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The proton dynamics of a 2D water monolayer confined inside a graphene slitpore is studied in Cartesian and molecular frames of reference using moleculardynamics simulations. The vibrational density of states of the proton wascalculated versus temperature and was further used to deduce the mean kineticenergy of the hydrogen atoms, Ke(H), in both frames of reference. Thedirectional components of Ke(H) are in good agreement with experimentalobservations for bulk as well as nanoconfined water. Nonetheless, while in themolecular frame of reference the effect of temperature on the anisotropy ratiosof Ke(H) (the ratio between its directional components) are practicallyinvariant between the 2D and 3D cases, those in the Cartesian frame ofreference reveal a rather notable reduction across 200K, indicating theoccurrence of an order-disorder transition. This result is further supported bythe calculated entropy and enthalpy of the confined water molecules. Overall itis shown that Ke(H) anisotropy ratios may serve as a valuable order parameterfor detecting structural transformations in hydrogen bonds containing molecularsystems.

Anisotropy of the proton kinetic energy as a tool for capturing structural transition in nanoconfined H$_2$O