Aqueous solvation of methane from first principles

Journal of Physical Chemistry B

Volumn 116, Issue 15, 2012, Pages 4552-4560

  Rossato, Lorenzo ^a,b   Rossetto, Francesco ^a,b   Silvestrelli, Pier Luigi ^a,b  

^a UNIVERSITY OF PADOVA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; HYDROGEN BONDS; HYDROPHOBICITY; METHANOL; MOLECULAR DYNAMICS; MOLECULES; SOLVATION;

2-FACTORS; AQUEOUS SOLVATION; CLASSICAL MOLECULAR DYNAMICS; EXCHANGE RATES; EXCLUDED VOLUME; FIRST-PRINCIPLES; FIRST-PRINCIPLES SIMULATIONS; HYDROPHOBIC GROUPS; HYDROPHOBIC SOLUTES; METHANE MOLECULES; POLARIZATION EFFECT; SLOWING-DOWN EFFECTS; SOLVATION PROCESS; SOLVENT MOLECULES; TARGET TEMPERATURE; WANNIER FUNCTIONS; WATER MOLECULE;

METHANE;

EID: 84859968480     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp300774z     Document Type: Article

References (88)

1. Chandler, D. Nature 2005, 437, 640-647
2. Pal, S. K.; Zewail, A. H Chem. Rev. 2004, 104, 2099-2124
3. Rezus, Y. L. A.; Bakker, H. J. Phys. Rev. Lett. 2007, 99, 148301
4. Laaksonen, A.; Stilbs, P. Mol. Phys. 1991, 74, 747-764
5. Chandler, D. Nature 2002, 417, 491
6. Chau, P. L.; Mancera, R. L. Mol. Phys. 1999, 96, 109-122
7. Lambeth, B. P.; Junghans, C.; Kremer, K; Clementi, C.; Delle Site, L. J. Chem. Phys. 2010, 133, 221101
8. Frank, H. S.; Evans, M. W. J. Chem. Phys. 1945, 13, 507-532
9. Franks, F.; Ives, D. J. Rev. Chem. Soc. 1966, 20, 1-44
10. Ludwig, R. Chem. Phys. 1995, 195, 329-337
11. Lamanna, R.; Cannistraro, S. Chem. Phys. 1996, 213, 95-110
12. Rossky, P. J.; Karplus, M. J. Am. Chem. Soc. 1979, 101, 1913-1937
13. Zichi, A. D.; Rossky, P. J. J. Chem. Phys. 1986, 84, 2814-2822
14. Turner, J.; Soper, A. K. J. Chem. Phys. 1994, 101, 6116-6125
15. Sidhu, K. S.; Godfellow, J. M.; Turner, J. Z. J. Chem. Phys. 1999, 110, 7943-7950
16. Fidler, J.; Rodger, P. M. J. Phys. Chem. B 1999, 103, 7695-7703
17. Laage, D.; Stirnemann, G.; Hynes, J. T. J. Phys. Chem. B 2009, 113, 2428-2435
18. Laage, D. J. Phys. Chem. B 2009, 113, 2684-2687
19. Laage, D.; Hynes, J. T. Science 2006, 311, 832-835
20. Sciortino, F.; Geiger, A.; Stanley, H. E. Nature 1991, 354, 218-221
21. Gallagher, K. R.; Sharp, K. A. J. Am. Chem. Soc. 2003, 125, 9853-9860
22. Qvist, J.; Halle, B. J. Am. Chem. Soc. 2008, 130, 10345-10353
23. Yoshida, K.; Ibuki, K.; Ueno, M. J. Chem. Phys. 1998, 108, 1360-1367
24. Haselmaier, R.; Holz, M.; Marbach, W.; Weingartner, H. J. Phys. Chem. 1995, 99, 2243-2246
25. Shimizu, A.; Fumino, K.; Yukiyasu, K.; Taniguchi, Y. J. Mol. Liq. 2000, 85, 269-278
26. Okuchi, S.; Moto, T.; Ishihara, Y.; Numajiri, H.; Uedaira, H. J. Chem. Soc., Faraday Trans. 1996, 92, 1853-1857
27. Ishihara, Y.; Okouchi, S.; Uedaira, H. J. Chem. Soc., Faraday Trans. 1997, 93, 3337-3342
28. Kaatze, U.; Gerke, H.; Pottel, R. J. Phys. Chem. 1986, 90, 5464-5469
29. Wachter, W.; Buchner, R.; Hefter, G. J. Phys. Chem. B 2006, 110, 5147-5154
30. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Science 2003, 301, 1698-1702
31. Stirnemann, G.; Hynes, J. T.; Laage, D. J. Phys. Chem. B 2010, 114, 3052-3059
32. Bakulin, A. A.; Liang, C.; la Cour Jansen, T.; Wiersma, D. A.; Bakker, H. J.; Pshenichnikov, M. S. Acc. Chem. Res. 2009, 113, 1229-1238
33. Bakulin, A. A.; Pshenichnikov, M. S.; Bakker, H. J.; Petersen, C. J. Phys. Chem. A 2011, 115, 1821-1829
34. Silvestrelli, P. L. J. Phys. Chem. B 2009, 113, 10728-10731
35. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142-1152
36. Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308-3311
37. Silvestrelli, P. L.; Parrinello, M. J. Chem. Phys. 1999, 111, 3572-3580
38. Grossman, J. C.; Schwegler, E.; Draeger, E. W.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 120, 300-311
39. Schwegler, E.; Grossman, J. C.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 121, 5400-5409
40. VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. J. Chem. Phys. 2005, 122, 014515
41. Sit, P. H.-L.; Marzari, N. J. Chem. Phys. 2005, 122, 204510
42. Marx, D.; Sprik, M.; Parrinello, M. Chem. Phys. Lett. 1997, 273, 360-366
43. Raugei, S.; Klein, M. J. Chem. Phys. 2002, 116, 196-202
44. van Erp, T. S.; Meijer, E. J. Chem. Phys. Lett. 2001, 333, 290-296
45. van Erp, T. S.; Meijer, E. J. J. Chem. Phys. 2003, 118, 8831-8840
46. Scipioni, R.; Schmidt, D. A.; Boero, M. J. Chem. Phys. 2009, 130, 024502
47. Ikeda, T.; Terakura, K. J. Chem. Phys. 2003, 119, 6784-6788
48. Boero, M.; Terakura, K.; Tateno, M. J. Am. Chem. Soc. 2002, 124, 8949-8957
49. Boero, M.; Tateno, M.; Terakura, K.; Oshiyama, A. J. Chem. Theory Comput. 2005, 1, 925-934
50. Ferrario, M.; Haughney, M.; McDonald, I. R.; Klein, M. L. J. Chem. Phys. 1990, 93, 5156-5166
51. Mateus, M. P. S; Galamba, N.; Costa Cabral, B. J.; Coutinho, K.; Canuto, S. Chem. Phys. Lett. 2011, 506, 183-189
52. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474. We have used the code CPMD developed by J. Hutter et al., http://www.cpmd.org.
53. Bridgeman, C. H.; Buckingham, A. D.; Skipper, N. T. Chem. Phys. Lett. 1996, 253, 209-215
54. Nosé, S. Mol. Phys. 1984, 52, 255-268
55. Nosé, S. J. Chem. Phys. 1984, 81, 511-519
56. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
57. Sharma, M.; Resta, R.; Car, R. Phys. Rev. Lett. 2007, 98, 247401
58. Paesani, F. J. Phys. Chem. A 2011, 115, 6861-6871
59. Yoo, S.; Xantheas, S. S. J. Chem. Phys. 2011, 134, 121105
60. Yoo, S.; Zeng, X. C.; Xantheas, S. S. J. Chem. Phys. 2009, 130, 221102
61. 2O.
62. Woessner, D. E. J. Magn. Reson. 1980, 39, 297-308
63. Carlström, G.; Halle, B. Langmuir 1988, 4, 1346-1352
64. Vaisman, I. I.; Brown, F. K.; Tropsha, A. J. Phys. Chem. 1994, 98, 5559-5564
65. Paschek, D. J. Chem. Phys. 2004, 120, 10605-10617
66. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006
67. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
68. Soper, A. K. J. Phys.: Condens. Matter 2007, 19, 335206
69. Okazaki, S.; Touhara, H.; Nakanishi, K. J. Chem. Phys. 1984, 81, 890-894
70. Jorgensen, W. L.; Madura, J. D. J. Am. Chem. Soc. 1983, 105, 1407-1413
71. Dec, S. F.; Bowler, K. E.; Stadterman, L. L.; Koh, C. A.; Sloan, E. D., Jr. J. Am. Chem. Soc. 2006, 128, 414-415
72. Here, Hb's are identified according to the following geometrical criterion: two molecules are H bonded when the distance between the O atom of one molecule and a H atom of the other is in the range 1.5-2.4 and the O-HO angle is in the range 120-180° (see, for instance, Molteni, C.; Parrinello, M. J. Am. Chem. Soc. 1998, 120, 2168-2171); the results are not qualitatively changed by adopting other reasonable Hb criteria.
73. Bezzabotnov, V. Y.; Cser, L.; Grosz, T.; Jancso, G.; Ostanevich, Y. M. J. Phys. Chem. 1992, 96, 976-982
74. Dixit, S.; Crain, J.; Poon, W. C. K.; Finney, J. L.; Soper, A. K. Nature 2002, 416, 829-832
75. Lazaridis, T.; Paulaitis, M. E. J. Phys. Chem. 1992, 96, 3847-3855
76. Tomlinson-Phillips, J.; Davis, J.; Ben-Amotz, D.; Spångberg, D.; Hermansson, K. J. Phys. Chem. A 2011, 115, 6177-6183
77. Lee, H.-S.; Tuckerman, M. E. J. Chem. Phys. 2007, 126, 164501
78. Ramasesha, K.; Roberts, S. T.; Nicodemus, R. A.; Mandal, A.; Tokmakoff, A. J. Chem. Phys. 2011, 135, 054509
79. Tielrooij, K. J.; Petersen, C.; Rezus, Y. L. A.; Bakker, H. J. Chem. Phys. Lett. 2009, 471, 71-74
80. Rosenfeld, D. E.; Schmuttenmaer J. Phys. Chem. B 2011, 115, 1021-1031
81. Paesani, F.; Voth, G. A. J. Phys. Chem. B 2009, 113, 5702-5719
82. Gaffney, K. J.; Minbiao, J.; Odelius, M.; Sungnam, P.; Sun, Z. Chem. Phys. Lett. 2011, 504, 1-6
83. Skinner, J. L. Science 2010, 328, 985-986
84. Chakraborty, D.; Chandra, A. Chem. Phys. 2012, 392, 96-104
85. Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847-12865
86. Silvestrelli, P. L.; Marzari, N.; Vanderbilt, D.; Parrinello, M. Solid State Commun. 1998, 107, 7-11
87. Goodnough, J. A.; Goodrich, L.; Farrar, T. C. J. Phys. Chem. A 2007, 111, 6146-6150
88. Bergman, D. L. Chem. Phys. 2000, 253, 267-282