Plasticisers are one of the most important developments of the 20th century and have become an integral part of our lives today. Many products from the medical, pharmaceutical, hygiene and food sectors, from toys and sports equipment to electronics, automotive, indoor and outdoor applications must be soft and flexible and withstand stress loads without permanent deformation or destruction, even at low temperatures. This requires plasticisers, which are added to plastics, rubbers, resins or solid propellants to make them soft and flexible. Plasticisers are among the most widely consumed chemicals with the largest percentage being used in the production of wires and cables, foils and films as well as wall and floor coverings.

However, the migration of plasticisers from the treated material into adjacent media can have negative consequences: On the one hand, the properties of the treated material can deteriorate due to ageing. On the other hand, the presence of plasticisers in the adjacent media can affect the material properties, the ecosystem or the health of living beings - especially humans. Some plasticisers with an especially beneficial plasticising effect, but with potential health concerns, have consequently been prohibited in the last years. The development of new plasticisers that are both harmless to health and highly effective, as well as the optimization of recipes to form durable, eco-friendly and harmless soft materials and products represents a great challenge with high social relevance.

The lecture will demonstrate how molecular dynamics (MD) simulations can contribute to meeting this challenge. The simulations work at the atomic level and are able to predict the properties of materials based on the calculation of interactions between atoms. This offers the possibility to test new potential plasticisers in-silico for their possible effectiveness and migration behavior before they are even produced in the laboratory, processed into materials or tested for their properties in lengthy tests. The results of a current research project, potentials and challenges will be discussed.