Science in China Series B: Chemistry

, Volume 52, Issue 2, pp 137–143 | Cite as

Effects of charge distribution on water filling process in carbon nanotube

  • LingYi Meng
  • QiKai LiEmail author
  • ZhiGang Shuai


Using umbrella sampling technique with molecular dynamics simulation, we investigated the nanofluidic transport of water in carbon nanotube (CNT). The simulations showed that a positive charge modification to the carbon nanotube can slow down the water column growth process, while the negative charge modification to the carbon nanotube will, on the other hand, quicken the water column growth process. The free energy curves were obtained through the statistical process of water column growth under different charge distributions, and the results indicated that these free energy curves can be employed to explain the dynamical process of water column growth in the nanosized channels.


nanotube micro/nanofluidic molecular dynamics 


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Copyright information

© Science in China Press and Springer-Verlag GmbH 2009

Authors and Affiliations

  1. 1.Beijing National Laboratory for Molecular Sciences and Key Laboratory of Organic Solids, Institute of ChemistryChinese Academy of SciencesBeijingChina
  2. 2.Department of ChemistryTsinghua UniversityBeijingChina

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