A structural mechanics study of single-walled carbon nanotubes generalized from atomistic simulation

摘要: A new structural mechanics model is developed to closely duplicate the atomic configuration and behaviours of single-walled carbon nanotubes (SWCNTs). The SWCNTs are effectively represented by a space frame, where primary secondary beams used bridge nearest next-nearest atoms, mimic energies associated with bond stretching angle variation, respectively. elastic properties frame components generalized from molecular dynamics (MD) simulation based on an accurate ab initio force field, numerical analyses tension, bending, torsion carried out nine different SWCNTs. space-frame also duplicates buckling in bending. In addition, repeating same process continuum shell beam models, section parameters fitted MD benchmark experiments. As application, all three models employed study thermal vibration SWCNTs, excellent agreements found. present analysis systematic attempt fit SWCNT for several basic deformation modes applicable variety may be simulate overall at much larger length- timescales than pure analysis.