Mechanical properties of phenine nanotubes

Abstract

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