Abstract
A detailed study of supercooled water at densities below the coexistence curve has been performed. The structure of the system has been investigated via the Voronoi polyhedra as well as via the angular distributions of clusters. The density and temperature dependence of the molecular mobility have been compared with previous results obtained adopting a different potential.
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References
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We want to remark that, from a preliminary analysis, the potential energy of the system seems to be quite influenced from the average number Nc of molecules considered within the cut off radius (Rc) adopted for the RF,being L the lenght of the box). This explains the differences of the order of 1 kJ/mol found between our results and analogous results reported in [3] with N = 216 and Rc = 7.934 Å. For increasing Nc the value of the potential energy tends to increase, but in our case (N = 500) the growth rate is noticeably diminished when compared with the case N = 216.
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G. Ruocco, M. Sampoli, A. Torcini and R. Vallauri, Molecular Dynamics Results for Stretched Water, J. Chem. Phys., to appear in November 1993.
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Ruocco, G., Sampoli, M., Torcini, A., Vallauri, R. (1994). MD Simulations of Stretched TIP4P-Water in the Supercooled Regime. In: Bellissent-Funel, MC., Dore, J.C. (eds) Hydrogen Bond Networks. NATO ASI Series, vol 435. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-8332-9_8
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DOI: https://doi.org/10.1007/978-94-015-8332-9_8
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