Development and optimisation of a program package for simulations of strained polymer networks – CHEMBREAK


Prof. Dr. Ana-Sunčana Smith
Professur für Theoretische Physik, PULS-Group
Friedrich-Alexander-Universität Erlangen-Nürnberg

Project Overview

Epoxy thermosets are critical structural polymers where a deeper understanding of fracture mechanisms could enable enhanced formulations. The primary goal of this project is to develop a Python library that combines advanced highly parallel simulation software packages with in-house processing and analyzing tools into an entire computational workflow. In particular, we will integrate our ChemBreak software developed under DFG funded GRK FRASCAL 2423. The resulting library will allow the user to perform a chain of computations from parametrizing new reactants, performing the crosslinking, to mechanical testing of the so-prepared epoxy polymer at the molecular scale. In close collaboration with NHR@FAU we want to put special emphasis on implementing and exploring possible ways of improving HPC performance. By revealing atomic-level failure mechanisms, the advanced simulations will aid discovery of epoxy systems with engineered properties. The software tool is expected to attract significant interest in the community where crosslinking and fracture simulations of polymers at the molecular level are becoming a powerful tool for in-silico testing of new hypothetical formulations.