High-density amorphous ice: Molecular dynamics simulations of the glass transition at 0.3 GPa

Journal of Chemical Physics

Volumn 131, Issue 11, 2009, Pages

  Seidl, M ^a,b   Loerting, T ^a   Zifferer, G ^b  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CHARACTERISTIC PROPERTIES; DATA POINTS; FIRST CYCLE; FORCE FIELDS; HIGH-DENSITY AMORPHOUS ICES; HIGH-DENSITY LIQUID; LIQUID TRANSITION; LOW TEMPERATURES; MOLECULAR DYNAMICS SIMULATIONS; TEMPERATURE RANGE; TOTAL ENERGY; TRANSITION TEMPERATURE;

GLASS; GLASS TRANSITION; MOLECULAR DYNAMICS; STARTING;

DENSITY OF LIQUIDS;

EID: 72949093732     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3224857     Document Type: Article

References (64)

1. C. G. Salzmann, P. G. Radaelli, A. Hallbrucker, E. Mayer, and J. L. Finney, Science 0036-8075 311, 1758 (2006). 10.1126/science.1123896
2. E. F. Burton and W. F. Oliver, Proc. R. Soc. London, Ser. A 0950-1207 153, 166 (1935) 10.1098/rspa.1935.0229;
3. P. Brüggeller and E. Mayer, Nature (London) 0028-0836 288, 569 (1980) 10.1038/288569a0;
4. J. Lepault, R. Freeman, and J. Dubochet, J. Microsc. 0022-2720 132, RP3 (1983);
5. E. Mayer, J. Appl. Phys. 0021-8979 58, 663 (1985) 10.1063/1.336179;
6. T. Loerting, C. Salzmann, I. Kohl, E. Mayer, and A. Hallbrucker, Phys. Chem. Chem. Phys. 1463-9076 3, 5355 (2001) 10.1039/b108676f;
7. G. Strazzulla, G. A. Baratta, and M. E. Palumbo, Spectrochim. Acta, Part A 0584-8539 57A, 825 (2001);
8. T. Loerting, W. Schustereder, K. Winkel, C. G. Salzmann, I. Kohl, and E. Mayer, Phys. Rev. Lett. 0031-9007 96, 025702 (2006). 10.1103/PhysRevLett.96. 025702 (Pubitemid 43248250)
9. O. Mishima, L. D. Calvert, and E. Whalley, Nature (London) 0028-0836 310, 393 (1984). 10.1038/310393a0
10. C. A. Angell, Annu. Rev. Phys. Chem. 0066-426X 55, 559 (2004). 10.1146/annurev.physchem.55.091602.094156
11. D. T. Bowron, J. L. Finney, A. Hallbrucker, I. Kohl, T. Loerting, E. Mayer, and A. K. Soper, J. Chem. Phys. 0021-9606 125, 194502 (2006). 10.1063/1.2378921 (Pubitemid 44867348)
12. J. Zarzycki, Glasses and the Vitreous State (Cambridge University Press, Cambridge, 1991).
13. C. G. Salzmann, I. Kohl, T. Loerting, E. Mayer, and A. Hallbrucker, Phys. Chem. Chem. Phys. 1463-9076 5, 3507 (2003) 10.1039/b305624d;
14. I. Kohl, L. Bachmann, A. Hallbrucker, E. Mayer, and T. Loerting, Phys. Chem. Chem. Phys. 1463-9076 7, 3210 (2005) 10.1039/b507651j; (Pubitemid 41360205)
15. I. Kohl, L. Bachmann, E. Mayer, A. Hallbrucker, and T. Loerting, Nature (London) 0028-0836 435, E1 (2005). 10.1038/nature03707
16. G. P. Johari, A. Hallbrucker, and E. Mayer, Nature (London) 0028-0836 330, 552 (1987) 10.1038/330552a0;
17. C. A. Angell, J. Phys.: Condens. Matter 0953-8984 19, 205112 (2007). 10.1088/0953-8984/19/20/205112 (Pubitemid 46653744)
18. O. Andersson, Phys. Rev. Lett. 0031-9007 95, 205503 (2005) 10.1103/PhysRevLett.95.205503;
19. O. Andersson and A. Inaba, Phys. Rev. B 0163-1829 74, 184201 (2006). 10.1103/PhysRevB.74.184201 (Pubitemid 44665782)
20. O. Mishima and Y. Suzuki, J. Chem. Phys. 0021-9606 115, 4199 (2001). 10.1063/1.1392365
21. M. Seidl, M. S. Elsaesser, G. Zifferer, E. Mayer, and T. Loerting, " Volumetric Glass-to-Liquid Transition in Amorphous Ices up to 0.3 GPa.," Phys. Rev. Lett. 0031-9007 (submitted).
22. J. S. Tse and M. L. Klein, Phys. Rev. Lett. 0031-9007 58, 1672 (1987) 10.1103/PhysRevLett.58.1672;
23. J. S. Tse, J. Chem. Phys. 0021-9606 96, 5482 (1992) 10.1063/1.462732;
24. J. S. Tse, D. D. Klug, C. A. Tulk, I. Swainson, E. C. Svensson, C. K. Loong, V. Shpakov, V. R. Belosludov, R. V. Belosludov, and Y. Kawazoe, Nature (London) 0028-0836 400, 647 (1999). 10.1038/23216 (Pubitemid 29382563)
25. O. Mishima, Nature (London) 0028-0836 384, 546 (1996). 10.1038/384546a0 (Pubitemid 26415927)
26. T. Strassle, S. Klotz, G. Hamel, M. M. Koza, and H. Schober, Phys. Rev. Lett. 0031-9007 99, 175501 (2007). 10.1103/PhysRevLett.99.175501 (Pubitemid 350015183)
27. M. M. Koza, T. Hansen, R. P. May, and H. Schober, J. Non-Cryst. Solids 0022-3093 352, 4988 (2006). 10.1016/j.jnoncrysol.2006.02.162 (Pubitemid 44647050)
28. N. Giovambattista, H. E. Stanley, and F. Sciortino, Phys. Rev. Lett. 0031-9007 94, 107803 (2005). 10.1103/PhysRevLett.94.107803 (Pubitemid 40607193)
29. R. Martonak, D. Donadio, and M. Parrinello, Phys. Rev. Lett. 0031-9007 92, 225702 (2004). 10.1103/PhysRevLett.92.225702
30. I. Brovchenko, A. Geiger, and A. Oleinikova, J. Chem. Phys. 0021-9606 118, 9473 (2003). 10.1063/1.1576372
31. T. Loerting and N. Giovambattista, J. Phys.: Condens. Matter 0953-8984 18, R919 (2006) 10.1088/0953-8984/18/50/R01; (Pubitemid 46069784)
32. I. Brovchenko and A. Oleinikova, J. Chem. Phys. 0021-9606 124, 164505 (2006) 10.1063/1.2194906;
33. R. V. Belosludov, O. S. Subbotin, H. Mizuseki, P. M. Rodger, Y. Kawazoe, and V. R. Belosludov, J. Chem. Phys. 0021-9606 129, 114507 (2008). 10.1063/1.2977975
34. P. H. Poole, U. Essmann, F. Sciortino, and H. E. Stanley, Phys. Rev. E 1063-651X 48, 4605 (1993) 10.1103/PhysRevE.48.4605;
35. C. J. Roberts, P. G. Debenedetti, and F. H. Stillinger, J. Phys. Chem. B 1089-5647 103, 10258 (1999) 10.1021/jp991801v;
36. I. Brovchenko, A. Geiger, and A. Oleinikova, J. Chem. Phys. 0021-9606 123, 044515 (2005) 10.1063/1.1992481; (Pubitemid 41164747)
37. R. Martonak, D. Donadio, and M. Parrinello, J. Chem. Phys. 0021-9606 122, 134501 (2005) 10.1063/1.1870852; (Pubitemid 41237231)
38. N. Giovambattista, H. E. Stanley, and F. Sciortino, Phys. Rev. E 1063-651X 72, 031510 (2005) 10.1103/PhysRevE.72.031510;
39. J. Slovak and H. Tanaka, J. Chem. Phys. 0021-9606 122, 204512 (2005) 10.1063/1.1906217; (Pubitemid 40858513)
40. C. Vega, C. McBride, E. Sanz, and J. L. F. Abascal, Phys. Chem. Chem. Phys. 1463-9076 7, 1450 (2005) 10.1039/b418934e; (Pubitemid 40523983)
41. D. Paschek, Phys. Rev. Lett. 0031-9007 94, 217802 (2005). 10.1103/PhysRevLett.94.217802
42. M. S. Elsaesser, I. Kohl, E. Mayer, and T. Loerting, J. Phys. Chem. B 1089-5647 111, 8038 (2007). 10.1021/jp0708897 (Pubitemid 47184378)
43. N. Giovambattista, C. A. Angell, F. Sciortino, and H. E. Stanley, Phys. Rev. Lett. 0031-9007 93, 047801 (2004) 10.1103/PhysRevLett.93.047801;
44. J. Liu, S. -Y. Wang, C. -P. Zheng, L. -J. Xin, D. Wang, and M. -H. Sun, Chin. Phys. Lett. 0256-307X 24, 2025 (2007). 10.1088/0256-307X/24/7/066
45. M. Seidl, T. Loerting, and G. Zifferer, " Molecular Dynamics Simulations on the Glass-to-Liquid Transition in High Density Amorphous Ice.," Z. Phys. Chem. 0942-9352 (in press).
46. T. A. Andrea, W. C. Swope, and H. C. Andersen, J. Chem. Phys. 0021-9606 79, 4576 (1983). 10.1063/1.446373
47. H. C. Andersen, J. Chem. Phys. 0021-9606 72, 2384 (1980). 10.1063/1.439486
48. L. Verlet, Phys. Rev. 0096-8250 159, 98 (1967). 10.1103/PhysRev.159.98
49. M. J. Hwang, T. P. Stockfisch, and A. T. Hagler, J. Am. Chem. Soc. 0002-7863 116, 2515 (1994) 10.1021/ja00085a036;
50. H. Sun, Macromolecules 0024-9297 28, 701 (1995) 10.1021/ma00107a006;
51. H. Sun, J. Phys. Chem. B 1089-5647 102, 7338 (1998) 10.1021/jp980939v;
52. H. Sun, P. Ren, and J. R. Fried, Comput. Theor. Polym. Sci. 1089-3156 8, 229 (1998) 10.1016/S1089-3156(98)00042-7;
53. S. W. Bunte and H. Sun, J. Phys. Chem. B 1089-5647 104, 2477 (2000). 10.1021/jp991786u
54. D. Rigby, Fluid Phase Equilib. 0378-3812 217, 77 (2004). 10.1016/j.fluid.2003.08.019 (Pubitemid 38375947)
55. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 0021-9606 79, 926 (1983). 10.1063/1.445869
56. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 0022-3654 91, 6269 (1987). 10.1021/j100308a038
57. P. Dauber-Osguthorpe, V. A. Roberts, D. J. Osguthorpe, J. Wolff, M. Genest, and A. T. Hagler, Proteins 0887-3585 4, 31 (1988). 10.1002/prot. 340040106 (Pubitemid 18211791)
58. K. G. Wagner, M. Maus, A. Kornherr, and G. Zifferer, Chem. Phys. Lett. 0009-2614 406, 90 (2005) 10.1016/j.cplett.2005.02.095; (Pubitemid 40454449)
59. M. Maus, K. G. Wagner, A. Kornherr, and G. Zifferer, Mol. Simul. 0892-7022 34, 1197 (2008). 10.1080/08927020802411695
60. A. Simperler, A. Kornherr, R. Chopra, P. A. Bonnet, W. Jones, W. D. S. Motherwell, and G. Zifferer, J. Phys. Chem. B 1089-5647 110, 19678 (2006). 10.1021/jp063134t (Pubitemid 44626455)
61. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science Publications, Oxford, 1987).
62. A. Simperler, A. Kornherr, R. Chopra, W. Jones, W. D. S. Motherwell, and G. Zifferer, Carbohydr. Res. 0008-6215 342, 1470 (2007). 10.1016/j.carres.2007. 04.011 (Pubitemid 46946929)
63. S. Nose, Mol. Phys. 0026-8976 52, 255 (1984). 10.1080/00268978400101201
64. J. L. Finney, A. Hallbrucker, I. Kohl, A. K. Soper, and D. T. Bowron, Phys. Rev. Lett. 0031-9007 88, 225503 (2002). 10.1103/PhysRevLett.88.225503