Molecular dynamics study of hydration in ethanol-water mixtures using a polarizable force field

Journal of Physical Chemistry B

Volumn 109, Issue 14, 2005, Pages 6705-6713

  Noskov, Sergei Yu ^a,c   Lamoureux, Guillaume ^a,b   Roux, Benoît ^a  

^a WEILL CORNELL MEDICAL COLLEGE   (United States)

^b UNIVERSITÉ DE MONTRÉAL   (Canada)

^c INSTITUTE OF SOLUTION CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ETHANOL WATER MIXTURES; MOLAR FRACTION; POLARIZABLE FORCE FIELDS; SELF DIFFUSION CONSTANT;

COMPUTER SIMULATION; ENTHALPY; HYDRATION; HYDROGEN BONDS; HYDROPHOBICITY; MIXTURES; MOLECULAR DYNAMICS; PERMITTIVITY; WATER;

ETHANOL;

ALCOHOL; ALCOHOL DERIVATIVE; CARBON; OXYGEN; WATER;

ARTICLE; CHEMISTRY; CONFORMATION; DIFFUSION; HYDROGEN BOND; METHODOLOGY; OSCILLOMETRY; PHYSICAL CHEMISTRY;

ALCOHOLS; CARBON; CHEMISTRY, PHYSICAL; DIFFUSION; ETHANOL; HYDROGEN BONDING; MOLECULAR CONFORMATION; OSCILLOMETRY; OXYGEN; WATER;

EID: 17444426103     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045438q     Document Type: Article

References (77)

1. Hummer, G.; Garde, S.; García, A. E.; Pratt, L. R. Chem. Phys. 2000, 258, 349-370.
2. Huang, D. M.; Chandler, D. Proc. Nat. Assoc. Sci. 2000, 97, 8324-8327.
3. Southall, N. T.; Dill, K. A.; Haymet, A. D. J. J. Phys. Chem. B 2002, 106, 521-533.
4. Frank, H. S.; Evans, M. W. J. Chem. Phys. 1945, 13, 507-532.
5. Boyne, J. A.; Williams, A. G. J. Chem. Eng. Data 1967, 12, 318-323.
6. Price, W. S.; Ide, H.; Arata, Y. J. Phys. Chem. A 2003, 107, 4784-4789.
7. Koga, Y.: Nishikawa K.; Westh P. J. Phys. Chem. A 2004, 108, 3873-3877.
8. Finney, J. L.; Bowron, D. T.; Soper, A. K. J. Phys.: Condens. Matter 2000, 12, A123-A128.
9. Dixit, S.; Soper, A. K.; Finney, J. L; Crain, J. Europhys. Lett. 2002, 59, 377-383.
10. Finney, J. L.; Bowron, D. T.; Daniel, R. M.; Timmins, P. A.; Roberts, M. A. Biophys. Chem. 2003, 105, 391-409.
11. Fidler, J.; Rodger, P. M. J. Phys. Chem. B 1999, 103, 7695-7703.
12. Noskov, S. Y.; Kiselev, M. G.; Kolker, A. M.; Rode. B. M. J. Mol. Liq. 2001, 91, 157-165.
13. Kiselev, M.; Ivlev, D. J. Mol. Liq. 2004, 110, 193-199.
14. Dangelo, M.; Onori, G.; Santucci, A. J. Chem. Phys. 1994, 100, 3107-3113.
15. Egashira, K.; Nishi, N. J. Phys. Chem. B. 1998, 102, 4054-4057.
16. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
17. van Gunsteren, W. F.; Daura, X.; Mark, A. E. The GROMOS force field. In Encyclopedia of Computational Chemistry, Wiley: Chichester, 1998; Vol. 2, pp 1211-1216.
18. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657-1666.
19. Karplus, M. Acc. Chem. Res. 2002, 35, 321-323.
20. Dixit, S.; Crain, J.; Poon, W. C. K.; Finney, J. L.; Soper, A. K. Nature 2002, 416, 829-832.
21. Dudev, T.; Lim, C. Chem. Rev. 2003, 103, 773-787.
22. Quiliin, M. L.; Breyer, W. A.; Griswold, I. J.; Matthews, B. W. J. Mol. Biol. 2000, 302, 955-977.
23. Kaminski, G. A.; Friesner, R. A.; Zhou, R. J. Comput. Chem. 2003, 24, 267-276.
24. Paolantoni, M.; Ladanyi, B. J. Chem. Phys. 2002, 117, 3856-3873.
25. Gao, J. L.; Habibollazadeh, D.; Shao, L. J. Phys. Chem. 1995, 99, 16460-16467.
26. Patel, S.; Brooks, C. L., III. J. Comput. Chem. 2004, 25, 1-16
27. Patel, S.; MacKerell, A. D.; Brooks, C. L., III. J. Comput. Chem. 2004, 25, 1504-1514
28. Lamoureux, G.; MacKerell, A. D.; Roux, B. J. Chem. Phys. 2003, 119, 5185-5197.
29. MacKerell, A. D., Jr.; Bashford, D.; Bellot, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Gao, J.; Guo, H.; Ha, S.; Joseph-MCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Martos, C.; Michnick, S.; Nog, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewics-Kuczera, J.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586-3616.
30. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
31. Thole, B. T. Chem. Phys. 1981, 59, 341-345.
32. van Duijnen, P. T.; Swart, M. J. Phys. Chem. A 1998, 102, 2399-2407.
33. International Critical Tables of Numerical Data, Physics, Chemistry and Technology, Knovel: New York, 2003.
34. Kirkwood, J. G. J. Chem. Phys. 1939, 7, 911-919
35. Neumann, M.; Steinhauser, O. Chem. Phys. Lett. 1984, 106, 563-567
36. Buckingham, A. D. Proc. R. Soc. London, Ser. A 1956, 238, 235-244.
37. Lamoureux, G.; Roux, B. J. Chem. Phys. 2003, 119, 3025-3039.
38. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092.
39. Lagüe, P.; Pastor, R. W.; Brooks, B. R. J. Phys. Chem. B 2004, 108, 363-368.
40. Provencal, R. A.; Casaes, R. N., Roth, K.; Paul, J. B.; Chapo, C. N.; Saykally, R. J.; Tschumper, G. S.; Schaeffer, H. S., III. J. Phys. Chem. A 2000, 107, 1423-1429.
41. Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276-1284.
42. Saiz, L.; Padrò, J. A.; Guàrdia, E. J. Phys. Chem. B 1997, 101, 78-76.
43. Saiz, L.; Guardia, E.; Padrò, J. A. J. Chem. Phys. 2000, 113, 2814-2821.
44. McClellan, A. L. Tables of Experimental Dipole Moments; Rahara Enterprises: El Cerrito, CA, 1989.
45. van Erp, T. S.; Meijer, E J. J. Chem. Phys. 2003, 118, 8831-8840.
46. Benmore, C. J.; Loh, V. L. J. Chem. Phys. 2000, 112, 5877-5883.
47. Narten, A. H.; Habenschuss, A. J. Chem. Phys. 1984, 80, 3387-3391.
48. Akerlöf, E. J. Am. Chem. Soc. 1932, 54, 4125-4139.
49. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
50. Wensink, E. J. W.; Hoffmann, A. C.; van Maaren, P. J.; van der Spoel, D. J. Chem. Phys. 2003, 119, 7308-7317.
51. Mizuno, K.; Miyashita, Y.; Shindo, Y.; Ogawa, H. J. Phys. Chem. 1995, 99, 139-152.
52. Larkin, J. A. J. Chem. Thermodyn. 1975, 7, 137-148.
53. Turner, J.; Soper, A. K. J. Chem. Phys. 1994, 101, 6116-6125.
54. Petong, P.; Pottel, R.; Kaatze, U. J. Phys. Chem. A 2000, 104, 7420-7428.
55. Onori, G.; Santucci, A. J. Mol. Liq. 1996, 69, 161-181.
56. Ferrario, M.; Haughney, M.; McDonald, I. R.; Klein, M. L. J. Chem. Phys. 1990, 93, 5156-5166.
57. De Loof, H.; Nilsson, L.; Rigler, R. J. Am. Chem. Soc. 1992, 114, 4028-4035.
58. Luzar, A.; Chandler, D. Nature 1996, 379, 55-57.
59. Luzar, A.; Chandler, D. Phys. Rev. Lett. 1996, 76, 928-931.
60. Soper, A. K.; Bruni, F.; Ricci, M. A. J. Chem. Phys. 1997, 106, 247-254.
61. Oleinikova, A.; Brovchenko, I.; Geiger, A.; Guillot, B. J. Chem. Phys. 2002, 117, 3296-3304.
62. Wernet, P.; Nordlund, D.; Bergmann, U.; Cavalleri, M.; Odelius, M.; Ogasawara, H.; Naslund, L. A.; Hirsch, T. K.; Ojamae, L.; Glatzel, P.; Pettersson, L. G. M.; Nilsson, A. Science 2004, 304, 995-999.
63. Kuo, I-F. W; Mundy, C. J. Science 2004, 303, 658-660.
64. Franks, F.; Ives, P. S Q. Rev. Chem. Soc. 1966, 20, 1-44.
65. Sato, T.; Buchner, R. J. Phys. Chem. A 2004, 108, 5007-5015.
66. Sato, T.; Chiba, A.; Nozaki, R. J. Chem. Phys. 1999, 2508-2521.
67. Sciortino, F.; Geiger, A.; Stanley, H. E. Nature 1991, 354, 218-221.
68. Stanley, H. E.; Teixeira, J. J. Chem. Phys. 1980, 73, 3404-3422.
69. Lorenz, C. D.; Ziff, R. M. Phys. Rev. E 1998, 57, 230-236.
70. Dougan, L.; Bates, S. P.; Hargreaves, R.; Fox, J. P.; Crain, J.; Finney, J. L.; Réat, V.; Soper, A. K. J. Chem. Phys. 2004, 121, 6456-6462.
71. de Grotthuss, C. J. T. Ann. Chim. (Paris) 1806, LVIII, 54-74.
72. Morrone, J. A.; Tuckerman, M. E. J. Chem. Phys. 2002, 117, 4403-4413.
73. Sprit M. J. Chem. Phys. 1991, 95, 6762-6769.
74. Smith, B. D.; Srivastava, R. Thermodynamic Data for Pure Compounds; Elsevier: Amsterdam, 1986.
75. Meckl, S.; Zeidler, M. D. Mol. Phys. 1988, 63, 85-95.
76. Easteal, A. J.; Woolf, L. A. J. Phys. Chem. 1985, 89, 1066-1069.
77. Harris, K. R.; Newitt, P. J.; Derlacki, Z. J. J. Chem. Soc. Faraday Trans. 1998, 94, 1963-1970.