Abstract
The mechanism of water infiltration into a single-walled carbon nanotube (SWCNT) was investigated based on the molecular dynamics simulation. The influence of chemical functionalization treatment on unsaturated carbon atoms at the entrance of a SWCNT was explored. The chemical functionalisation treatment with hydroxyl groups can effectively reduce the critical pressure barrier and facilitate water molecules to invade a SWCNT. Conversely, the hydrogen groups can intensify the non-wetting ability of a SWCNT. In addition, the hydrogenated entrance system is of higher recovery performance under dynamic loading, while the system with hydroxylated entrance shows poor performance. The observed unique mechanisms provide a possible method in energy absorption and conversion.
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