UTECH Europe 2024

Schrödinger is excited to be participating in UTECH Europe 2024 taking place on April 23rd – 25th in Maastricht, Netherlands. Join us for a presentation by Irene Bechis, Senior Scientist I at Schrödinger, titled “Predicting critical properties of classical and non-isocyanate polyurethanes with efficient molecular dynamics simulations.” Stop by booth P41 to speak with Schrödinger scientists.

Date/Time:
April 24th | 10:45am – 11:00am

Location:
Auditorium 2

Abstract:
Polyurethanes (PU) belong to a highly adaptable group of polymers. Their thermophysical and mechanical properties can be tuned via monomer chemistry and processing conditions, making them suitable for various applications like foams, adhesives, and coatings. Nevertheless, there is a growing concern related to the toxicity of isocyanates and their precursors which are employed in PU synthesis. This concern is driving the industry towards exploring new avenues, seeking eco-friendlier alternatives that do not rely on isocyanates while still retaining the essential properties of PU.

Particle-scale simulations can be a powerful tool for new polymer development. They can link the precursor chemistry to the polymer properties, and can be leveraged to derive useful structure-property relationships or to test new monomer chemistries in silico. This approach can accelerate the development of new materials, either by uncovering promising candidates or by eliminating underperforming ones before subjecting them to laboratory testing. Here, we demonstrate how molecular simulations enable the study of classic PUs as well as newer non-isocyanate polyurethanes (NIPU), capturing the influence of monomer chemistry, monomer ratio or cross-linking saturation on important bulk polymer properties such as thermophysical or mechanical properties.

Importantly, the approach presented has a high degree of automation, which makes it accessible to both expert modelers and non-modellers and enables efficient exploration of large chemical spaces.