a distinction between the initial Gaussian and the librational regimes. See, for example, refs 49 and 66.
69. Re, M.; Laria, D.; Fernández-Prini, R. Chem. Phys. Lett. 1996, 250, 25.
70. Margulis, C.; Laria, D.; Fernández-Prini, R. J. Chem. Soc., Faraday Trans. 1996, 92, 2703.
71. For interpretations of the fast oscillations in different contexts, see, for example: (a) Impey, R. W.; Madden, P. A.; McDonald, I. R. Mol. Phys 1982, 46, 513. (b) Neumann, M. J. Chem. Phys. 1986, 85, 1567. (c) Guillot, B. J. Chem. Phys. 1991, 95, 1543. (d) Bertolini, D.; Tani, A. Mol. Phys. 1992, 75, 1065.
72. For interpretations of the fast oscillations in different contexts, see, for example: (a) Impey, R. W.; Madden, P. A.; McDonald, I. R. Mol. Phys 1982, 46, 513. (b) Neumann, M. J. Chem. Phys. 1986, 85, 1567. (c) Guillot, B. J. Chem. Phys. 1991, 95, 1543. (d) Bertolini, D.; Tani, A. Mol. Phys. 1992, 75, 1065.
73. For interpretations of the fast oscillations in different contexts, see, for example: (a) Impey, R. W.; Madden, P. A.; McDonald, I. R. Mol. Phys 1982, 46, 513. (b) Neumann, M. J. Chem. Phys. 1986, 85, 1567. (c) Guillot, B. J. Chem. Phys. 1991, 95, 1543. (d) Bertolini, D.; Tani, A. Mol. Phys. 1992, 75, 1065.
74. For interpretations of the fast oscillations in different contexts, see, for example: (a) Impey, R. W.; Madden, P. A.; McDonald, I. R. Mol. Phys 1982, 46, 513. (b) Neumann, M. J. Chem. Phys. 1986, 85, 1567. (c) Guillot, B. J. Chem. Phys. 1991, 95, 1543. (d) Bertolini, D.; Tani, A. Mol. Phys. 1992, 75, 1065.
75. eff represents a weighted sum of the moments of inertia not coincident with the dipolar moment. See refs 30 and 44 for more details.
76. For a review of the INM formalism applied to liquids, see: Stratt, R. M. Acc. Chem. Res. 1995, 28, 201.
77. (a) Xu, B.-C.; Stratt, R. M. J. Chem. Phys. 1990, 92, 1923.
78. (b) Adams, J. E.; Stratt, R. M. J. Chem. Phys. 1990, 93, 1332.
79. (c) Adams, J. E.; Stratt, R. M. J. Chem. Phys. 1990, 93, 1632.
80. (d) Wan, Y.; Stratt, R. M. J. Chem. Phys. 1994, 100, 5123.
81. Buchner, M.; Ladanyi, B.; Stratt, R. M. J. Chem. Phys 1992, 97, 8522.
82. Stratt, R. M.; Cho, M. J. Chem. Phys. 1994, 100, 6700.
83. Cho, M.; Fleming, G. R.; Saito, S.; Ohmine, I.; Stratt, R. M. J. Chem. Phys. 1994, 100, 6672.
84. Ladanyi, B.; Stratt, R. M. J. Phys. Chem. 1995, 99, 2502.
85. Ladanyi, B.; Stratt, R. M. J. Phys. Chem. 1996, 100, 1266.
86. Goodyear, G.; Larsen, R. E.; Stratt, R. M. Phys. Rev. Lett. 1996, 76, 243.
87. Zwanzig, R. J. Chem. Phys. 1983, 79, 4507.
88. For a related picture based on transitions between inherent structures in liquids, see: (a) Stillinger, F. H.; Weber, T. A. Phys. Rev. A 1983, 28, 2408. (b) Stillinger, F. H. J. Chem. Phys. 1983, 88, 7818. (c) LaViolette R.; Stillinger, F. H. J. Chem. Phys. 1985, 83, 4079.
89. For a related picture based on transitions between inherent structures in liquids, see: (a) Stillinger, F. H.; Weber, T. A. Phys. Rev. A 1983, 28, 2408. (b) Stillinger, F. H. J. Chem. Phys. 1983, 88, 7818. (c) LaViolette R.; Stillinger, F. H. J. Chem. Phys. 1985, 83, 4079.
90. For a related picture based on transitions between inherent structures in liquids, see: (a) Stillinger, F. H.; Weber, T. A. Phys. Rev. A 1983, 28, 2408. (b) Stillinger, F. H. J. Chem. Phys. 1983, 88, 7818. (c) LaViolette R.; Stillinger, F. H. J. Chem. Phys. 1985, 83, 4079.
91. For a series of applications of normal-mode analysis to compute transport properties, see: (a) Seeley, G.; Keyes, T. J. Chem. Phys. 1989, 91, 5581. (b) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1990, 92, 7565. (c) Seeley, G.; Keyes, T.; Madan, B. J. Chem. Phvs. 1991, 94, 6762. (d) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1991, 95, 3487. (e) Seeley, G.; Keyes, T.; Madan, B. J. Phys. Chem. 1992, 96, 4076.
92. For a series of applications of normal-mode analysis to compute transport properties, see: (a) Seeley, G.; Keyes, T. J. Chem. Phys. 1989, 91, 5581. (b) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1990, 92, 7565. (c) Seeley, G.; Keyes, T.; Madan, B. J. Chem. Phvs. 1991, 94, 6762. (d) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1991, 95, 3487. (e) Seeley, G.; Keyes, T.; Madan, B. J. Phys. Chem. 1992, 96, 4076.
93. For a series of applications of normal-mode analysis to compute transport properties, see: (a) Seeley, G.; Keyes, T. J. Chem. Phys. 1989, 91, 5581. (b) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1990, 92, 7565. (c) Seeley, G.; Keyes, T.; Madan, B. J. Chem. Phvs. 1991, 94, 6762. (d) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1991, 95, 3487. (e) Seeley, G.; Keyes, T.; Madan, B. J. Phys. Chem. 1992, 96, 4076.
94. For a series of applications of normal-mode analysis to compute transport properties, see: (a) Seeley, G.; Keyes, T. J. Chem. Phys. 1989, 91, 5581. (b) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1990, 92, 7565. (c) Seeley, G.; Keyes, T.; Madan, B. J. Chem. Phvs. 1991, 94, 6762. (d) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1991, 95, 3487. (e) Seeley, G.; Keyes, T.; Madan, B. J. Phys. Chem. 1992, 96, 4076.
95. For a series of applications of normal-mode analysis to compute transport properties, see: (a) Seeley, G.; Keyes, T. J. Chem. Phys. 1989, 91, 5581. (b) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1990, 92, 7565. (c) Seeley, G.; Keyes, T.; Madan, B. J. Chem. Phvs. 1991, 94, 6762. (d) Madan, B.; Keyes, T.; Seeley, G. J. Chem. Phys. 1991, 95, 3487. (e) Seeley, G.; Keyes, T.; Madan, B. J. Phys. Chem. 1992, 96, 4076.
96. (a) Kalbfleisch, T. S.; Zeigler, L. D.; Keyes, T. J. Chem. Phys. 1996, 105, 7034.
97. 3I in supercritical Ar, see: Fan, R.; Kalbfleisch, T. S.; Ziegler, L. D. J. Chem. Phys. 1996, 104, 3886.