Effects of charge distribution on water filling process in carbon nanotube |
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Authors: | LingYi Meng QiKai Li ZhiGang Shuai |
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Institution: | (1) Beijing National Laboratory for Molecular Sciences and Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China;(2) Department of Chemistry, Tsinghua University, Beijing, 100084, China |
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Abstract: | 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.
Supported by the National Natural Science Foundation of China (Grant Nos. 10425420 and 20773145), the Ministry of Science
and Technology of China (Grant Nos. 2006CB806200 and 2006CB932100), and the Chinese Academy of Sciences including its CNIC
Supercomputer Center. |
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Keywords: | nanotube micro/nanofluidic molecular dynamics |
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