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Why are fluid densities so low in carbon nanotubes?

机译:为什么碳纳米管的流体密度如此之低?

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摘要

The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results describing the lengthscales associated with the layering observed at the interface of a Lennard-Jones fluid and a CNT. We also show that this approach can be extended to describe the multiple-ring structure observed in larger CNTs. When combined with molecular simulation results for the fluid density in the first two rings, this approach allows us to derive a closed-form prediction for the overall equilibrium fluid density as a function of CNT radius that is in excellent agreement with molecular dynamics simulations. We also show how aspects of this theory can be extended to describe some features of water confinement within CNTs and find good agreement with results from the literature. (C) 2015 AIP Publishing LLC.
机译:纳米约束下的流体平衡密度可能与其堆积密度有很大的不同。使用均值场方法描述碳纳米管(CNT)壁附近的能量景观,我们获得了分析结果,该分析结果描述了与Lennard-Jones流体和CNT的界面处观察到的分层相关的长度尺度。我们还表明,该方法可以扩展以描述在较大的CNT中观察到的多环结构。当与前两个环中的流体密度的分子模拟结果结合时,这种方法使我们能够得出作为CNT半径函数的整体平衡流体密度的闭式预测,这与分子动力学模拟极为吻合。我们还展示了如何扩展该理论的各个方面,以描述CNT内部水限制的某些特征,并与文献结果找到很好的一致性。 (C)2015 AIP Publishing LLC。

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