Hydrophobic segregation, phase transitions and the anomalous thermodynamics of water/methanol mixtures

Journal of Physical Chemistry B

Volumn 116, Issue 47, 2012, Pages 13905-13912

  Pascal, Tod A ^a   Goddard, William A ^a,b  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY; FREE ENERGY; GROUP THEORY; HYDROPHOBICITY; MIXING; MIXTURES; MOLECULAR DYNAMICS; MOLECULES; PHASE TRANSITIONS; SEA ICE; SPECIFIC HEAT;

FREE ENERGY CHANGE; HYDROPHOBIC GROUPS; METHANOL CONCENTRATION; METHANOL MOLECULES; MOLECULAR DYNAMICS CALCULATION; MOLECULAR MECHANISM; ROTATIONAL ENTROPY; WATER/METHANOL MIXTURE;

METHANOL;

EID: 84870339363     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp309693d     Document Type: Article

References (70)

1. Franks, F. Water: A Comprehensive Treatise; Plenum Press: New York, 1972.
2. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000.
3. Butler, J. A. V.; Thomson, D. W.; Maclennan, W. H. J. Am. Chem. Soc. 1933, 674-686
4. Lama, R. F.; Lu, B. C. Y. J. Chem. Eng. Data 1965, 10, 216-219
5. Frank, H. S.; Evans, M. W. J. Chem. Phys. 1945, 13, 507-532
6. Rezus, Y. L. A.; Bakker, H. J. Phys. Rev. Lett. 2007, 99, 148301
7. Soper, A. K.; Finney, J. L. Phys. Rev. Lett. 1993, 71, 4346-4349
8. Scatena, L. F.; Brown, M. G.; Richmond, G. L. Science 2001, 292, 908-912
9. Dixit, S.; Crain, J.; Poon, W. C. K.; Finney, J. L.; Soper, A. K. Nature 2002, 416, 829-832
10. Guo, J. H.; Luo, Y.; Augustsson, A.; Kashtanov, S.; Rubensson, J. E.; Shuh, D. K.; Agren, H.; Nordgren, J. Phys. Rev. Lett. 2003, 91, 157401
11. Laage, D.; Stirnemann, G.; Hynes, J. T. J. Phys. Chem. B 2009, 113, 2428-2435
12. Soper, A. K.; Dougan, L.; Crain, J.; Finney, J. L. J. Phys. Chem. B 2005, 110, 3472-3476
13. González-Salgado, D.; Nezbeda, I. Fluid Phase Equilib. 2006, 240, 161-166
14. Dai, J.; Li, X.; Zhao, L.; Sun, H. Fluid Phase Equilib. 2010, 289, 156-165
15. Ferrario, M.; Haughney, M.; McDonald, I. R.; Klein, M. L. J. Chem. Phys. 1990, 93, 5156-5166
16. Paul, S.; Chandra, A. J. Chem. Theory Comput. 2005, 1, 1221-1231
17. Wensink, E. J. W.; Hoffmann, A. C.; van Maaren, P. J.; van der Spoel, D. J. Chem. Phys. 2003, 119, 7308-7317
18. Tanaka, H.; Gubbins, K. E. J. Chem. Phys. 1992, 97, 2626-2634
19. Weerasinghe, S.; Smith, P. E. J. Phys. Chem. B 2005, 109, 15080-15086
20. Lin, S. T.; Maiti, P. K.; Goddard, W. A. J. Phys. Chem. B 2010, 114, 8191-8198
21. Lin, S. T.; Blanco, M.; Goddard, W. A. J. Chem. Phys. 2003, 119, 11792-11805
22. Henchman, R. H. J. Chem. Phys. 2007, 126, 064504
23. Wang, L.; Abel, R.; Friesner, R. A.; Berne, B. J. J. Chem. Theory Comput. 2009, 5, 1462-1473
24. Huang, S.-N.; Pascal, T. A.; Goddard, W. A.; Maiti, P. K.; Lin, S.-T. J. Chem. Theory Comput. 2011, 7, 1893-1901
25. Pascal, T. A.; Lin, S. T.; Goddard, W. A., III. Phys. Chem. Chem. Phys. 2011, 13, 169-181
26. Li, Y. Y.; Lin, S. T.; Goddard, W. A. J. Am. Chem. Soc. 2004, 126, 1872-1885
27. Pascal, T. A.; Goddard, W. A.; Jung, Y. Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 11794-11798
28. Kumar, H.; Mukherjee, B.; Lin, S.-T.; Dasgupta, C.; Sood, A. K.; Maiti, P. K. J. Chem. Phys. 2011, 134, 124105-124108
29. Spanu, L.; Donadio, D.; Hohl, D.; Schwegler, E.; Galli, G. Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6843-6846
30. Zhang, C.; Spanu, L.; Galli, G. J. Phys. Chem. B 2011, 115, 14190-14195
31. Teweldeberhan, A. M.; Bonev, S. A. Phys. Rev. B 2011, 83, 134120
32. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press; Oxford University Press: Oxford [England]; New York, 1987.
33. Eyring, H.; Ree, T. Proc. Natl. Acad. Sci. U.S.A. 1961, 47, 526-537
34. Carnahan, N. F.; Starling, K. E. J. Chem. Phys. 1970, 53, 600-603
35. Lin, S. T.; Jang, S. S.; Cagin, T.; Goddard, W. A. J. Phys. Chem. B 2004, 108, 10041-10052
36. Pascal, T. A.; Lin, S.-T.; Goddard, W.; Jung, Y. J. Phys. Chem. Lett. 2012, 3, 294-298
37. Pascal, T. A.; He, Y.; Jiang, S.; Goddard, W. A. J. Phys. Chem. Lett. 2011, 2, 1757-1760
38. Mansoori, G. A.; Carnahan, N. F.; Starling, K. E.; Leland, J. T. W. J. Chem. Phys. 1971, 54, 1523-1525
39. Alder, B. J. J. Chem. Phys. 1964, 40, 2724-2730
40. Meroni, A.; Pimpinelli, A.; Reatto, L. J. Chem. Phys. 1987, 87, 3644-3646
41. Lai, P.-K.; Hsieh, C.-M.; Lin, S.-T. Phys. Chem. Chem. Phys. 2012, 14, 15206
42. Jorgensen, W. L.; Tiradorives, J. J. Am. Chem. Soc. 1988, 110, 1657-1666
43. Kaminski, G. A.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L. J. Phys. Chem. B 2001, 105, 6474-6487
44. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
45. Wu, Y.; Tepper, H. L.; Voth, G. A. J. Chem. Phys. 2006, 124, 024503-024512
46. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
47. Abascal, J.; Vega, C. J. Chem. Phys. 2005, 123, 234505
48. Plimpton, S. J. Comput. Phys. 1995, 117, 1-19
49. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341
50. Shinoda, W.; Shiga, M.; Mikami, M. Phys. Rev. B 2004, 69, 134103
51. Martyna, G. J.; Tobias, D. J.; Klein, M. L. J. Chem. Phys. 1994, 101, 4177-4189
52. Parrinello, M.; Rahman, A. J. Appl. Phys. 1981, 52, 7182-7190
53. Tuckerman, M. E.; Alejandre, J.; Lopez-Rendon, R.; Jochim, A. L.; Martyna, G. J. J. Phys. A: Math Gen. 2006, 39, 5629-5651
54. Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles; Taylor & Francis: New York, 1989.
55. Plimpton, S. J.; Pollock, R.; Stevens, M. Particle-Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulations. Proceedings of the Eighth SIAM Conference on Parallel Processing in Scientific Computing; Society for Industrial and Applied Mathematics: Philadelphia, PA, 1997.
56. Kirkwood, J. G. J. Chem. Phys. 1935, 3, 300-313
57. Zwanzig, R. J. Chem. Phys. 1954, 22, 1420-1426
58. Widom, B. J. Chem. Phys. 1963, 39, 2808-2812
59. Caleman, C.; van Maaren, P. J.; Hong, M.; Hub, J. S.; Costa, L. T.; van der Spoel, D. J. Chem. Theory Comput. 2011, 8, 61-74
60. Zhong, Y.; Warren, G. L.; Patel, S. J. Comput. Chem. 2008, 29, 1142-1152
61. Noskov, S. Y.; Lamoureux, G.; Roux, B. J. Phys. Chem. B 2005, 109, 6705-6713
62. Zhong, Y.; Patel, S. J. Phys. Chem. B 2010, 114, 11076-11092
63. Li, Z.; Scheraga, H. A. Chem. Phys. Lett. 1989, 154, 516-520
64. Dixit, S.; Soper, A. K.; Finney, J. L.; Crain, J. Europhys. Lett. 2002, 59, 377-383
65. Dougan, L.; Bates, S. P.; Hargreaves, R.; Fox, J. P.; Crain, J.; Finney, J. L.; Reat, V.; Soper, A. K. J. Chem. Phys. 2004, 121, 6456-6462
66. Laage, D.; Hynes, J. T. Science 2006, 311, 832-835
67. NIST Chemistry WebBook: NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD, 2000; http://webbook.nist.gov/chemistry/.
68. Derlacki, Z. J.; Easteal, A. J.; Edge, A. V. J.; Woolf, L. A.; Roksandic, Z. J. Phys. Chem. 1985, 89, 5318-5322
69. Goodwin, R. D. J. Phys. Chem. Ref. Data 1987, 16, 799-892
70. Simonson, J. M.; Bradley, D. J.; Busey, R. H. J. Chem. Thermodyn. 1987, 19, 479-492