Abstract: The molecular structural mechanics method is applied in modeling static and dynamical bulking of carbon nanotubes. A carbon nanotube is modeled as a geometrical frame-like structure and a covalent bond among carbon atoms as a frame-like beam,whereas a carbon atom acts as an element node. By using equivalence between the local atomic potential energy and elemental strain energy,the section parameters of the beam can be obtained. Based on the molecular structural model,the finite element model is developed to simulate the static and dynamic buckling behavior and critical buckling strain of single-walled carbon nanotubes under axial compression. The present results are compared with that of the continuum model and molecular dynamics model.