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Mirroring their role in electrical and optical physics, two-dimensionalcrystals are emerging as novel platforms for fluid separations and waterdesalination, which are hydrodynamic processes that occur in nanoscaleenvironments. For numerical simulation to play a predictive and descriptiverole, one must have theoretically sound methods that span orders of magnitudein physical scales, from the atomistic motions of particles inside the channelsto the large-scale hydrodynamic gradients that drive transport. Here, we useconstraint dynamics to derive a nonequilibrium molecular dynamics method forsimulating steady-state mass flow of a fluid moving through the nanoscopicspaces of a porous solid. After validating our method on a model system, we useit to study the hydrophobic effect of water moving through pores ofelectrically doped single-layer graphene. The trend in permeability that wecalculate does not follow the hydrophobicity of the membrane, but is insteadgoverned by a crossover between two competing molecular transport mechanisms.

Atomistic Hydrodynamics and the Dynamical Hydrophobic Effect in Porous Graphene