Combining theory and simulations with experiments for design and characterization of macromolecular materials

A. Jayaraman
University of Delaware,
United States

Keywords: molecular modeling, macromolecular materials


In this talk I will highlight one specific project in my group aimed at developing coarse-grained models and computational approaches involving liquid state theory, molecular simulation, and machine learning for designing and characterizing macromolecular materials. Specifically, I will present computationally derived and experimentally validated design rules for non-linear polymer architecture that allows us to tailor the structure and thermodynamics of the nanostructured assemblies along with fundamental insights into the underlying molecular driving forces for self-assembly as a function of polymer architecture. The computational work done by my group in this project is linked to experimental work from the groups of Prof. Karen Wooley at Texas A&M and Prof. Darrin Pochan at University of Delaware via a collaborative project funded by NSF DMREF.