Ice crystallization in water's "no-man's land"

EB Moore and V Molineroa, JOURNAL OF CHEMICAL PHYSICS, 132, 244504 (2010).

DOI: 10.1063/1.3451112

The crystallization of water at 180 K is studied through large-scale molecular dynamics simulations with the monatomic water model mW. This temperature is in the middle of water's "no-man's land," where rapid ice crystallization prevents the elucidation of the structure of liquid water and its transformation into ice with state of the art experimental methods. We find that critical ice nuclei (that contain less than ten water molecules) form in a time scale shorter than the time required for the relaxation of the liquid, suggesting that supercooled liquid water cannot be properly equilibrated in this region. We distinguish three stages in the crystallization of water at 180 K: concurrent nucleation and growth of ice, followed by consolidation that decreases the number density of ice nuclei, and finally, slow growth of the crystallites without change in their number density. The kinetics of the transformation along the three stages is well described by a single compacted exponential Avrami equation with n approximate to 1.7. This work confirms the coexistence of ice and liquid after water is crystallized in " no-man's land": the formation of ice plateaus when there is still 15%-20% of liquid water in the systems, thinly dispersed between ice I crystals with linear dimensions ranging from 3 to 10 nm. We speculate that the nanoscopic size of the crystallites decreases their melting point and slows their evolution toward the thermodynamically most stable fully crystalline state. (C) 2010 American Institute of Physics. doi:10.1063/1.3451112

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