Structure and Mechanics of Semi-Crystalline Polymers: Coarse-Grained Simulation and Theory

Semi-crystalline polymers are a class of polymers which have interconnected crystalline and non-crystalline (amorphous) regions in their microstructure and are used in applications ranging from piping to photovoltaics to food packaging due to their favorable mechanical, wear, electronic, and barrier properties. Despite their near-ubiquitous use, our understanding of semi-crystalline polymer microstructure (morphology/topology) and its connection to macroscopic mechanical properties is far from complete. Many past theoretical studies have attempted to explain semi-crystalline morphology with varying degrees of success, but recent experimental studies are challenging some of these theoretical explanations. In this talk, we will highlight our attempts to use modern molecular simulation and theory techniques to better understand the morphology-mechanics connection in semi-crystalline polymeric materials. This study expands our understanding of a large-class of polymeric materials and will improve material scientists’ and synthetic chemists’ ability to create semi-crystalline polymeric materials with optimal and targeted properties.