Site-site memory equation approach in study of density/pressure dependence of translational diffusion coefficient and rotational relaxation time of polar molecular solutions: Acetonitrile in water, methanol in water, and methanol in acetonitrile

Journal of Chemical Physics

Volumn 122, Issue 18, 2005, Pages

  Kobryn, Alexander E ^a   Yamaguchi, Tsuyoshi ^b   Hirata, Fumio ^a,c  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

^c GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

INFINITE DILUTION; REFERENCE INTERACTION SITE MODEL (RISM); ROTATIONAL RELAXATION; SITE-SITE MEMORY EQUATIONS;

ACETONITRILE; COMPUTER SIMULATION; DIFFUSION IN LIQUIDS; HYDROGEN BONDS; METHANOL; PRESSURE EFFECTS; RELAXATION PROCESSES; VISCOSITY; WATER;

MOLECULAR DYNAMICS;

EID: 18844407588     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1884998     Document Type: Article

References (83)

1. G. S. Kell and E. Whalley, J. Chem. Phys. 62, 3496 (1975).
2. A. J. Easteal and L. A. Wolf, J. Phys. Chem. 89, 1066 (1985).
3. C. Wakai and M. Nakahara, J. Chem. Phys. 100, 8347 (1994).
4. C. Wakai and M. Nakahara, J. Chem. Phys. 106, 7512 (1997).
5. C. Wakai, N. Matubayasi, and M. Nakahara, J. Phys. Chem. A 103, 6685 (1999).
6. K. R. Harris and P. J. Newitt, J. Chem. Eng. Data 42, 346 (1997).
7. K. R. Harris and P. J. Newitt, J. Phys. Chem. B 102, 8874 (1998).
8. K. R. Harris and P. J. Newitt, J. Phys. Chem. A 103, 6508 (1999).
9. K. R. Harris and P. J. Newitt, J. Phys. Chem. B 103, 7015 (1999).
10. R. Biswas, S. Roy, and B. Bagchi, Phys. Rev. Lett. 75, 1098 (1995).
11. H. Chakrabarti, J. Phys.: Condens. Matter 8, 7019 (1996).
12. H.-K. Nienhuys, R. A. van Santen, and H. J. Bakker, J. Chem. Phys. 112, 8487 (2000).
13. P. Sassi, A. Morresi, G. Paliani, and R. S. Cataliotti, J. Phys.: Condens. Matter 12, 3615 (2000).
14. P. A. Netz, F. Starr, M. C. Barbosa, and H. E. Stanley, J. Mol. Liq. 101, 159 (2002).
15. S. Chowdhuri and A. Chandra, Chem. Phys. Lett. 373, 79 (2003).
16. N. B. Vargaftik, Y. K. Vinogradov, and V. S. Yargin, Handbook of Physical Properties of Liquids and Gases: Pure Substances and Mixtures, 3rd ed. (Begell House, New York, 1996).
17. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, London, 1969).
18. Water and Aqueous Solutions: Structure, Thermodynamics and Transport Processes, edited by, R. A. Horne, (Wiley, New York, 1972).
19. Water: A Comprehensive Treatise, edited by, F. Franks, (Plenum, New York, 1972-1982), Vols. 1-7.
20. M. Born, Z. Phys. 1, 221 (1920).
21. P. Debye, Polar Molecules (Chemical Catalog Company, New York, 1929).
22. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
23. R. H. Boyd, J. Chem. Phys. 35, 1281 (1961).
24. R. Zwanzig, J. Chem. Phys. 38, 1603 (1963).
25. R. Zwanzig, J. Chem. Phys. 38, 1605 (1963).
26. R. Zwanzig, J. Chem. Phys. 52, 3625 (1970).
27. T.-W. Nee and R. Zwanzig, J. Chem. Phys. 52, 6535 (1970).
28. C.-M. Hu and R. Zwanzig, J. Chem. Phys. 60, 4354 (1974).
29. J. B. Hubbard and L. Onsager, J. Chem. Phys. 67, 4850 (1977).
30. J. B. Hubbard, J. Chem. Phys. 68, 1649 (1978).
31. J. B. Hubbard and P. G. Wolynes, J. Chem. Phys. 69, 998 (1978).
32. R. Zwanzig and A. K. Harrison, J. Chem. Phys. 83, 5861 (1985).
33. Molecular Theory of Solvation, Understanding Chemical Reactivity. Vol. 24, edited by, F. Hirata, (Kluwer, Dordrecht, 2003).
34. F. Hirata and P. J. Rossky, Chem. Phys. Lett. 83, 329 (1981).
35. F. Hirata, B. M. Pettitt, and P. J. Rossky, J. Chem. Phys. 77, 509 (1982).
36. F. Hirata, P. J. Rossky, and B. M. Pettitt, J. Chem. Phys. 78, 4133 (1983).
37. H. Mori, Prog. Theor. Phys. 33, 423 (1965).
38. H. Mori, Prog. Theor. Phys. 34, 399 (1965).
39. D. N. Zubarev, V. G. Morozov, and G. Röpke, Basic Concepts, Kinetic Theory, Statistical Mechanics of Nonequilibrium Processes, Vol. 1 (Springer, Berlin, 1996); Relaxation and Hydrodynamical Processes, Statistical Mechanics of Non-Equilibrium Processes, Vol. 2 (Springer, Berlin, 1997).
40. D. N. Zubarev, V. G. Morozov, and G. Röpke, Basic Concepts, Kinetic Theory, Statistical Mechanics of Nonequilibrium Processes, Vol. 1 (Springer, Berlin, 1996); Relaxation and Hydrodynamical Processes, Statistical Mechanics of Non-Equilibrium Processes, Vol. 2 (Springer, Berlin, 1997).
41. J. H. Ferziger and H. G. Kaper, Mathematical Theory of Transport Processes in Gases (North-Holland, Amsterdam, 1972).
42. F. Hirata, J. Chem. Phys. 96, 4619 (1992).
43. P. Madden and D. Kivelson, J. Phys. Chem. 86, 4244 (1982).
44. D. F. Calef and P. G. Wolynes, J. Chem. Phys. 78, 4145 (1983).
45. A. Chandra and B. Bagchi, J. Chem. Phys. 91, 1829 (1989).
46. D. Wei and G. N. Patey, J. Chem. Phys. 91, 7113 (1989).
47. D. Wei and G. N. Patey, J. Chem. Phys. 93, 1399 (1990).
48. F. Hirata, P. Redfern, and R. M. Levy, Int. J. Quantum Chem. 15, 179 (1988).
49. S.-H. Chong and F. Hirata, J. Chem. Phys. 111, 3654 (1999).
50. F. Hirata, T. Munakata, F. Raineri, and H. L. Friedman, J. Mol. Liq. 65-66, 15 (1995).
51. S.-H. Chong, in Ref., Chapter, Dynamical Processes in Solution, pp. 277-349.
52. T. Yamaguchi, N. Matubayasi, and M. Nakahara, J. Chem. Phys. 115, 422 (2001).
53. T. Yamaguchi and F. Hirata, J. Chem. Phys. 115, 9340 (2001).
54. T. Yamaguchi, S.-H. Chong, and F. Hirata, J. Chem. Phys. 116, 2502 (2002).
55. T. Yamaguchi and F. Hirata, J. Chem. Phys. 117, 2216 (2002).
56. T. Yamaguchi, S.-H. Chong, and F. Hirata, J. Chem. Phys. 119, 1021 (2003).
57. T. Yamaguchi, A. Nagao, T. Matsuoka, and S. Koda, J. Chem. Phys. 119, 11305 (2003).
58. T. Yamaguchi, S.-H. Chong, and F. Hirata, Mol. Phys. 101, 1211 (2003).
59. T. Yamaguchi, T. Matsuoka, and S. Koda, J. Chem. Phys. 120, 7590 (2004).
60. T. Yamaguchi, S.-H. Chong, and F. Hirata, J. Mol. Liq. 112, 117 (2004).
61. K. Nishiyama, F. Hirata, and T. Okada, J. Chem. Phys. 118, 2279 (2003).
62. S.-H. Chong and F. Hirata, Phys. Rev. E 58, 7296 (1998).
63. B. J. Berne and G. D. Harp, in: Advances in Chemical Physics., vol. XVII, p. 63-227. Ed. by, I. Prigogine, and, S. Rice, (Intercsience Publishers, New York, 1970).
64. J.-P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic Press, London, 1986).
65. J. Perkyns and M. B. Pettitt, Chem. Phys. Lett. 190, 626 (1992).
66. J. Perkyns and M. B. Pettitt, J. Chem. Phys. 97, 7656 (1992).
67. S.-H. Chong and F. Hirata, Phys. Rev. E 58, 6188 (1998).
68. S.-H. Chong and W. Götze, Phys. Rev. E 65, 041503 (2002).
69. H. J. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
70. D. M. Edwards, P. A. Madden, and I. R. McDonald, Mol. Phys. 51, 1141 (1984).
71. W. L. Jorgensen, J. Phys. Chem. 90, 1276 (1986).
72. W. Wagner and A. Pruß, J. Phys. Chem. Ref. Data 31, 387 (2002).
73. High-Pressure Properties of Matter, Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology-New Series, Group 4: Physical Chemistry, Vol. 4, edited by, G. Beggerow, and, K. Schäfer, (Springer, Berlin, 1980).
74. H.-C. Ku and C.-H. Tu, J. Chem. Eng. Data 43, 465 (1998).
75. P. S. Nikam, L. N. Shirsat, and M. Hasan, J. Chem. Eng. Data 43, 732 (1998).
76. Dielectric constants data from " Delta Construction Corporation., " http:// www.deltacnt.com
77. Dielectric constants data from " ASI Instruments Inc.., " http:// www.asiinstr.com
78. E. A. S. Cavell, H. G. Jerrard, B. A. W. Simmonds, and J. A. Speed, J. Phys. Chem. 69, 3657 (1965).
79. A. Kovalenko, S. Ten-no, and F. Hirata, J. Comput. Chem. 20, 928 (1999).
80. A. Luzar, J. Chem. Phys. 113, 10663 (2000).
81. M. Mezei and D. L. Beveridge, J. Chem. Phys. 74, 622 (1981).
82. A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971).
83. K. Yoshida, T. Yamaguchi, A. Kovalenko, and F. Hirata, J. Phys. Chem. B 106, 5042 (2002).