Balancing local order and long-ranged interactions in the molecular theory of liquid water

Journal of Chemical Physics

Volumn 127, Issue 14, 2007, Pages

  Shah, J K ^a   Asthagiri, D ^b   Pratt, L R ^c   Paulaitis, M E ^a  

^a Ohio State University   (United States)

^b Johns Hopkins University   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTER SIMULATION; NUMERICAL ANALYSIS; PROBLEM SOLVING; STATISTICAL METHODS; THERMODYNAMIC PROPERTIES;

GAUSSIAN APPROXIMATIONS; INTERMOLECULAR INTERACTIONS; MOLAR ENTROPY; MOLECULAR THEORY OF LIQUID WATER;

MOLECULAR DYNAMICS;

EID: 35248895893     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2766940     Document Type: Article

References (37)

1. T. B. Peery and G. T. Evans, J. Chem. Phys. 118, 2286 (2003).
2. H. C. Andersen, J. Chem. Phys. 59, 4714 (1973).
3. H. C. Andersen, J. Chem. Phys. 61, 4985 (1974).
4. L. W. Dahl and H. C. Andersen, J. Chem. Phys. 78, 1980 (1983).
5. G. Aranovich, P. Donohue, and M. Donohue, J. Chem. Phys. 111, 2050 (1999).
6. I. G. Economou and M. D. Donohue, AIChE J. 37, 1875 (1991).
7. P. D. Fleming and J. H. Gibbs, J. Stat. Phys. 10, 157 (1974).
8. P. D. Fleming and J. H. Gibbs, J. Stat. Phys. 10, 351 (1974).
9. F. H. Stillinger, Adv. Chem. Phys. 31, 1 (1975).
10. T. L. Beck, M. E. Paulaitis, and L. R. Pratt, The Potential Distribution Theorem and Models of Molecular Solutions (Cambridge University Press, Cambridge, 2006).
11. D. Asthagiri, H. S. Ashbaugh, A. Piryatinski, M. E. Paulaitis, and L. R. Pratt, J. Am. Chem. Soc. 129, 10133 (2007).
12. H. S. Ashbaugh and L. R. Pratt, Rev. Mod. Phys. 78, 159 (2006).
13. L. R. Pratt and D. Asthagiri, in Free Energy Calculations: Theory and Applications in Chemistry and Biology (Springer-Verlag, Berlin, 2007), Chap., pp. 323-351.
14. M. E. Paulaitis and L. R. Pratt, Adv. Protein Chem. 62, 283 (2002).
15. D. Asthagiri, L. R. Pratt, M. E. Paulaitis, and S. B. Rempe, J. Am. Chem. Soc. 126, 1285 (2004).
16. D. Asthagiri, L. R. Pratt, and H. S. Ashbaugh, J. Chem. Phys. 119, 2702 (2003).
17. D. Asthagiri and L. R. Pratt, Chem. Phys. Lett. 371, 613 (2003).
18. D. Asthagiri, L. R. Pratt, J. D. Kress, and M. A. Gomez, Chem. Phys. Lett. 380, 530 (2003).
19. S. B. Rempe, D. Asthagiri, and L. R. Pratt, Phys. Chem. Chem. Phys. 6, 1966 (2004).
20. S. B. Rempe and L. R. Pratt, Fluid Phase Equilib. 183-184, 121 (2001).
21. S. B. Rempe, L. R. Pratt, G. Hummer, J. D. Kress, R. L. Martin, and A. Redondo, J. Am. Chem. Soc. 122, 966 (2000).
22. L. R. Pratt and S. B. Rempe, AIP Conf. Proc. 492, 172 (1999).
23. R. L. Martin, P. J. Hay, and L. R. Pratt, J. Phys. Chem. A 102, 3565 (1998).
24. L. R. Pratt and R. A. Laviolette, Mol. Phys. 94, 909 (1998).
25. A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971).
26. F. H. Stillinger, Science 209, 451 (1980).
27. A. Paliwal, D. Asthagiri, L. R. Pratt, H. S. Ashbaugh, and M. E. Paulaitis, J. Chem. Phys. 124, 224502 (2006).
28. A. Paliwal, Ph.D. thesis, Johns Hopkins University, 2005.
29. G. Andaloro and R. M. Sperandeo-Mineo, Eur. J. Phys. 11, 275 (1990).
30. A. D. J. Haymet, K. A. T. Silverstein, and K. A. Dill, Faraday Discuss. 103, 117 (1996).
31. K. A. T. Silverstein, A. D. J. Haymet, and K. A. Dill, J. Am. Chem. Soc. 120, 3166 (1998).
32. D. Paschek, J. Chem. Phys. 120, 6674 (2004).
33. D. Asthagiri, L. R. Pratt, and J. D. Kress, Phys. Rev. E 68, 041505 (2003).
34. L. R. Pratt, Annu. Rev. Phys. Chem. 53, 409 (2002).
35. P. M. Petrone and A. E. García, J. Mol. Biol. 338, 419 (2004).
36. G. Hummer, S. Garde, A. E. García, A. Pohorille, and L. R. Pratt, Proc. Natl. Acad. Sci. U.S.A. 93, 8951 (1996).
37. J. S. Rowlinson and F. L. Swinton, Liquids and Liquid Mixtures (Butterworths, New York, 1982).