Stress cracking QSPR – Development of a quantitative structure-activity relationship for the prediction of environmental stress cracking of amorphous thermoplastics

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07.04.2025 | Awards
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Quantitative structure-activity relationship for the prediction of environmental stress cracking of amorphous thermoplastics

The aim of the research project is to develop a quantitative structure-property relationship (QSPR) using atomistic simulations to predict the environmental stress cracking of amorphous thermoplastics.

The aim of the research project is to establish a quantitative structure-activity relationship using atomistic simulations to predict the environmental stress cracking of amorphous thermoplastics.

Spannungsrissbildung Eng — Procedure for establishing the quantitative structure-property relationship

Plastic components come into contact with a variety of liquid environmental media during their use, which can significantly influence their properties. This influence cannot currently be taken into account in the component design, or only to an inadequate extent, which jeopardises the functional performance of technical plastic components. The influence of the ambient medium on the material is very diverse and usually has an effect on the atomistic scale. The most common cause of failure is so-called environmental stress cracking, which describes the premature failure of a polymer material under mechanical stress with simultaneous exposure to a liquid ambient medium. It is characterised by the fact that the stress leading to failure can sometimes be well below the mechanical load limits without the influence of the medium.

Currently, the consideration of the influence of media in component development is mainly based on time-consuming and cost-intensive experiments that have to be carried out for every possible plastic/media combination. This is the motivation for the planned project, which aims to develop and validate a mathematical model to link various material properties with the resulting ageing behaviour with regard to environmental stress cracking.

Atomistic simulations, mainly in the form of molecular dynamics simulations, are used to construct this mathematical model, which is referred to as a quantitative structure-activity relationship, in order to be able to depict the desired influence of the medium on the atomistic scale.

Project data and funding

We would like to thank the DFG for funding the project (funding reference HO 4776/83-1) and the project partners for their cooperation.
Project duration: 01/2024 – 12/2025