Water and proton conduction through carbon nanotubes as models for biological channels
Water and proton conduction through carbon nanotubes as models for biological channels
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DOI：
10.1016/s0006-3495(03)74469-5
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发表时间：
2003-07-01
影响因子：
3.4
通讯作者：
Schulten, K
中科院分区：
文献类型：
--
作者：
Zhu, FQ;Schulten, K
对未修饰(原始)和带电原子修饰的碳纳米管在水中进行了模拟，测定了它们的导水率。研究发现，纳米管内的导电水表现出很强的偶极矩有序性。在原始的纳米管中，水偶极子沿着管轴采用单一取向，在两种可能的排列之间具有较低的翻转率。修饰可以诱导纳米管中的双极有序化，就像以前在生物水通道中观察到的那样。用网络热力学方法研究了质子在纳米管中的传导。
Carbon nanotubes, unmodified (pristine) and modified through charged atoms, were simulated in water, and their water conduction rates determined. The conducted water inside the nanotubes was found to exhibit a strong ordering of its dipole moments. In pristine nanotubes the water dipoles adopt a single orientation along the tube axis with a low flipping rate between the two possible alignments. Modification can induce in nanotubes a bipolar ordering as previously observed in biological water channels. Network thermodynamics was applied to investigate proton conduction through the nanotubes.