Mechanical properties of phenine nanotubes

Phenine Nanotubes (PhNT) are cylinder-shaped molecules synthetized from 1,3,5-trisubstituted benzene ring building blocks that can form tubular segments of different sizes. Small nanotube have been recently synthetized, and efforts being made to increase the nanotubes’ length by adding more “phenine” units. To authors’ best knowledge, a complete characterization mechanical properties these nanotubes has not yet accomplished. In this work, Reax AIREBO forcefields were used model armchair zigzag PhNTs Molecular Dynamics simulations employed determine their for tensile, compressive, bending twisting loadings. It was found much lower Young’s modulus (about 30%) tensile strengths 45%) than carbon (CNTs), but endure longer strains without breaking apart. Although possessing stiffness CNTs, PhNT highly flexible sidewalls due superior porosity, therefore withstand higher angles twist bend bonds. This extra flexibility; extended porosity; possibility heteroatom doping reasonable strength, make very promising candidates wide range applications, such as sensing, ionic transistors or molecular sieving. Finally, brief study on application elastic continuum shell formulas predict critical stress (compression), moment (bending) torque (twisting) is also presented.