Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures

Journal of Physical Chemistry B

Volumn 110, Issue 21, 2006, Pages 10519-10525

  Sun, Li ^a   Siepmann, J Ilja ^a   Schure, Mark R ^b  

^a UNIVERSITY OF MINNESOTA   (United States)

^b ROHM AND HAAS COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; HYDROPHOBICITY; LIQUIDS; METHANOL; PHASE EQUILIBRIA;

METHYLENE SEGMENTS; N-OCTADECANE; SOLVATION STRUCTURES;

ORGANIC COMPOUNDS;

EID: 33745471151     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0602631     Document Type: Article

References (44)

1. Tolls, J.; van Dijk, J.; Verbruggen, E. J. M.; Hermens, J, L. M.; Loeprecht, B.; Schüürmann, G. J. Phys. Chem. A. 2002, 106, 2760.
2. Wallqvist, A.; Covell, D. G. J. Phys. Chem. 1995, 99, 13118.
3. Wallqvist, A.; Covell, D. G. Biophys. J. 1996, 71, 600.
4. Mountain, R. D.; Thirumalai, D. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 8436.
5. Mountain, R. D.; Thirumalai, D. J. Am. Chem. Soc. 2003, 125, 1950.
6. Huang, D. M.; Chandler, D. J. Phys. Chem. B 2002, 106, 2047.
7. Nozaki, Y.; Tanford, C. J. Biol. Chem. 1963, 238, 4074.
8. Przybyciel, M.; Majors, R. E. LCGC North Am. 2002, 20, 516.
9. Walter, T. H.; Iraneta, P.; Capparella, M. J. Chromatogr. A 2005, 1075, 177.
10. Scherer, J. R.; Snyder, R. G. J. Chem. Phys. 1980, 72, 5798.
11. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638.
12. Zhuravlev, N. D.; Martin, M. G.; Siepmann, J. I. Fluid Phase Equilib. 2002, 202, 307.
13. Cramer, C. J.; Truhlar, D. G. Science 1992, 256, 213.
14. Gallicchio, E.; Kubo, M. M.; Levy, R. M. J. Phys. Chem. B 2000, 104, 6271.
15. Lum, K.; Chandler, D.; Weeks, J. D. J. Phys. Chem. B 1999, 103, 4570.
16. McDonald, I. R. Mol. Phys. 1972, 23, 41.
17. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21, 1087.
18. Barker, J. A.; Watts, R. O. Chem. Phys. Lett. 1969, 3, 144.
19. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508.
20. Wick, C. D.; Siepmann, J. I. Macromolecules 2000, 33, 7207.
21. MCCCS program; http://www.chem.umn.edu/groups/siepmann/ software.html.
22. MCCCS-Towhee program; http://towhee.sourceforge.net.
23. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
24. Chen, B.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2001, 105, 3093.
25. TraPPE force field; http://www.chem.umn.edu/groups/siepmann/ trappe/intro.php.
26. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
27. Maitland, G. C.; Rigby, M.; Smith, E. B.; Wakeham, W. A. Intermolecular Forces: Their Origin and Determination; Oxford University Press: Oxford, U.K., 1987.
28. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, U.K., 1987.
29. Chen, B.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 5370.
30. Siepmann, J. I.; Karaborni, S.; Smit, B. Nature (London) 1993, 365, 330.
31. Wang, S.; Stubbs, J. M.; Siepmann, J. I.; Sandler, S. I. J. Phys. Chem. A 2005, 109, 11285.
32. Lee; D.; Richards, F. M. J. Mol. Biol. 1971, 55, 379.
33. Goldstein, H. Classical Mechanics; Addison-Wesley: Reading, MA, 1950.
34. Pratt, L. R.; Chandler, D. J. Chem. Phys. 1977, 67, 3683.
35. Jorgensen, W. L.; Buckner, J. K.; Boudon, S.; Tirado-Rives, J. J. Chem. Phys. 1988, 89, 3742.
36. Tobias, D. J.; Brooks, C. L., III J. Chem. Phys. 1990, 92, 2582.
37. van Belle, D.; Wodak, S. J. J. Am. Chem. Soc. 1993, 115, 647.
38. Smith, D. E.; Haymet, A. D. J. J. Chem. Phys. 1993, 98, 6445.
39. Skipper, N. T. Phys. Lett. 1993, 207, 424.
40. Dang, L. X. J. Chem. Phys. 1994, 100, 9032.
41. Stillinger, F. H. Science 1980, 209, 451.
42. Luzar, A.; Chandler, D. Phys. Rev. Lett. 1996, 76, 928.
43. Stubbs, J. M.; Siepmann, J. I. J. Phys. Chem. 2002, 106, 3968.
44. Chen, B.; Siepmann, J. I. J. Phys. Chem. B 2006, 110, 3555.