We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.

中文翻译：

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水在粗糙的碳纳米管中扩散。

我们使用分子动力学模拟研究了300 K下不同变形程度的变形碳纳米管中水的扩散。我们发现水形成的氢键数量取决于纳米管的拓扑结构，从而导致水扩散的增强或抑制。仿真结果表明，当水分子与碳原子之间的相互作用相关时，至少对于最窄的纳米管，应考虑使用更现实的纳米管来了解受限的水扩散行为。