Fig. 1: Discrepancy between the reaction energy profiles at the slab system and nanodroplet (H2O)100.
From: Entropy-driven difference in interfacial water reactivity between slab and nanodroplet
a Schematic illustration of reactants at the air-water interface of nanodroplet (H2O)100 and slab system, where H-bond network of water molecules near the surface are represented. This physicochemical picture was created using Adobe Illustrator. b The quantitative interplay between entropy and H-bond type determines the reaction free energy profile at the air-water interface. Free energy profiles for (c) water self-dissociation, d the hydrolysis of SO2 and (e) hydration reaction of furanone at air-water interface of the slab system (blue) and (H2O)100 (red), respectively. The collective variables (CV) for (c) water self-dissociation, d the hydrolysis of SO2 and e hydration reaction of furanone are the coordination number, the distance between S and O, and the distance between C and O, respectively. The shaded areas represent the standard deviation from three independent simulations.
