Development of a 6-node FE based on molecular mechanics

A surface finite element was developed based on the Brenner Molecular Potential formulation. Each element includes all molecular interactions within its domain. The equivalent ''total'' and ''tangential'' stiffness matrices are formulated analytically and are used to assembly the equivalent stiffness of the whole nanotube. The response of the nanotube is subsequently predicted using a nonlinear FE solver, in this case, the Newton-Raphson technique.

Carbon nanotube modeled with a 6-node FE and resultant predictions of its mechanical response to: (a) axial loading (both tension and compression), and (b) in bending and shear.

The electromechanical coupling of CNTs has been studied using elements of the Tight-Binding Theory. The research has been focused on variation of the electrical resistance/conductance of a CNT subjected to uniform axial load inside an electric field.