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We use molecular dynamics simulations to study the behavior of supercooledwater subject to different stimuli from a diluted azobenzene hydrophobic probe.When the molecular motor does not fold, it acts as a passive probe, modifyingthe structure of water around it, while when the motor is active, it induceselementary diffusion processes inside the medium acting mainly on the dynamics.We study two particular densities, the density of ambient water and a lowerdensity around the ambient pressure ice density, chosen to favor high densityliquid and low density liquid (LDL) water, respectively. We find that thepassive probe induces ever an acceleration or a slowing down of the diffusionprocess around it depending on the density of water, while the active probeinduces acceleration only.  We find a crossover between the diffusion coefficients for the two densitiesnear the passive probe, around T = 215 K. This dynamical crossover isassociated with a modification of the structure of water near the probe.Structure calculations show a crossover of the proportion of LDL water aroundthe same temperature, suggesting that it induces the observed dynamicalcrossover. In opposition with these results, the active stimuli increasediffusion for both densities and decrease the proportion of LDL water at lowtemperatures. However, we also find for the active stimuli a crossover of theLDL proportion between the two densities of study, showing remarkablesimilarities between active and passive stimulus results.

Simulations of supercooled water under passive or active stimuli