Molecular simulation of outer surface charge on water transport through double-wall carbon nanotube

CHEN Qile; KONG Xian; LU Diannan; LIU Zheng

doi:10.3969/j.issn.0438-1157.2014.01.042

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Molecular simulation of outer surface charge on water transport through double-wall carbon nanotube

更新时间：2025-12-10

- Molecular simulation of outer surface charge on water transport through double-wall carbon nanotube
- CIESC Journal Issue 1, Pages: 319-327(2014)
- 作者机构：
  
  清华大学化学工程系, 化学工程联合国家重点实验室,北京,100084
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2014.01.042
  CLC： B383.1
- Online First：05 January 2014，
  
  Published：05 January 2014
- 稿件说明：
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CHEN Qile, KONG Xian, LU Diannan, et al. Molecular simulation of outer surface charge on water transport through double-wall carbon nanotube[J]. CIESC Journal, 2014, (1): 319-327.
DOI：

CHEN Qile, KONG Xian, LU Diannan, et al. Molecular simulation of outer surface charge on water transport through double-wall carbon nanotube[J]. CIESC Journal, 2014, (1): 319-327. DOI： 10.3969/j.issn.0438-1157.2014.01.042.

摘要

采用分子动力学模拟方法考察了双壁碳纳米管外壁荷电性质对孔道内水分子运动行为的影响。模拟结果显示：外壁荷电的双壁碳纳米管中水分子链呈现“双偶极”分布，由此将水分子的偶极翻转限制在碳纳米管的中部，避免了整条水分子链的偶极翻转，加速了水分子运动。外壁负载电荷也增强了水分子与碳纳米管之间相互作用，降低了水分子进入碳纳米管的能量壁垒，增强了碳纳米管内水分子内的氢键稳定性，这些均有利于水分子加速进入碳纳米管并在其中连续运动。上述结果从分子水平上揭示了碳管中水分子流动机理，为设计新型水纯化膜材料提供了有益的启示。

Abstract

The effects of the outer surface charge on the water transport behavior inside double-wall carbon nanotube (DWCNT) were examined using molecular dynamic simulation. It is shown that the bipolar dipole orientation of water molecules inside charged DWCNT prohibits the flipping of whole water chains

stabilizing the hydrogen bonds from these fluctuations and thus accelerating the water flux

compared to the neutral DWCNT. On the other hand

the introduction of electrostatic interactions between CNT and water molecules reduces the free energy barrier of water entry

which also enhances water flux. Above simulation results provide a molecular insight into the water transport through CNT

which is helpful for the design of CNT based materials and devices for water purification.

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