温度梯度驱动下单壁碳纳米管内部的水输运
Water transport inside a single-walled carbon nanotube driven by temperature gradient
摘要：
本文利用分子动力学模拟研究了直径约为1.4 nm的单壁碳纳米管（SWNT）内水分子团簇的质量输运。通过对单壁碳纳米管施加纵向温度梯度，研究了非平衡热环境对承压水团簇的影响。结果表明，水分子团簇以与温度梯度成正比的平均加速度输运。额外的平衡模拟表明，承压水的势能的温度依赖性足以实现运输。特别是对于具有疏水界面的体系，水-水内禀势能似乎起着主导作用。输运模拟也进行了两个不同的单壁碳纳米管之间的交界处的系统。结果表明，一埃的直径差异可能会导致大的障碍，水通过小直径的单壁碳纳米管传输。
英文摘要：
In this work, by means of molecular dynamics simulations, we consider mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with the 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 to the SWNT. It is demonstrated that the water cluster is transported with the 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. Particularly for the system with 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 large barrier for water transported through a small diameter SWNT.
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