Computer simulation study of metastable ice VII and amorphous phases obtained by its melting

The Journal of Chemical Physics
Jan Slovák, Hideki Tanaka

Abstract

Molecular dynamics simulations of metastable ice VII and cubic ice Ic are carried out in order to examine (1) the ability of commonly used water interaction potentials to reproduce the properties of ices, and (2) the possibility of generating low-density amorphous (LDA) structures by heating ice VII, which is known to transform to LDA at approximately 135 K at normal pressure [S. Klotz, J. M. Besson, G. Hamel, R. J. Nelmes, J. S. Loveday, and W. G. Marshall, Nature (London) 398, 681 (1999)]. We test four simple empirical interaction potentials of water: TIP4P [W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)], SPC/E [H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. B 91, 6269 (1987)], TIP5P [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)], and ST2 [F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)]. We have found that TIP5P ice VII melts at 210 K, TIP4P at 90 K, and SPC/E at 70 K. Only TIP5P water after transition has a structure similar to that of LDA. TIP4P and SPC/E have almost identical structures, dissimilar to any known water or amorphous phases, but upon heating both slowly evolve towards LDA-like structure....Continue Reading

References

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Jul 23, 2004·The Journal of Chemical Physics·Steven W Rick
Jul 23, 2004·The Journal of Chemical Physics·G P Johari, Ove Andersson

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Citations

Oct 31, 2008·Physical Chemistry Chemical Physics : PCCP·David van der SpoelCarl Caleman
Oct 24, 2007·The Journal of Chemical Physics·J L AragonesC Vega
Sep 26, 2009·The Journal of Chemical Physics·M SeidlG Zifferer
Nov 3, 2016·The Biochemical Journal·Ankit SrivastavaBishwajit Kundu

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