Short-range structural transformations in water at high pressures

Journal of Non-Crystalline Solids

Volumn 357, Issue 7, 2011, Pages 1677-1684

  Khusnutdinoff, Ramil M ^a   Mokshin, Anatolii V ^a  

^a KAZAN FEDERAL UNIVERSITY   (Russian Federation)

Author keywords

Amoeba water model; Dynamic structure factor; Hydrogen bond network; Molecular dynamics; Structural anomaly

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; ANOMALOUS BEHAVIOR; COLLECTIVE DYNAMICS; COORDINATION SHELLS; DYNAMIC STRUCTURE FACTOR; DYNAMICAL PROCESS; EQUILIBRIUM STRUCTURAL PROPERTIES; EXPERIMENTAL DATA; HIGH PRESSURE; HYDROGEN BOND NETWORKS; HYDROGEN-BOND NETWORK; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; NUMERICAL RESULTS; SHORT RANGE ORDERS; SOUND PROPAGATION; STRUCTURAL ANOMALY; STRUCTURAL TRANSFORMATION; WATER MODELS;

ACOUSTIC WAVE PROPAGATION; DYNAMICS; HYDROGEN; MOLECULAR DYNAMICS;

LIQUIDS;

EID: 79953026819     PISSN: 00223093     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnoncrysol.2011.01.030     Document Type: Article

References (62)

1. F. Franks, Water: a comprehensive treatise Vol. 1 1972 Plenum New York
2. F.H. Stillinger Science 209 1980 451
3. D. Eisenberg, and V. Kauzmann The structure and properties of water 2005 Clarendon Press Oxford
4. A.V. Mokshin, R.M. Yulmetyev, and P. Hänggi Phys. Rev. Lett. 95 2005 200601
5. A. Geiger, F.H. Stillinger, and A. Rahman J. Chem. Phys. 70 1979 4185
6. H.E. Stanley, and J. Teixeira J. Chem. Phys. 73 1980 3404
7. J.A. Barker, and R.O. Watts Chem. Phys. Lett. 3 1969 144
8. J.S. Rowlinson Trans. Faraday Soc. 47 1951 120
9. A. Rahman, and F.H. Stillinger J. Chem. Phys. 55 1971 3336
10. P.H. Poole, F. Sciortino, U. Essmann, and H.E. Stanley Nature 360 1992 324
11. B. Guillot J. Mol. Liq. 101 2002 219
12. J.D. Bernal, and R.H. Fowler J. Chem. Phys. 1 1933 515
13. L. Laasonen, F. Csajka, and M. Parrinello Chem. Phys. Lett. 194 1992 172
14. M. Bernasconi, P.L. Silvestrelli, and M. Parrinello Phys. Rev. Lett. 81 1998 1235
15. P.L. Silvestrelli, and M. Parrinello Phys. Rev. Lett. 82 1999 3308
16. E. Schwegler, G. Galli, and F. Gygi Phys. Rev. Lett. 84 2000 2429
17. M. Boero, K. Terakura, T. Ikeshoji, C.C. Liew, and M. Parrinello J. Chem. Phys. 115 2001 2219
18. I.-F.W. Kuo, Ch.J. Mundy, and M.J. McGrath J. Phys. Chem. B 108 2004 12998
19. D. Lu, F. Gygi, and G. Galli Phys. Rev. Lett. 100 2008 147601
20. Y. Katayama, T. Hattori, H. Saitoh, T. Ikeda, and K. Aoki Phys. Rev. B 81 2010 014109
21. Sh.H. Khan, G. Matei, Sh. Patil, and P.M. Hoffmann Phys. Rev. Lett. 105 2010 106101
22. S. Han, M.Y. Choi, P. Kumar, and H.E. Stanley Nat. Phys. 6 2010 685
23. P. Gallo, M. Rovere, and S.-H. Chen J. Phys. Chem. Lett. 1 2010 729
24. E. Schwegler, G. Galli, F. Gygi, and R.Q. Hood Phys. Rev. Lett. 87 2001 265501
25. E. Sanz, C. Vega, J.L.F. Abascal, and L.G. MacDowell Phys. Rev. Lett. 92 2004 255701
26. P.A. Netz, F.W. Starr, M.C. Barbosa, and H.E. Stanley Physica A 314 2002 470
27. A.K. Soper, and M.A. Ricci Phys. Rev. Lett. 84 2000 2881
28. J.R. Errington, and P.G. Debenedetti Nature 409 2001 318 (London)
29. A.M. Saitta, and F. Datchi Phys. Rev. E 67 2003 020201 (R)
30. F. Li, Q. Cui, Zh. He, T. Cui, J. Zhang, Q. Zhou, G. Zou, and Sh. Sasaki J. Chem. Phys. 123 2005 174511
31. R. Esposito, F. Saija, A.M. Saitta, and P.V. Giaquinta Phys. Rev. E 040502 2006 (R)
32. Zh. Yan, S.V. Buldyrev, P. Kumar, N. Giovambattista, P.G. Debenedetti, and H.E. Stanley Phys. Rev. E 76 2007 051201
33. W.P. Krekelberg, J. Mittal, V. Ganesan, and Th.M. Truskett J. Chem. Phys. 127 2007 044502
34. W.P. Krekelberg, J. Mittal, V. Ganesan, and Th.M. Truskett Phys. Rev. E 77 2008 041201
35. P.G. Debenedetti J. Phys. Condens. Matter 15 2003 R1669
36. J.W. Ponder TINKER: Software Tools for Molecular Design 4.1 ed 2003 Washington University School of Medicine Saint Louis
37. P. Ren, and J.W. Ponder J. Phys. Chem. B 107 2003 5933
38. P. Ren, and J.W. Ponder J. Phys. Chem. B 108 2004 13427
39. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Clarendon Press Oxford
40. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, and J.R. Haak J. Chem. Phys. 81 1984 3684
41. A.K. Soper, and M.G. Philips J. Chem. Phys. 107 1986 47
42. G. Hura, J.M. Sorenson, R.M. Glaeser, and T. Head-Gordon J. Chem. Phys. 113 2000 9140
43. J.P. Hansen, and I.R. McDonald Theory of Simple Liquids 2006 Academic Press New York
44. A.D. Becke J. Chem. Phys. 98 1993 5648
45. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
46. http://www.pwscf.org
47. Ab-initio molecular dynamics was performed within the DFT framework, employing a plane-wave formalism together with the BLYP (Becke-Lee-Yang-Parr) exchange-correlation functional and norm-conserving pseudopotentials [44,45] on the basis of the Quantum-Espresso code [46]. The temperature was controlled by a single Nose-Hoover thermostat on the ions (the electronic thermostat is not applied in our simulations).
48. A.K. Soper Chem. Phys. 258 2000 121
49. H.R. Wendt, and F.F. Abraham Phys. Rev. Lett. 41 1978 1244
50. H. Tanaka Phys. Rev. Lett. 80 1998 5750
51. E. Harder, J.D. Eaves, A. Tokmakoff, and B.J. Berne PNAS 102 2005 11611
52. G.A. Korn, and T.M. Korn Mathematical Handbook for Scientists and Engineers 1961 McGraw-Hill Book Co. New York
53. G. Ruocco, and F. Sette J. Phys. Condens. Matter 11 1999 R259
54. M. Krisch, P. Loubeyre, and G. Ruocco Phys. Rev. Lett. 89 2002 125502
55. M.A. Ricci, D. Rocca, G. Ruocco, and R. Vallauri Phys. Rev. A 40 1989 7226
56. R. Ludwig Angew. Chem. Int. Ed Engl. 40 2001 1808
57. P.G. Kusalik, and I.M. Svishchev Science 265 1994 1219
58. M.F. Chaplin Water Structure Science http://www1.lsbu.ac.uk/water/hbond. html 2007
59. K. Modig, B.G. Pfrommer, and B. Halle Phys. Rev. Lett. 90 2003 075502
60. A. Luzar, and D. Chandler J. Chem. Phys. 98 1993 8160
61. R.M. Yulmetyev, A.V. Mokshin, P. Hänggi, and V.Yu. Shurygin Phys. Rev. E 64 2001 057101
62. T. Scopigno, G. Ruocco, and F. Sette Rev. Mod. Phys. 77 2005 881