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

Jan Slovák, Hideki Tanaka

    Research output: Contribution to journalArticlepeer-review

    11 Citations (Scopus)


    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 ~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. ST2 ice VII is remarkably stable up to 430 K. TIP4P and SPC/E predict correctly the cubic ice collapse into a high-density amorphous ice (HDA) at ~1 GPa whereas TIP5P remains stable up to ~5 GPa. The densities of the simulated ice phases differ significantly, depending on the potential used, and are generally higher than experimental values. The importance of proper treatment of long-range electrostatic interactions is also discussed.

    Original languageEnglish
    Article number204512
    JournalJournal of Chemical Physics
    Issue number20
    Publication statusPublished - May 22 2005

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry


    Dive into the research topics of 'Computer simulation study of metastable ice VII and amorphous phases obtained by its melting'. Together they form a unique fingerprint.

    Cite this