Spectral characterization of hydrogen bond network dynamics in water

Journal of Chemical Physics

Volumn 125, Issue 7, 2006, Pages

  Mudi, Anirban ^a   Chakravarty, Charusita ^a   Milotti, Edoardo ^b  

^a INDIAN INSTITUTE OF TECHNOLOGY DELHI   (India)

^b UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

PARAMETRIC FITTING; POWER SPECTRA; SPECTRAL CHARACTERIZATION;

COMPUTATIONAL METHODS; FLUID DYNAMICS; FREQUENCIES; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; COMPOSITION; MOLECULAR DYNAMICS; SPECTRUM ANALYSIS;

HYDROGEN BONDS;

HYDROGEN BOND NETWORK DYNAMICS; POWER SPECTRUM; SPECTRAL CHARACTERIZATION; TAGGED POTENTIAL ENERGY;

EID: 33747761018     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2221684     Document Type: Article

References (36)

1. M. C. Wang and G. E. Uhlenbeck, Rev. Mod. Phys. 17, 323 (1945).
2. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in Fortran (Cambridge University Press, Cambridge, 1990).
3. A. Mudi, C. Chakravarty, and R. Ramamswamy, Chem. Phys. Lett. 376, 683 (2003).
4. A. Mudi and C. Chakravarty, Mol. Phys. 102, 681 (2004).
5. A. Mudi and C. Chakravarty, J. Phys. Chem. B 108, 19607 (2004);
6. A. Mudi and C. Chakravarty, J. Phys. Chem. B 110, 4502 (2006).
7. A. Mudi, C. Chakravarty, and R. Ramaswamy, J. Chem. Phys. 122, 104507 (2005);
8. A. Mudi, C. Chakravarty, and R. Ramaswamy, J. Chem. Phys. 124, 069902 (2006).
9. A. Mudi and C. Chakravarty, J. Phys. Chem. B 110, 8422 (2006).
10. R. Sharma, A. Mudi, and C. Chakravarty, J. Chem. Phys. 125, 044705 (2006).
11. S. R. Elliot, Physics of Amorphous Materials (Longman Scientific and Technical, Essex, 1990).
12. M. Sasai, I. Ohmine, and R. Ramaswamy, J. Chem. Phys. 96, 3045 (1992).
13. B. Mandelbrot, Multifractals and 1/f Noise: Wild Self-Affinity in Physics (1963-1976) (Springer-Verlag, New York, 1999).
14. E. Milotti, 1/f noise: a pedagogical review, (http://www.arXiv.org/ physics/0204033)
15. E. Milotti, Model-Based Fit Procedure for Power-Law-Like Spectra, J. Comput. Phys. (to be published); e-print physics/0510011.
16. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
17. S. Harrington, P. H. Poole, F. Sciortino, and H. E. Stanley, J. Chem. Phys. 107, 7443 (1997).
18. F. W. Starr, F. Sciortino, and H. E. Stanley, Phys. Rev. E 60, 6757 (1999).
19. B. W. Arbuckle and P. Clancy, J. Chem. Phys. 116, 5090 (2002); Note that the TMD for SPC/E water is found to be 260 K in this work; however, there are significant computational differences between this study and Refs. 7 and 8.
20. P. A. Netz, F. W. Starr, M. C. Barbosa, and H. E. Stanley, Physica A 315, 470 (2002).
21. P. A. Netz, F. W. Starr, H. E. Stanley, and M. C. Barbosa, J. Chem. Phys. 115, 344 (2001).
22. A. Scala, F. W. Starr, E. La Nave, F. Sciortino, and H. E. Stanley, Nature (London) 406, 166 (2000).
23. J. R. Errington and P. G. Debenedetti, Nature (London) 409, 318 (2001).
24. J. R. Errington, P. G. Debenedetti, and S. Torquato, Phys. Rev. Lett. 89, 215503 (2002).
25. N. Giovambattista, S. V. Buldyrev, F. W. Starr, and H. E. Stanley, Phys. Rev. Lett. 90, 085506 (2003).
26. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
27. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 115, 10758 (2001).
28. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 114, 363 (2001).
29. M. Lisal, J. Kolafa, and I. Nezbeda, J. Chem. Phys. 117, 8892 (2002).
30. P. Raiteri, A. Laio, and M. Parrinello, Phys. Rev. Lett. 93, 087801 (2004).
31. S. W. Rick, J. Chem. Phys. 120, 6085 (2004).
32. A. R. Leach, Molecular Modelling: Principles and Applications (Longman, Essex, 1996).
33. M. D. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1986).
34. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, New York, 2002).
35. W. Smith and T. R. Forester, J. Mol. Graphics 14, 136 (1996).
36. W. Smith, C. W. Yong, and P. M. Rodger, Mol. Simul. 28, 385 (2002); The DLPOLY website is http://www.cse.clrc.ac.uk/msi/software/DL_POLY/