Fig. 2: Reaction process of water self-dissociation at the slab system and nanodroplet (H2O)100.
From: Entropy-driven difference in interfacial water reactivity between slab and nanodroplet
Snapshot structures taken from the metadynamics-biased ab initio molecular dynamics (AIMD) simulations of the water self-dissociation on (a) the slab system and (e) nanodroplet (H2O)100. The time evolution of coordination number and distance of O-H for (b) the slab system and (f) nanodroplet (H2O)100. The time evolution of H-bond type involved in the reaction process for (c) the slab system and (g) nanodroplet (H2O)100. The ratio of the H-bond type for the react water molecule on (d) the slab system and (h) nanodroplet (H2O)100 without further adjustment or correction for bias.
