Shear deformation characteristics of single walled carbon nanotube with water interactions by using molecular dynamics simulation

• Shear elastic response of CNTs interacting with water.
• Shear elastic properties depend on aspect ratio, chirality and defects.
• Findings from this study hold key promise for design of nano-fluidic devices.

The mechanical properties of single walled carbon nanotube (SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The elastic properties of carbon nanotubes (CNTs) in a biological/fluidic medium such as water are critical for its key role in determining the lifetime and stability of CNT based nano-fluidic devices. The effect of chirality, defects and the density of water encapsulation is studied by subjecting the SWCNT to shear loading. The findings show that the interaction of water molecules and defect density and distribution will reduce the mechanical strength of SWCNT. We also conducted studies on the mechanical response of free standing and water submerged capped SWCNTs filled with water molecules under axial shear loading. We find that the mechanical strength of the water encapsulated SWCNTs is affected by the density of water encapsulation. Our findings and conclusions obtained from this paper is expected to further compliment the potential applications of CNTs as promising candidates for applications in nano-biological and nano-fluidic devices.