Transport Properties of Water Confined in a Graphene Nanochannel (1901.06865v1)

Abstract: Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in the mobility of water is observed in strong confinement, as indicated by reduced diffusivity and increased shear viscosity values. The bulk viscosity, which is related to the resistance to expansion and compression of a substance, is also calculated, showing an enhancement compared to the bulk value for all levels of confinement. An investigation into the phase behaviour of confined water reveals a transition from a liquid monolayer to a rhombic frozen monolayer at nanochannel heights between 6.8-7.8 \r{A}; for larger separations, multilayer liquid water is recovered. It is shown how this phase transition is at the root of the impeded transport.