Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point

Abstract

One hypothesized explanation for water's anomalies imagines the existence of a liquid-liquid (LL) phase transition line separating two liquid phases and terminating at a LL critical point. We simulate the classic ST2 model of water for times up to 1000 ns and system size up to N = 729. We find that for state points near the LL transition line, the entire system flips rapidly between liquid states of high and low density. Our finite-size scaling analysis accurately locates both the LL transition line and its associated LL critical point. We test the stability of the two liquids with respect to the crystal and find that of the 350 systems simulated, only 3 of them crystallize and these 3 for the relatively small system size N = 343 while for all other simulations the incipient crystallites vanish on a time scales smaller than ≈ 100 ns.