Data for "Structural Origin of Translational Jumps and Allied Dynamical Anomalies in Supercooled Water"

In this work, we address a long-standing puzzle in the physics of supercooled liquids: the microscopic origin of dynamical anomalies in water. Using extensive molecular dynamics simulations and our previously developed translational jump-diffusion (TJD) framework, we uncover a distinct push–pull solvation mechanism that triggers translational jumps—rare but large displacements of water molecules that dominate transport in the deeply supercooled regime. We show how collective structural fluctuations drive these jumps and lead to the breakdown of classical transport laws, thereby providing a unified microscopic explanation for water’s anomalous dynamics.