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ii addition to defect concentration, the location of defects in SWCNT will also affect the mechanical properties of water submerged SWCNT. For the case of capped SWCNTs, it was found that the concentration of water molecule encapsulated inside the SWCNT strongly affects the elastic properties of the SWCNT. Another study involved the transport characteristics of water molecules in CNTs using MD simulation. The transport properties of water molecules in a nano-scale channel such as CNTs is critical for its key role in designing the next generation CNT based nanofluidic devices. The effect of channel diameter, defects and the inter-layer spacing on the transport of water molecules is studied by subjecting the flow of water molecules through CNTs under pressure. The findings show that the efficiency of water transport can be improved by deploying bigger SWCNTs that have wide channel diameter. It was however found that defects in the nano-fluidic system will reduce the transport efficiency of water molecules. The results also show that the inter-layer spacing in a double-walled CNTs (DWCNTs) has a significant influence on the transport efficiency of water molecules. The investigations and conclusions obtained from this thesis is expected to further compliment the potential applications of CNTs in nano-fluidics and NEMS devices.

Computer simulation studies of carbon nanotube and its interactions with water