Dellago Christoph, Naor Mor M, Hummer Gerhard
Department of Chemistry, University of Rochester, Rochester, New York 14627-0216, USA.
Phys Rev Lett. 2003 Mar 14;90(10):105902. doi: 10.1103/PhysRevLett.90.105902.
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.
通过模拟研究了碳纳米管内水分子一维链上的质子转移。从头算分子动力学和经验价键模型给出了相似的结构和时间尺度。质子沿一维水链的迁移率比体相水高出40倍，但如果存在取向缺陷则会降低。过量的质子通过长程静电作用与氢键缺陷相互作用，导致质子和缺陷的耦合运动。
