Atomistic Hydrodynamics and the Dynamical Hydrophobic Effect in Porous Graphene

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, on...

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Bibliographic Details
Published in:arXiv.org 2016-05
Main Authors: Strong, Steven E, Eaves, Joel D
Format: Article
Language:English
Subjects:
Computational fluid dynamics
Computer simulation
Crossovers
Desalination
Equilibrium flow
Fluid flow
Graphene
Hydrodynamics
Hydrophobicity
Mass flow
Mathematical models
Molecular dynamics
Numerical prediction
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1512.02581