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

Automated summary

In this study, the behavior of water in graphite nanoslits was simulated using molecular dynamics. It was found that graphite is more hydrophobic in the nanoslit than in bulk. The study also revealed that the value of interfacial tension oscillates and eventually converges to a constant value within a certain range of nanochannel heights. Furthermore, a critical channel height was identified, at which the surface tension reaches its maximum value while water diffusion across the channel is at its minimum. These findings have important implications for understanding the thermodynamics of solid/liquid interfaces and interpreting experimental permeability data.