Nanomechanics of single walled carbon nanotube with water interactions under axial tension by using molecular dynamics simulation

The mechanical characteristics of single walled carbon nanotube (SWCNT) with surrounding water interactions are studied in this work using molecular dynamics simulation method. The effect of chirality, geometry of the SWCNT and the presence of end caps on water submerged SWCNT is investigated by subjecting the SWCNT to axial tensile loading. The findings show that the presence of surrounding water molecules will reduce the mechanical strength of SWCNT. Our findings also show that the location and concentration of defects will strongly affect the mechanical strength of water submerged SWCNT. Furthermore, the mechanical strength of a nano-fluidic device is investigated by subjecting a free form capped SWCNT filled with varying water concentrations under tensile loading. This study is of paramount importance in the field of nano-biotechnology and we found that the concentration of filled water molecules affect the mechanical properties of SWCNT under tension. Additionally, we also carried out the tensile loading of the water-filled SWCNTs submerged in water for its potential applications in the nano-biotechnology, nano-level drug delivery and nano-level fluid flow. Our findings reveal that although the interaction of surrounding water molecules affects the mechanical properties, the elastic strength and the resistance to mechanical loading is quite exceptional which suggests the SWCNTs to be promising candidates for applications in nano-biological and nano-fluidic devices. (C) 2013 Elsevier B. V. All rights reserved.