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Journal Article

Kinetics and mechanism of proton transport across membrane nanopores

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Dellago, C., & Hummer, G. (2006). Kinetics and mechanism of proton transport across membrane nanopores. Physical Review Letters, 97(24): 245901. doi:10.1103/PhysRevLett.97.245901.

Cite as: http://hdl.handle.net/21.11116/0000-0008-5465-8
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.