These scripts demonstrate the ability of one-dimensional formulations to reproduce the axial strain field of tensile single-walled carbon nanotubes (SWCNTs). The LAMMPS scripts return the molecular mechanics solution for some armchair and zigzag SWCNTs, while the Matlab scripts compute the numerical solution of a one-dimensional integro-differential tensile rod by B-spline finite elements. By using the proper set of nonlocal parameters, it is possible to correctly capture size and chirality effects observed in the axial strain profile computed with molecular mechanics.

Reference
M. Malagù, E. Benvenuti and A. Simone. “One-dimensional nonlocal elasticity for tensile single-walled carbon nanotubes: A molecular structural mechanics characterization“. European Journal of Mechanics: A-Solids, 54:160–170, 2015. http://www.sciencedirect.com/science/article/pii/S0997753815000698

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(12,12) armchair SWCNT (20,0) zigzag SWCNT

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2015-08-03
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