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One of water's unsolved puzzles is the question of what determines the lowesttemperature to which it can be cooled before freezing to ice. The supercooledliquid has been probed experimentally to near the homogeneous nucleationtemperature TH{\approx}232 K, yet the mechanism of ice crystallization -including the size and structure of critical nuclei - has not yet beenresolved. The heat capacity and compressibility of liquid water anomalouslyincrease upon moving into the supercooled region according to a power law thatwould diverge at Ts{\approx}225 K,(1,2) so there may be a link between water'sthermodynamic anomalies and the crystallization rate of ice. But probing thislink is challenging because fast crystallization prevents experimental studiesof the liquid below TH. And while atomistic studies have captured watercrystallization(3), the computational costs involved have so far prevented anassessment of the rates and mechanism involved. Here we report coarse-grainedmolecular simulations with the mW water model(4) in the supercooled regimearound TH, which reveal that a sharp increase in the fraction offour-coordinated molecules in supercooled liquid water explains its anomalousthermodynamics and also controls the rate and mechanism of ice formation. Thesimulations reveal that the crystallization rate of water reaches a maximumaround 225 K, below which ice nuclei form faster than liquid water canequilibrate. This implies a lower limit of metastability of liquid water justbelow TH and well above its glass transition temperature Tg{\approx}136 K. Byproviding a relationship between the structural transformation in liquid water,its anomalous thermodynamics and its crystallization rate, this work provides amicroscopic foundation to the experimental finding that the thermodynamics ofwater determines the rates of homogeneous nucleation of ice.(5)

Structural transformation in supercooled water controls the crystallization rate of ice