Mesoscopic model for dynamic simulations of carbon nanotubes

A mesoscopic model is developed for static and dynamic simulations of nanomechanics of carbon nanotubes sCNTsd. The model is based on a coarse-grained representation of CNTs as “breathing flexible cylinders” consisting of a variable number of segments. Internal interactions within a CNT are described by a mesoscopic force field designed and parameterized based on the results of atomic-level molecular dynamics simulations. The radial size of the CNTs and external interactions among multiple CNTs and molecular matrix are introduced through a computationally efficient “virtual surface” method that does not require explicit representation of the CNT’s surfaces. The mesoscopic model is shown to reproduce well the dynamic behavior of individual CNTs predicted in atomistic simulations at a minor fraction of the computational cost.