Cluster Monte Carlo and numerical mean field analysis for the water liquid-liquid phase transition

Computer Physics Communications

Volumn 180, Issue 4, 2009, Pages 497-502

  Mazza, Marco G ^a   Stokely, Kevin ^a   Strekalova, Elena G ^a   Stanley, H Eugene ^a   Franzese, Giancarlo ^b  

^a USA   (United States)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Liquid liquid phase transitions; Wolff algorithm

Indexed keywords

DYNAMICS; LIQUIDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NUMERICAL METHODS; PERCOLATION (FLUIDS); PHASE DIAGRAMS; PIPE FLOW; SOLVENTS; WATER ANALYSIS;

CELL MODELS; CLUSTER ALGORITHMS; CLUSTER MONTE CARLO; CORRELATION TIME; FLUID PHASIS; LIQUID-LIQUID PHASE TRANSITIONS; LOW-TEMPERATURE PHASE; MEAN FIELD ANALYSIS; MEAN-FIELD APPROACHES; MONTE CARLO; NUMERICAL APPROACHES; NUMERICAL MINIMIZATIONS; ORDERED WATERS; PERCOLATION TRANSITIONS; THERMODYNAMIC BEHAVIORS; WOLFF ALGORITHM;

PHASE TRANSITIONS;

EID: 61649089012     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2009.01.018     Document Type: Article

References (30)

1. In: Franzese G., and Rubi M. (Eds). Aspects of Physical Biology: Biological Water, Protein Solutions, Transport and Replication. Lecture Notes in Physics vol. 752 (2008), Springer, Berlin
2. Debenedetti P.G. J. Phys.: Condens. Matter 15 (2003) R1669
3. Debenedetti P.G., and Stanley H.E. The physics of supercooled and glassy water. Physics Today 56 6 (2003) 40
4. Franzese G., Stokely K., Chu X.-Q., Kumar P., Mazza M.G., Chen S.-H., and Stanley H.E. J. Phys.: Condens. Matter 20 (2008) 494210
5. Angell C.A. Science 319 (2008) 582
6. Stanley H.E., Kumar P., Franzese G., Xu L.M., Yan Z.Y., Mazza M.G., Chen S.-H., Mallamace F., and Buldyrev S.V. Liquid polyamorphism: Some unsolved puzzles of water in bulk, nanoconfined, and biological environments. In: Tokuyama M., Oppenheim I., and Nishiyama H. (Eds). Complex Systems. AIP Conference Proceedings 982 (2008) 251
7. Stanley H.E., Buldyrev S.V., Franzese G., Giovambattista N., and Starr F.W. Phil. Trans. Royal Soc. 363 (2005) 509
8. Kumar P., Franzese G., Buldyrev S.V., and Stanley H.E. Phys. Rev. E 73 (2006) 041505
9. Kumar P., Franzese G., and Stanley H.E. Phys. Rev. Lett. 100 (2008) 105701
10. Wolff U. Phys. Rev. Lett. 62 (1989) 361
11. Franzese G., and Stanley H.E. J. Phys.: Condens. Matter 14 (2002) 2201
12. Franzese G., and Stanley H.E. Physica A 314 (2002) 508
13. Stokely K., Mazza M.G., Stanley H.E., and Franzese G. Effect of hydrogen bond cooperativity on the behavior of water (2008). arXiv:0805.3468v1
14. Franzese G., and Stanley H.E. J. Phys.: Condens. Matter 19 (2007) 205126
15. Kumar P., Franzese G., and Stanley H.E. J. Phys.: Condens. Matter 20 (2008) 244114
16. Franzese G., Marqués M.I., and Stanley H.E. Phys. Rev. E 67 (2003) 011103
17. Marqués M.I. Phys. Rev. E 76 (2007) 021503
18. Ricci M.A., and Bruni F. A. Giuliani Similarities between confined and supercooled water. Faraday Discuss. 141 (2009) 347
19. Chaplin M. Water's hydrogen bond strength (2007). cond-mat/0706.1355
20. The model does not differentiate "donor" molecule and "acceptor" molecule in the hydrogen bond definition. This simplification increases the number of possible bonded configurations, hence increases the entropy associated to the local tetrahedral configurations. A simple modification of the model could explicitly take into account this feature, however the comparison of the results from the present version of the model with experiments and simulations from more detailed models shows good qualitative agreement
21. Cataudella V., Franzese G., Nicodemi M., Scala A., and Coniglio A. Phys. Rev. E 54 (1996) 175
22. Franzese G. J. Phys. A 29 (1996) 7367
23. Coniglio A., and Peruggi F. J. Phys. A 15 (1982) 1873
24. The results of [18,19] guarantee that the cluster algorithm described here satisfies the detailed balance and is ergodic. Therefore, it is a valid Monte Carlo dynamics
25. Mazza M.G., Stokely K., Stanley H.E., and Franzese G. Anomalous specific heat of supercooled water (2008). cond-mat/0807.4267
26. Mazza M.G., et al. Phys. Rev. Lett. 96 (2006) 057803
27. Giovambattista N., et al. J. Phys. Chem. B 108 (2004) 6655
28. Mazza M.G., et al. Phys. Rev. E 76 (2007) 031203
29. de Oliveira A.B., Netz P.A., and Barbosa M.C. Eur. Phys. J. B 64 (2008) 481
30. Oleinikova A., and Brovchenko I. J. Phys.: Condens. Matter 18 (2006) S2247