Nanoconfined superionic water is a molecular superionic

Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing "gas" of protons, represents a state of matter with broad implications for planetary interiors and energy applications. Recently, a nanoconfined superionic state of water has been predicted which, in contrast, is composed of intact water molecules. Here, we apply machine learning and electronic structure simulations to establish how nanoconfined water can be both molecular and superionic, providing more general insights into superionic behavior. Similar to bulk ice and other superionic materials, nanoconfined water conducts via concerted chain-like proton migrations, which cause the rapid propagation of defects. However, unlike other molecular phases of water, its exceptional conductivity arises from the activation of the Grotthuss mechanism by (i) low barriers to proton transfer and (ii) a flexible hydrogen bonded network. We propose that these are two key characteristics of fast ionic conduction in molecular superionics.