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The slow dynamics of glass-forming liquids is generally ascribed to thecage-jump motion. In the cage-jump picture, a molecule remains in a cage formedby neighboring molecules, and after a sufficiently long time, it jumps toescape from the original position by cage-breaking. The clarification of thecage-jump motion is therefore linked to unraveling the fundamental element ofthe slow dynamics. Here, we develop a cage-jump model for the dynamics ofsupercooled water. The caged and jumping states of a water molecule areintroduced with respect to the hydrogen-bond (H-bond) rearrangement process,and describe the motion in supercooled states. It is then demonstrated from themolecular dynamics simulation of the TIP4P/2005 model that the characteristiclength and time scales of cage-jump motions provide a good description of theself-diffusion constant that is determined in turn from the long-time behaviorof the mean square displacement. Our cage-jump model thus enables to connectbetween H-bond dynamics and molecular diffusivity.

Diffusion dynamics of supercooled water modeled with the cage-jump motion and hydrogen-bond rearrangement