One-dimensional nonlocal elasticity for tensile single-walled carbon nanotubes: A molecular structural mechanics characterization

• A local/nonlocal integro-differential formulation is used to model tensile SWCNTs.
• An atomistically based kernel is considered.
• Nonlocal parameters are estimated from molecular structural mechanics simulations.
• Nonlocal parameters vary with SWCNTs diameter and chirality.

The parameters required for modeling tensile single-walled carbon nanotubes (SWCNTs) with a nonlocal rod model are estimated. Molecular structural mechanics (MSM) simulations are carried out for the mechanical analysis of SWCNTs with different diameter, length and chirality. Representative axial strain fields are then used in a parameter estimation procedure as reference solutions to tailor a nonlocal rod model. Obtained nonlocal parameters are further validated by comparing the total strain energy of MSM reference solutions and corresponding nonlocal rod solutions. The effect of size and chirality on the optimal value of the estimated parameters is discussed in details. Analytical relations between nonlocal parameters and geometry of the SWCNTs are obtained.

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