Understanding the structure and dynamical properties of stretched water by molecular dynamics simulation

Stretched water can sustain a large extent of stretching owing to the strong cohesion force prior to cavitation. However, the impacts of the stretching extent on the structure and dynamic properties of water is rarely investigated. In this work, molecular dynamics (MD) simulation was performed to explore the structure and dynamical properties of stretched water under varying stretching extents (i.e. evaporation coefficient). It was revealed that stretched water was more ordered under stretching and the ordering was enhanced with the increase of stretching extent. Moreover, the hydrogen bond was prolonged under stretching, accompanied with the decreased diffusion coefficients. However, the suddenly decreased structure ordering and the increased diffusion from = 0.106 to = 0.121 prior to cavitation was observed, which could be ascribed to the small cavity size of heterogeneous water phase that cannot satisfy the requirement for cavitation. This work may provide helpful insights into the molecular behaviours of water under stretching. [GRAPHICS] .