title: Atomistic Hydrodynamics and the Dynamical Hydrophobic Effect in Porous Graphene.
abstract: Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For numerical simulation to play a predictive and descriptive role, one must have theoretically sound methods that span orders of magnitude in physical scales, from the atomistic motions of particles inside the channels to the large-scale hydrodynamic gradients that drive transport. Here, we use constraint dynamics to derive a nonequilibrium molecular dynamics method for simulating steady-state mass flow of a fluid moving through the nanoscopic spaces of a porous solid. After validating our method on a model system, we use it to study the hydrophobic effect of water moving through pores of electrically doped single-layer graphene. The trend in permeability that we calculate does not follow the hydrophobicity of the membrane but is instead governed by a crossover between two competing molecular transport mechanisms.
authors.affiliation: Department of Chemistry and Biochemistry, University of Colorado , Boulder, Colorado 80309, United States.
authors.forename: Steven E
authors.initials: SE
authors.lastname: Strong
authors.affiliation: Department of Chemistry and Biochemistry, University of Colorado , Boulder, Colorado 80309, United States.
authors.forename: Joel D
authors.initials: JD
authors.lastname: Eaves