MSE Seminar: Nicholas Jackson, Argonne National Laboratory

Description

Charge-Functional Soft Materials Design via Multiscale Molecular Modeling

      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 polymers.  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.