The importance of polarizability in the modeling of solubility: Quantifying the effect of solute polarizability on the solubility of small nonpolar solutes in popular models of water

Journal of Chemical Physics

Volumn 129, Issue 2, 2008, Pages

  Dyer, Peter J ^a   Docherty, Hugh ^a   Cummings, Peter T ^a,b  

^a VANDERBILT UNIVERSITY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROPHOBICITY; KRYPTON; METHANE; MOLECULAR BIOLOGY; NEON; SOLUBILITY; TERNARY SYSTEMS; XENON;

AMERICAN INSTITUTE OF PHYSICS (AIP); COMMON MODELS; LENNARD-JONES MODELS; NONPOLAR SOLUTES; PROTOTYPE MODELS; SOLUTE POLARIZABILITY; TIP4P MODEL; WATER MODELING;

MOLECULES;

EID: 47249152222     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2953324     Document Type: Article

References (31)

1. E. D. Sloan, Nature (London) 426, 353 (2003).
2. I. Lerche and E. Bagirov, Energy Exploration and Exploitation 22, 3 (2004).
3. T. Appenzeller, Science 252, 1990 (1991).
4. S. Harrison, S. Swaminathan, D. Beveridge, and R. Ditchfield, Int. J. Quantum Chem. 14, 319 (1978).
5. T. D. O'Sullivan and N. O. Smith, J. Phys. Chem. 74, 1460 (1970).
6. D. Chandler, Nature (London) 437, 640 (2005).
7. J. Errington, G. Boulougouris, I. Economou, A. Panagiotopoulos, and D. Theodorou, J. Phys. Chem. B 102, 8865 (1998).
8. J. Li, R. Car, C. Tang, and N. Wingreen, Proc. Natl. Acad. Sci. U.S.A. 104, 2626 (2007).
9. S. Dec, K. Bowler, L. Stadterman, C. Koh, and E. Sloan, J. Am. Chem. Soc. 128, 414 (2006).
10. H. J. C. Benendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
11. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
12. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
13. B. Guillot and Y. Guissani, J. Chem. Phys. 99, 8075 (1993).
14. D. Paschek, J. Chem. Phys. 120, 6674 (2004).
15. P. E. Krouskop, J. D. Madura, D. Paschek, and A. Krukau, J. Chem. Phys. 124, 016102 (2006).
16. H. Docherty, A. Galindo, C. Vega, and E. Sanz, J. Chem. Phys. 125, 074510 (2006).
17. J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005).
18. S. J. Plimpton, J. Comput. Phys. 117, 1 (1995).
19. R. W. Hockney, Computer Simulation Using Particles (McGraw-Hill, New York, 1981).
20. P. P. Ewald, Ann. Phys. 64, 253 (1921).
21. B. A. Luty, M. E. Davis, I. G. Tironi, and W. F. Vangusteren, Mol. Simul. 14, 11 (1994).
22. A. E. Ismail, G. S. Grest, and M. J. Stevens, J. Chem. Phys. 125, 014702 (2006).
23. B. Widom, J. Chem. Phys. 39, 2808 (1963).
24. H. W. Horn, W. C. Swope, J. W. Pitera, J. D. Madura, T. J. Dick, G. L. Hura, and T. Head-Gordon, J. Chem. Phys. 120, 9665 (2004).
25. A. T. Wong, G. B. Bacskay, and N. S. Hush, Mol. Phys. 74, 1037 (1991).
26. D. R. Lide, CRC Handbook of Chemistry and Physics, 88th ed. (CRC, Boca Raton, FL, 2007).
27. D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999).
28. C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006).
29. C. Avendano and A. Gil-Villegas, Mol. Phys. 104, 1475 (2006).
30. P. Demontis, S. Spanu, and G. B. Suffritti, J. Chem. Phys. 114, 7980 (2001).
31. R. F. Prini and R. Crovetto, J. Phys. Chem. Ref. Data 18, 1231 (1989).