Molecular Engineering for Mechanically Resilient and Stretchable Electronic Polymers and Composites

The ability to predict the mechanical properties of organic semiconductors is of critical importance for roll-to-roll production and thermomechanical reliability of organic electronic devices. This research describes the use of coarse-grained molecular dynamics simulations to predict the density, tensile modulus, Poisson ratio, and glass transition temperature for poly(3-hexylthiophene) (P3HT) and its blend with C60. In particular, it is shown that the resolution of the coarse-grained model has a strong effect on the predicted properties.