Functional Group Contributions to Partial Molar Compressibilities of Alcohols in Water

Journal of Physical Chemistry B

Volumn 104, Issue 17, 2000, Pages 4210-4217

  Lockwood, Daren M ^a   Rossky, Peter J ^a   Levy, Ronald M ^b  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034604175     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp994197x     Document Type: Article

References (35)

1. Chalikian, T. V.; Totrov, M.; Abagyan, R.; Breslauer, K. J. J. Mol. Biol. 1996, 260, 588.
2. Chalikian, T. V.; Breslauer, K. J. Proc. Natl. Acad. Sci. U.S.A. 1996, 93, 1012.
3. Kharakoz, D. P.; Sarvazyan, A. P. Bioploymers 1993, 33, 11.
4. Chalikian, T. V.; Sarvazyan, A. P.; Breslauer, K. J. Biophys. Chem. 1994, 51, 89.
5. Iqbal, M.; Verral, R. E. Can. J. Chem. 1989, 67, 729.
6. Matubayasi, N.; Levy, R. M. J. Phys. Chem. 1996, 100, 2681.
7. Iqbal, M.; Verral, R. E. J. Phys. Chem. 1987, 91, 967.
8. Kharakoz, D. P. J. Phys. Chem. 1991, 95 (5), 5634.
9. Chalikian, T. V.; Sarvazyan, A. P.; Funck, T.; Breslauer, K. J. Biopolymers 1994, 34, 541.
10. Chalikian, T. V. J. Phys. Chem. B 1998, 102, 6921.
11. Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. J. Solution Chem. 1981, 10, 563.
12. Frank, H. S.; Evans, M. W. J. Chem. Phys. 1945, 13 , 507.
13. Rossky, P. J.; Karplus, M. J. Am. Chem. Soc. 1979, 101 (1), 1913 and references therein.
14. Kitchen, D. B.; Reed, L. H.; Levy, R. M. Biochemistry 1992, 31, 10083.
15. Payne, V. A.; Matubayasi, N.; Murphy, L. R.; Levy, R. M. J. Phys. Chem. B 1997, 101, 2054.
16. Lockwood, D. M.; Rossky, P. J. J. Phys. Chem. B 1999, 103, 1982.
17. Water Science Reviews I; Franks, F., Ed.; Cambridge University Press: New York, 1985 and references therein.
18. Ben-Naim, A. Solvation Thermodynamics; Plenum Press: New York, 1987.
19. Hansen, J. P.; McDonald, I. R. Theory of Simple Liquids; Academic Press: New York, 1986.
20. Numerical Recipes; Press, W. H., Teukolsky, S. A., Vetterling, W. T., Flannerey, B. P., Eds.; Cambridge University Press: New York, 1992.
21. Kincaid, D.; Cheney, W. Numerical Analysis; Brooks/Cole Publishing Company: Pacific Grove, CA, 1991.
22. Gallicchio, E.; Berne, B. J. J. Chem. Phys. 1996, 105, 7064.
23. Sivia, D. S. Data Analysis: A Bayesian Tutorial; Oxford University Press: New York, 1996.
24. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
25. Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276.
26. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
27. Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces: Pullman, G., Ed.; Reidel: Dordrecht, Holland, 1981.
28. Andersen, H. C. J. Comput. Phys. 1983, 52, 24.
29. Fine, R. A.; Millero, F. J. J. Chem. Phys. 1973, 59, 5529.
30. Gibson, R. E.; Loeffler, O. H. J. Am. Chem. Soc. 1941, 63 (3), 898.
31. Mehrotra, P. K.; Beveridge, D. L. J. Am. Chem. Soc. 1980, 102 (2), 4287. Methanol-water oxygen partial distribution functions used in this work are equivalent to "1°" distribution functions described by Mehrotra and Beveridge, but not all of the partial distribution functions in this work are equivalent to such "1°" distribution functions.
32. Ashbaugh, H. S.; Paulaitis, M. E. J. Phys. Chem. 1996, 100, 1900.
33. Ref 30 contains experimental compressibilities for water. An equation for conversion into excess compressibilities is given in ref 16.
34. Cabani, S.; Conti G.; Matteoli, E. J. Solution Chem. 1979, 8, 11. Equation 13 can be used to convert partial molar compressibilities into excess compressibilities. Whereas the experimental data only spans the range of temperatures from 10°C to 40°C. data for methylene contributions to amino acids (see ref 8) strongly suggests that a linear extrapolation based on the data at 25° and 40° to higher temperatures will give good estimates of the compressibilities at higher temperatures.
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