The effect of chemical functionalisation on nanoporous energy absorption system

JH Pu and GX Li and GH Tang and HY Sun and D Niu, MOLECULAR SIMULATION, 43, 1442-1447 (2017).

DOI: 10.1080/08927022.2017.1319057

The mechanism of water infiltration into a single-walled carbon nanotube (SWCNT) was investigated based on the molecular dynamics simulation. The influence of chemical functionalisation 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.

Return to Publications page