Special Chemical Engineering Seminar

In the past century, tailoring the mechanical properties of polymers transformed the economies of the world.  In the next century, tailoring the charge-functional properties of soft materials (e.g. electronic and ionic conduction) has the potential to do the same.  In this talk, I will describe the critical role that multiscale modeling—from the atomistic to the mesoscale--plays in the design, characterization, and optimization of charge transporting soft materials.  First, I will detail the integration of classical, quantum-chemical, and graph-theoretic techniques to characterize both self-assembly and electronic transport in disordered organic semiconductors.  Second, I will describe a novel computational technique, electronic coarse-graining, that utilizes machine learning to endow coarse-grained molecular models with conformationally dependent electronic structure.   Finally, I will conclude with a brief outlook on the critical integration of classical and quantum-mechanical models in studying emerging classes of charge-functional polymers.