Application of atomistic simulations to create a Quantitative Structure Property Relationship (QSPR) for predicting the environmental stress cracking of amorphous thermoplastics

点击翻译按钮获取中文摘要

The aim of the research project is to establish a Quantitative Structure Property Relationship using atomistic simulation to predict the environmental stress cracking of amorphous thermoplastics.In their application, plastic components come into contact with a large number of liquid environmental media, which can significantly influence their properties. This influence can currently not or only insufficiently be considered in the component design, whereby the functional fulfillment of technical plastic components is endangered. The influence of the ambient medium on the material is very diverse and usually acts on the atomistic scale. The most frequent cause of failure is the so-called environmental stress cracking, which describes the premature failure of a polymeric material under mechanical load with simultaneous exposure to a liquid environmental medium. It is characteristic that the stress leading to failure can sometimes be well below the mechanical load limits without media influence.The consideration of the media influence during component development is currently mainly met with time- and cost-intensive experiments, which have to be carried out for every possible plastic/media combination. This motivates the planned project, which aims at the development and validation of a mathematical model for the combination of different material properties with the resulting ageing behaviour regarding the environmental stress cracking. For the construction of this mathematical model, which is called Quantitative Structure Property Relationship, atomistic simulations are mainly used in the form of molecular dynamics simulations in order to be able to represent the mentioned influence of the medium on the atomistic scale.