论文标题
碳纳米管中的水扩散：限制，表面变形和温度之间的相互作用
Water diffusion in carbon nanotubes: interplay between confinement, surface deformation and temperature
论文作者
论文摘要
在本文中，我们通过分子动力学模拟研究了限制在原始和变形的碳纳米管（扶手椅和锯齿形）中时TIP4P/2005水的扩散行为。为了分析不同的扩散机制，水温从$ 210 \ leq t \ leq 380 $ 〜k变化。我们的仿真结果表明，水对Arrhenius扩散交叉呈现了非阿里尼乌斯。与散装系统相比，限制将扩散过渡转变为较高的温度。另外，对于较窄的纳米管，水在单线线中扩散，这导致迁移率独立于激活能。
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied from $210\leq T\leq 380$~K. The results of our simulations reveal that water present a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line which leads to a mobility independent of the activation energy.
