Project Goal:
The main goal was to accelerate the material development of thermosetting resin systems based on renewable raw materials using computer-assisted molecular dynamics simulation (MDS).
Project Results:
In this project, a novel molecular simulation technique was employed to track the polymerization of an epoxy resin cross-linked with an acid anhydride curing agent.
To achieve this, the polymerization of two epoxy resins was investigated both in laboratory experiments and molecular simulations. These resins were a biobased epoxidized plant oil and a standard epoxy resin based on Bisphenol-A, cross-linked with an acid anhydride curing agent at 100 °C. We used a simulation technique that, unlike classical molecular simulations, calculated with a new algorithm determining the probability of two molecules connecting or reacting within a certain distance.
The respective distance and probability are adjustable parameters that were tuned to replicate the same volume change during polymerization as in the experiment. To determine shrinkage during curing, a method for measuring the contact angle was modified and further developed.
With MDS, we were able to demonstrate that, when the parameters are correctly set, molecular simulations can provide realistic polymer models for biobased resins. Based on these models, (thermo-)mechanical properties such as glass transition temperature, curing shrinkage, and modulus of elasticity can be calculated. Consequently, novel, not yet synthesized polymer formulations can be computationally tested, significantly supporting the discovery of new high-performance polymer systems.
Funding Program:
EFRE- Regional Impulse Funding
Project Management:
Wood K plus
Duration:
1.5 years (09/2021 – 03/2023)
Consortium:
Alpen-Adria-Universität Klagenfurt, Wood K plus
EFRE Link: http://www.efre.gv.at
This project is co-financed by the EFRE Europäischen Fonds für regionale Entwicklung.
