Spatial correlations of density and structural fluctuations in liquid water: A comparative simulation study

Journal of the American Chemical Society

Volumn 133, Issue 5, 2011, Pages 1391-1398

  Sedlmeier, Felix ^a   Horinek, Dominik ^a,b   Netz, Roland R ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL SIMULATION; COMPARATIVE SIMULATION; CORRELATION FUNCTION; DENSITY CORRELATION; DENSITY CORRELATION FUNCTIONS; FORCE FIELDS; LIQUID TEMPERATURE; LIQUID WATER; LOCAL DENSITY; PARAMETRIZATIONS; QUANTITATIVE AGREEMENT; SPATIAL CORRELATIONS; STRUCTURAL FLUCTUATIONS; STRUCTURAL ORDER PARAMETER; STRUCTURAL ORDERS; STRUCTURE FACTORS; TWO-POINT CORRELATION FUNCTION;

LIQUIDS;

HYDROGEN BONDS;

HYDROGEN; WATER;

ARTICLE; CONTROLLED STUDY; CORRELATION FUNCTION; DENSITY FUNCTIONAL THEORY; DENSITY GRADIENT; FORCE; HYDROGEN BOND; LIQUID; MOLECULAR DYNAMICS; QUANTITATIVE ANALYSIS; STRUCTURE ANALYSIS; THERMODYNAMICS; WATER TEMPERATURE;

EID: 79551712630     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja1064137     Document Type: Article

References (46)

1. Franks, F. Water. A Comprehensive Treatise; Plenum: New York, 1973.
2. Angell, C., Shuppert, J., and Tucker, J. J. Phys. Chem. 1973, 77, 3092-3099
3. Kell, G. S. J. Chem. Eng. Data 1975, 20, 97-105
4. Saul, A. and Wagner, W. J. Phys. Chem. Ref. Data 1989, 18, 1537-1564
5. Speedy, R. and Angell, C. J. Chem. Phys. 1976, 65, 851-858
6. Poole, P., Sciortino, F., Essmann, U., and Stanley, H. Nature 1992, 360, 324-328
7. Speedy, R. J. Phys. Chem. 1982, 86, 982-991
8. Stanley, H. E. and Teixeira, J. J. Chem. Phys. 1980, 73, 3404-3422
9. Debenedetti, P. G. J. Phys.: Condens. Matter 2003, 15, 1669-1726
10. Mishima, O. and Stanley, H. E. Nature 1998, 396, 329-335
11. Sastry, S., Debenedetti, P. G., Sciortino, F., and Stanley, H. E. Phys. Rev. E 1996, 53, 6144-6154
12. Huang, C. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 15214-15218
13. Bosio, L., Teixeira, J., and Stanley, H. E. Phys. Rev. Lett. 1981, 46, 597-600
14. Bosio, L., Teixeira, J., and Bellissent-Funel, M.-C. Phys. Rev. A 1989, 39, 6612-6613
15. Xie, Y., Jr, K. F. L., Morales, G., Hare, D. E., and Sorensen, C. M. Phys. Rev. Lett. 1993, 71, 2050-2053
16. Clark, G., Hura, G., Teixeira, J., Soper, A., and Head-Gordon, T. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 14003-14007
17. Errington, J. R., Debenedetti, P. G., and Torquato, S. Phys. Rev. Lett. 2002, 89, 215503
18. Moore, E. B. and Molinero, V. J. Chem. Phys. 2009, 130, 244505
19. Matsumoto, M. Phys. Rev. Lett. 2009, 103 017801
20. Molinero, V. and Moore, E. J. Phys. Chem. B 2009, 113, 4008-4016
21. Soper, A. K., Teixeira, J., and Head-Gordon, T. Proc. Natl. Acad. Sci. U.S.A. 2010, 107 E44-E44
22. Chau, P. and Hardwick, A. Mol. Phys. 1998, 93, 511-518
23. Errington, J. R. and Debenedetti, P. G. Nature 2001, 409, 318-321
24. Kumar, P., Buldyrev, S., and Stanley, H. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 22130
25. Berendsen, H. J. C., Grigera, J. R., and Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
26. Abascal, J. and Vega, C. J. Chem. Phys. 2005, 123, 234505
27. Mahoney, M. and Jorgensen, W. L. J. Chem. Phys. 2000, 112, 8910
28. Baez, L. and Clancy, P. J. Chem. Phys. 1994, 101, 9837-9840
29. Pi, H. L., Aragones, J. L., Vega, C., Noya, E. G., Abascal, J. L. F., Gonzalez, M. A., and McBride, C. Mol. Phys. 2009, 107, 365-374
30. Giovambattista, N., Stanley, H. E., and Sciortino, F. Phys. Rev. E 2005, 72 031510
31. Brovchenko, I., Geiger, A., and Oleinikova, A. J. Chem. Phys. 2005, 123 044515
32. Harrington, S., Poole, P. H., Sciortino, F., and Stanley, H. E. J. Chem. Phys. 1997, 107, 7443-7450
33. Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., and Pedersen, L. J. Chem. Phys. 1995, 103, 8577-8593
34. Darden, T., York, D., and Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092
35. Lsal, M., Kolafa, J., and Nezbeda, I. J. Chem. Phys. 2002, 117, 8892-8897
36. Xu, L., Kumar, P., Buldyrev, S. V., Chen, S., Poole, P. H., Sciortino, F., and Stanley, H. E. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 16558-16562
37. Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R., and Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
38. Waser, J. and Schomaker, V. Rev. Mod. Phys. 1953, 25, 671-690
39. Hansen, J. P. and McDonald, I. R. Theory of simple liquids, 3rd ed.; Academic Press: Amsterdam, 2006.
40. Sorenson, J. M., Hura, G., Glaeser, R. M., and Head-Gordon, T. J. Chem. Phys. 2000, 113, 9149-9161
41. Motakabbir, K. A. and Berkowitz, M. L. J. Phys. Chem. 1990, 94, 8359-8362
42. Hura, G., Sorenson, J. M., Glaeser, R. M., and Head-Gordon, T. J. Chem. Phys. 2000, 113, 9140-9148
43. Wang, J., Tripathi, A. N., and Smith, V. H. J. Chem. Phys. 1994, 101, 4842-4854
44. Savitzky, A. and Golay, M. Anal. Chem. 1964, 36, 1627-1639
45. Kumar, R., Schmidt, J. R., and Skinner, J. L. J. Chem. Phys. 2007, 126, 204107
46. Weeks, J. D., Chandler, D., and Andersen, H. J. Chem. Phys. 1971, 54, 5237-5247