Multiscale Simulation of Semi-Crystalline Polymers to Predict Mechanical Properties

Abstract

A multiscale simulation method for the determination of mechanical properties of semi-crystalline polymers is presented. First, a four-phase model of crystallization of semi-crystalline polymers is introduced, which is based on the crystallization model of Strobl. From this, a simulation on the nanoscale is derived, which models the formation of lamellae and spherulites during the cooling of the polymer by using a cellular automaton. In the solidified state, mechanical properties are assigned to the formed phases and thus the mechanical behavior of the nanoscale is determined by a finite element (FE) simulation. At this scale, simulations can only be performed up to a simulation range of a few square micrometers. Therefore, the dependence of the mechanical properties on the degree of crystallization is determined by means of homogenization. At the microscale, the cooling of the polymer is simulated by a cellular automaton according to evolution equations. In combination with the mechanical properties determined by homogenization, the mechanical behavior of a macroscopic component can be predicted.