Wettability of graphite under 2D confinement

The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graphite nanoslits and study how the water/graphite interfacial tension changes with degree confinement. We found that, nanochannel heights between 0.7 nm 2.6 nm, becomes more hydrophobic than in bulk, that value surface oscillates before eventually converging towards a constant larger slits. is correlated slip length fluid explained terms effective density, hydration pressure friction coefficient. clearly indicates there critical channel height 0.9 (achievable experimentally [1]) at which reaches its highest value, but water diffusion across minimum. structural analysis shows this pore size transition 2D 3D hydrogen bond network accompanied by an abrupt increase configurational entropy. Our results show wettability solid surfaces can change data be used to interpret experimental permeability data.