Molecular mechanics in the context of the finite element method

J. Wackerfuß

Pristine and defective carbon nanotube under torsion: Global structural response

Atomic structures, exhibiting a physical dimension in the range of 1-100 nanometers, provide the basis for many novel applications in different fields of nanotechnology. However, before those structures can be applied, their mechanical behaviour has to be understood, so that reliable predictions can be made. In this context numerical methods, simulating the behaviour of atomic structures by using computers, play more and more a decisive role. The finite element method (FEM) provides a reliable mathematical tool, in order to solve typical problems in solid mechanics. In principal this method can also be applied in the context of molecular mechanics. For this purpose the potential functions, describing the interaction between the atoms, have to be embedded into the formalism of the FEM. Thus structural analyses of atomic structures can be performed by using FE-codes. The main focus of this project is placed on the investigation of the mechanical behaviour of carbon nanotubes; in particular their behaviour in the post-critical state.

Defective carbon nanotube under torsion: Deformation process


Wackerfuß, J.: Molecular mechanics in the context of the finite element method, International Journal for Numerical Methods in Engineering, Volume 77, Issue 7, pp. 969–997, 2009

Wackerfuß, J.: Structural Analysis on Nanoscale, PAMM Proceedings in Applied Mathematics and Mechanics, Volume 9, Issue 1, pp. 699–700, 2009