Deduction of Macroscopic Material Properties from Molecular MechanicsDynamics Simulations

来源 :US-China NSF Workshop and Summer Institute of Bio-and Nano-M | 被引量 : 0次 | 上传用户:lqtanj
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  Molecular mechanics/dynamics (MM/MD) simulations have been carried on single-walled and double-walled carbon nanotubes (SWCNTs and DWCNTs respectively) to analyze their infinitesimal extensional, torsional, radial expansion/contraction, and bending deformations.Loads are applied either to one wall or simultaneously to both walls of an open-ended DWCNT.These results are compared against those for SWCNTs to determine differences and similarities between responses of SWCNTs and DWCNTs.Also, equivalent continuum structures (ECS) that require the same energy of deformation as the CNTs have been identified and their material properties derived.Furthermore, the buckling modes of ECSs compressed axially have been compared with those of CNTs obtained from MM simulations under identical loading conditions.
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