Atomistic finite elements applicable to solid polymers

A three-dimensional atomistic finite element approach is presented. Two types of elements are established: chemical bond and van der Waals bond. The stiffness matrices of these elements are established based upon relations between bond deformations and restoration forces or moments. Once element stiffness matrices are established, a procedure, similar to conventional finite element analysis, can be employed to assemble a global stiffness matrix. Thus, one can derive relations between atomistic displacement and force. The new approach can be employed for both static and dynamic analysis. In order to demonstrate the approach, the deformation of an idealized polymer field is simulated: the stress–strain curve is derived and the progressive development of damage and failure is observed step by step.