Proton transport through water-filled carbon nanotubes

被引：340

作者：

Dellago, C

Naor, MM

Hummer, G

机构：

[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

[2] NIDDKD, Chem Phys Lab, NIH, Bethesda, MD 20892 USA

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 10期

关键词：

D O I：

10.1103/PhysRevLett.90.105902

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Proton transfer along 1D chains of water molecules inside carbon nanotubes is studied by simulations. Ab initio molecular dynamics and an empirical valence bond model yield similar structures and time scales. The proton mobility along 1D water chains exceeds that in bulk water by a factor of 40, but is reduced if orientational defects are present. Excess protons interact with hydrogen-bonding defects through long-range electrostatics, resulting in coupled motion of protons and defects.

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页码：4 / 105902

页数：4

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