Kinetics and mechanism of proton transport across membrane nanopores

Phys Rev Lett. 2006 Dec 15;97(24):245901. doi: 10.1103/PhysRevLett.97.245901. Epub 2006 Dec 11.

Abstract

We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy and rate constant calculations show that protons move across the membrane diffusively along single-file chains of hydrogen-bonded water molecules. Proton passage through the membrane is opposed by a high barrier in the effective potential, reflecting the large electrostatic penalty for desolvation and reminiscent of charge exclusion in biological water channels. At neutral pH, we estimate a translocation rate of about 1 proton per hour and tube.

Publication types

  • Research Support, N.I.H., Intramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • Diffusion
  • Hydrogen Bonding
  • Kinetics
  • Membranes, Artificial
  • Nanotubes, Carbon / chemistry*
  • Protons*
  • Water / chemistry

Substances

  • Membranes, Artificial
  • Nanotubes, Carbon
  • Protons
  • Water