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Hydrogen bond patterns, proton ordering, and phase transitions of monolayerice in two-dimensional hydrophobic confinement are fundamentally different fromthose found for bulk ice. To investigate the behavior of quasi-2D ice, weperform molecular dynamics simulations of water confined between fixed grapheneplates at a distance of 0.65 nm. While experimental results are still limitedand theoretical investigations are often based on a single force field model,this work presents a systematic study using different water force fields, i.e.SPCE, TIP3P, TIP4P, TIP4P/ICE, TIP5P. The water occupancy of the graphenecapillary at a pressure of 1000 MPa is determined to be between 13.5 and 13.9water molecules per square nanometer, depending on the choice of the waterforce field. To ensure complete sampling of the configurational space and toovercome barriers separating metastable structures, these simulations are basedon the replica exchange molecular dynamics technique. We report differenttetragonal hydrogen bond patterns which are classified as nearly square or asrhombic. While many of these arrangements are flat, in some cases puckeredarrangements are found, too. Also the proton ordering of the quasi-2D waterstructures is considered, allowing to identify them as ferroelectric,ferrielectric or antiferroelectric. For temperatures between 200 K and 400 K wefind several second-order phase transitions from one ice structure to another,changing in many cases both the arrangements of the oxygen atoms and the protonordering. For temperatures between 400 K and 600 K there are melting-liketransitions from a monolayer of ice to a monolayer of liquid water. Thesefirst-order phase transitions have a latent heat between 3.4 and 4.0 kJ/mol.

Two-Dimensional Water in Graphene Nanocapillaries Simulated with  Different Force Fields: Rhombic Versus Square Structures, Proton Ordering,  and Phase Transitions