Abstract

High performance water transport in nanopores has drawn a great deal of attention in a variety of applications, such as water desalination, power generation, and biosensing. High water transport enhancement factors in carbon-based nanopores have been reported over the classical Hagen-Poiseuille (HP) equation which does not account for the physics of transport at molecular scale. Instead, comparing the experimentally measured transport rates to that of a theory, that accounts for the microscopic physics of transport, would result in enhancement factors approaching unity. Such a theory is currently missing. Here, molecular corrections are introduced into the HP equation by considering the variation of key hydrodynamical properties (viscosity and friction) with thickness and diameter of pores in ultrathin graphene and finite-length carbon nanotubes (CNTs) using Green-Kubo relations and molecular dynamics (MD) simulations. The corrected HP (CHP) theory successfully predicts the permeation rates from nonequilibrium MD pressure driven flows. The previously reported enhancement factors over no-slip HP (of the order of 1000) approach unity when the permeations are normalized by the CHP flow rates. The results of our study will help better understand nanoscale flows in carbon-based pores and tubes.

Original languageEnglish (US)
Pages (from-to)272-281
Number of pages10
JournalACS Nano
Volume14
Issue number1
DOIs
StatePublished - Jan 28 2020

Keywords

  • carbon nanotubes
  • graphene nanopores
  • hydrodynamics
  • molecular dynamics
  • slip length
  • thickness-dependent transport
  • viscosity

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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