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Issue 44, 2011
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Homogeneous ice nucleation from supercooled water

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Abstract

Homogeneous ice nucleation from supercooled water was studied in the temperature range of 220–240 K through combining the forward flux sampling method (Allen et al., J. Chem. Phys., 2006, 124, 024102) with molecular dynamics simulations (FFS/MD), based on a recently developed coarse-grained water model (mW) (Molinero et al., J. Phys. Chem. B, 2009, 113, 4008). The calculated ice nucleation rates display a strong temperature dependence, ranging from 2.148 ± 0.635 × 1025 m−3 s−1 at 220 K to 1.672 ± 0.970 × 10−7 m−3 s−1 at 240 K. These rates can be fitted according to the classical nucleation theory, yielding an estimate of the effective ice–water interface energy γls of 31.01 ± 0.21 mJ m−2 for the mW water model. Compared to experiments, our calculation underestimates the homogeneous ice nucleation rate by a few orders of magnitude. Possible reasons for the discrepancy are discussed. The nucleating ice embryo contains both cubic ice Ic and hexagonal ice Ih, with the fraction of each structure being roughly 50% when the critical size is reached. In particular, a novel defect structure containing nearly five-fold twin boundaries is identified in the ice clusters formed during nucleation. The way such defect structure is formed is found to be different from mechanisms proposed for the formation of the same defect in metallic nanoparticles and thin film. The quasi five-fold twin boundary structure found here is expected to occur in the crystallization of a wide range of materials with the diamond cubic structure, including ice.

Graphical abstract: Homogeneous ice nucleation from supercooled water

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Publication details

The article was received on 01 Jul 2011, accepted on 27 Sep 2011 and first published on 11 Oct 2011


Article type: Paper
DOI: 10.1039/C1CP22167A
Citation: Phys. Chem. Chem. Phys., 2011,13, 19807-19813
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    Homogeneous ice nucleation from supercooled water

    T. Li, D. Donadio, G. Russo and G. Galli, Phys. Chem. Chem. Phys., 2011, 13, 19807
    DOI: 10.1039/C1CP22167A

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