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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- Text
- Journal contribution
- Biophysics
- Medicine
- Cell Biology
- Biotechnology
- Infectious Diseases
- Computational Biology
- Biological Sciences not elsewhere classified
- Chemical Sciences not elsewhere classified
- Physical Sciences not elsewhere classified
- hydrodynamic processes
- nanoscopic spaces
- novel platforms
- dynamics method
- Porous Graphene Mirroring
- Dynamical Hydrophobic Effect
- mass flow
- hydrodynamic gradients
- role
- nanoscale environments
- water desalination
- Atomistic Hydrodynamics
- drive transport
- sound methods
- transport mechanisms
- fluid separations
- atomistic motions
- span orders
- model system
- use constraint dynamics