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Abstract
Using a (8, 8) carbon nanotube (CNT) as a model for nanochannel, we studied the effects of carbonyl (–CO) groups and external electric field on the properties of confined water molecules by molecular dynamics simulation. We analysed the density profiles, the distribution of orientation and the hydrogen bonds of water molecules in the axial and radial directions of the CNT. The results show that –CO groups are more powerful than electric fields on controlling water properties, and property changes induced by –CO groups are less affected by electric fields. Meanwhile, the particular behaviour of water molecules induced by the –CO groups is not limited near the –CO groups, but also expands to the whole CNT.
Acknowledgements
This study was supported by Program for Changjiang Scholars and Innovative Research Team in University (Grant No. PCSIRT 0732), the National Natural Science Foundation of China (Grant Nos 21136004, 20736002, 21176113 and 20876073), NSFC–RGC (Grant No. 20731160614), China Postdoctoral Science Foundation (Grant No. 20110491407) and National Basic Research Program of China (Grant Nos 2009CB623407, 2009CB219902 and 2009CB226103).