Molecular dynamics study of ion transfer and distribution at the interface of water and 1,2-dichlorethane

Journal of Physical Chemistry C

Volumn 112, Issue 3, 2008, Pages 647-649

  Wickt, Collin D ^a   Dang, Liem X ^b  

^a Louisiana Tech University   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY PROFILE; ION TRANSFER;

AROMATIC COMPOUNDS; CESIUM; FREE ENERGY; ION EXCHANGE; WATER;

MOLECULAR DYNAMICS;

EID: 38849084507     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp076608c     Document Type: Article

References (28)

1. Biophysics of Water; Franks, Mathias, S., Eds.; Wiley-Interscience: New York, 1982.
2. McLaughlin, S. Annu. Rev. Biophys. Biophys. Chem. 1989, 18, 113-136.
3. Honig, B. H.; Hubbell, W. L.; Flewelling, R. F. Annu. Rev. Biophys. Biophys. Chem. 1986, 15, 163-193.
4. Walker, D. S.; Brown, M.; McFearin, C. L.; Richmond, G. L. J. Phys. Chem. B 2004, 108, 2111-2114.
5. Walker, D. S.; Moore, F. G.; Richmond, G. L. J. Phys. Chem. C. 2007, 111, 6103-6112.
6. Benjamin, I. Science 1993, 261, 1558-1560.
7. Benjamin, I. J. Chem. Phys. 1992, 97, 1432-1445.
8. Schweighofer, K. J.; Benjamin, I. J. Phys. Chem. 1995, 99, 9974-9985.
9. Bylaska, E. J.; de Jong, W. A.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Aprà, E.; Windus, T. L.; Hirata, S.; Hackler, M. T.; et al. NWChem version 5.0, 2006.
10. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J. L.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260-283.
11. Applequist, J.; Carl, J. R.; Fung, K. K. J. Am. Chem. Soc. 1972, 94, 2952-&.
12. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
13. Jorgensen, W. L.; Binning, R. C.; Bigot, B. J. Am. Chem. Soc. 1981, 103, 4393-4399.
14. Dang, L. X.; Chang, T. M. J. Chem. Phys. 1997, 106, 8149-8159.
15. Dang, L. X. J. Phys. Chem. B 2002, 106, 10388-10394.
16. Smith, D. E.; Dang, L. X. J. Chem. Phys. 1994, 101, 7873-7881.
17. Chang, T. M.; Dang, L. X. J. Chem. Phys. 1996, 104, 6772-6783.
18. Berendsen, H. J. C.; Postma, J. P. M.; Vangunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690.
19. Matsumoto, M.; Kataoka, Y. J. Chem. Phys. 1988, 88, 3233-3245.
20. Mucha, M.; Frigato, T.; Levering, L. M.; Allen, H. C.; Tobias, D. J.; Dang, L. X.; Jungwirth, P. J. Phys. Chem. B 2005, 109, 7617-7623.
21. Marcus, Y. Ion Solvation; John Wiley and Sons Ltd.: New York, 1985.
22. Wick, C. D.; Dang, L. X. J. Phys. Chem. B 2006, 110, 6824-6831.
23. Wick, C. D.; Dang, L. X.; Jungwirth, P. J. Chem. Phys. 2006, 125.
24. Wilson, M. A.; Pohorille, A.; Pratt, L. R. J. Chem. Phys. 1988, 88, 3281-3285.
25. Dang, L. X.; Chang, T. M. J. Phys. Chem. B 2002, 106, 235-238.
26. Handbook of Chemistry and Physics, 87th ed.; CRC Press: Cleveland, OH, 2007.
27. Yaws, C. L. Chemical Properties Handbook; McGraw-Hill: New York, 1999.
28. Tanabe, K. Spectrochim, Acta, Part A 1972, 28A, 407.