Intermittent permeation of cylindrical nanopores by water
Intermittent permeation of cylindrical nanopores by water
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DOI：
10.1103/physrevlett.89.175502
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发表时间：
2002-10-21
影响因子：
8.6
通讯作者：
Hansen, JP
中科院分区：
文献类型：
--
作者：
Allen, R;Melchionna, S;Hansen, JP
水分子在连接两个储层的纳米圆柱形通道中的分子动力学模拟表明，水的渗透对通道半径和包埋材料的电极化非常敏感。在阈值处，渗透在纳秒时间尺度上是间歇性的，并且由于通道内离子的存在而强烈增强，提供了一种可能的门控机制。承压水仍保持着惊人的流动性和块状。它的行为与参考伦纳德-琼斯流体明显不同，后者倾向于在通道内收缩成高度分层的结构。
Molecular-dynamics simulations of water molecules in nanometer sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding material. At threshold, the permeation is intermittent on a nanosecond time scale, and strongly enhanced by the presence of an ion inside the channel, providing a possible mechanism for gating. Confined water remains surprisingly fluid and bulklike. Its behavior differs strikingly from that of a reference Lennard-Jones fluid, which tends to contract into a highly layered structure inside the channel.