MD simulation of freezing

The data cover two types of idealized PVA soft surface models, including cooling nucleation simulation trajectories, nucleation temperatures, the distance between ice nuclei and the surface, ice phase identification results, nucleation survival probability curves, classical nucleation theory fitting parameters, interfacial water residence time, statistics of hexagonal ring structure, and interfacial water ordering analysis results.

This dataset is used to support the main conclusion in the paper that hydrophobic PVA surfaces induce interfacial water pre-ordering, reduce the free energy barrier for ice nucleation, and promote heterogeneous ice nucleation, while hydrophilic surfaces have a relatively weak effect on ice nucleation.