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Abstract

By way of molecular dynamics simulation, a physically realistic nanochannel with consideration of the thermal motion of channel walls is proposed, and the distributions of water and ions in the electrical double layer region on a charged silicon surface are observed. It is found that the distribution profile of Na⁺ ions has double peaks corresponding to the Stern electrical double layer model. Also, the water distribution profile in the 3.0 nm nanochannel agrees very well with that observed in a previous experiment (Cheng et al. Phys. Rev. Lett. 2001; 87: 156103). In addition, the height of nanochannel has negligible effect on the thicknesses of the water layers, but affects the peak numbers of water density distributions dramatically.

Keywords

Nanochannel molecular dynamics electrical double layer thermal motion

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Water and ion distributions in a silicon nanochannel: a molecular dynamics study

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