Simulations of nanoscale flow: water, proton, and biopolymer transport through 
carbon nanotube membranes

Hummer, Gerhard

doi:10.1117/12.580242

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Simulations of nanoscale flow: water, proton, and biopolymer transport through carbon nanotube membranes

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Hummer, G. (2005). Simulations of nanoscale flow: water, proton, and biopolymer transport through carbon nanotube membranes. In Nanofabrication: Technologies, Devices, and Applications (pp. 214-219). International Society for Optics and Photonics. doi:10.1117/12.580242.

Cite as: https://hdl.handle.net/21.11116/0000-0008-D71C-7

Abstract

The transport of water, protons, and nucleic acids through carbon nanotubes was studied with all-atom molecular dynamics simulations. Water is found to fill even narrow pores of sub-nanometer diameter, but the filling is sensitive to the strength of attractive pore-water interactions. Motions of the resulting water wires is fast on a molecular scale. Protons were also found to move rapidly along one-dimensionally ordered water chains with a hopping mechanism. The transport of nucleic acids through nanotube membranes is dominated by polymer conformational dynamics during entry, and hydrophobic attachment to the pore walls during exit.