WEB Multiscale Simulation Framework for functional PolymersTuesday (22.09.2020) 17:20 - 17:35 P: Processing and Synthesis 1 Part of:
For functional materials, the multiscale modeling of material structures and morphologies is of increasing importance. The consideration of mechanically coupled property changes and the calculation of atomistic material parameters play a key role. Based on this idea, a methodology for the multi-scale description of the behavior of piezoresistive polymers is presented.
Specifically, we consider their application as strain gauges on complex component surfaces. Thus, an isotropic strain determination in stress-increased surface areas shall be guaranteed. Exemplarily, we focus on Poly-3,4-ethylenedioxythiophene (PEDOT) based polymers.
Our multiscale approach consists of four steps. In the first step, the force field parameters are determined with ab initio methods. Then molecular dynamics based load simulations follow. The electrical resistance depends on the change of distances between molecules during loading. Finally, finite element simulations are used to describe the behaviour of the interface between the polymer film and the surface of the component.
Our methodology can be used to optimize existing piezoresistive polymers and predict the properties of new materials.