doi: 10.1103/PhysRevLett.97.245901.
Epub 2006 Dec 11.
Kinetics and mechanism of proton transport across membrane nanopores
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- PMID: 17280300
- DOI: 10.1103/PhysRevLett.97.245901
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Kinetics and mechanism of proton transport across membrane nanopores
Phys Rev Lett.
.
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.
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