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首页> 外文期刊>Nanotechnology >Water transport inside a single-walled carbon nanotube driven by a temperature gradient
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Water transport inside a single-walled carbon nanotube driven by a temperature gradient

机译：由温度梯度驱动的单壁碳纳米管内部的水传输

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摘要

In this work, by means of molecular dynamics simulations, we consider the mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with a diameter of about 1.4 nm. The influence of the non-equilibrium thermal environment on the confined water cluster has been investigated by imposing a longitudinal temperature gradient on the SWNT. It is demonstrated that the water cluster is transported with an average acceleration proportional to the temperature gradient. Additional equilibrium simulations suggest that the temperature dependence of the potential energy of the confined water is sufficient to realize the transport. In particular, for a system with a hydrophobic interface, the water-water intrinsic potential energy appears to play a dominant role. The transport simulations were also performed for a system with a junction between two different SWNTs. The results suggest that an angstrom difference in diameter may result in a large barrier for water being transported through a small diameter SWNT.
机译：在这项工作中，通过分子动力学模拟，我们考虑了直径约为1.4 nm的单壁碳纳米管（SWNT）内部水簇的质量传输。通过在SWNT上施加纵向温度梯度，研究了非平衡热环境对承压水团簇的影响。结果表明，水团簇以与温度梯度成比例的平均加速度进行运输。其他平衡模拟表明，承压水势能的温度依赖性足以实现传输。特别是，对于具有疏水界面的系统，水-水固有势能似乎起着主导作用。还对在两个不同的SWNT之间具有结的系统执行了运输仿真。结果表明，直径的埃差可能会导致通过小直径SWNT输送水的障碍较大。

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