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Anomalously soft dynamics of water in carbon nanotubes

机译：碳纳米管中水的异常软动力学

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The structure and dynamics of water confined to the one-dimensional nanotube interior are found to be drastically altered with respect to bulk water. Neutron diffraction, inelastic and quasielastic neutron scattering measurements in parallel with MD simulations have clearly shown the entry of water into open-ended single-wall carbon nanotubes and identified an ice-shell plus central water-chain structure. The observed extremely soft dynamics of nanotube-water arises mainly from a qualitatively large reduction in the hydrogen-bond connectivity of the water chain. Anomalously enhanced thermal motions in the water chain, modeled by a low-barrier, flattened, highly anharmonic potential well, explain the large mean-square displacement of hydrogen and the fluid-like behavior of nanotube-water at temperatures far below the nominal freezing point. (c) 2006 Elsevier B.V. All rights reserved.
机译：发现相对于大量水，局限于一维纳米管内部的水的结构和动力学发生了巨大变化。与MD模拟并行进行的中子衍射，非弹性和准弹性中子散射测量清楚地表明，水进入了开放式单壁碳纳米管，并确定了冰壳和中心水链结构。观察到的纳米管-水的极其柔软的动力学主要是由于水链的氢键连接性在质量上大大降低。以低势垒，扁平，高度非谐势阱为模型，异常增强了水链中的热运动，这说明了氢的均方位移大，并且在远低于标称冰点的温度下，纳米管-水的类流体行为。 （c）2006 Elsevier B.V.保留所有权利。

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