A Novel Atomistic-Continuum Coupling Method for Amorphous Polymers at Finite Temperature

Abstract

A new simulation technique, based on the Arlequin framework and the Anchor Point method, is presented for concurrently coupling atomistic and continuum domains at finite temperatures with focus on all-atom molecular representations of thermosetting polymers. The method is derived and then benchmarked using a tensile test on a single graphene sheet. Next, the method is applied to simulate a uniaxial tensile test on a bar of thermosetting polymer (EPON-862 with crosslinking agent DETDA). For the polymer, the first case studied is at a temperature of 1 K in order to reduce thermal oscillation of atoms. Subsequently, results are obtained at 300K, showing large thermally induced oscillations in the system. Work is underway to mitigate this problem.

Full Paper