Structural evolution during water crystallization: Insights from ring analysis

While extensively studied in liquid water, there have been no prior investigations exploring the evolution of ring structures as a means of tracking order during the transition of water into ice. In this study, we identify key ring motifs participating in water crystallization; the populations of singlet and coupled rings involving 5, 6 and 7-member rings increase significantly in the interfacial region relative to the bulk liquid, with those involving of 5 and 7-member rings exhibiting maxima while only those for 6-member rings increase continuously. The configurations and populations of ring motifs facilitate the exploration of potential pathways through which water rings evolve to bulk ice.