Tailoring Morphologies and Properties of Soft Materials: Insight From Modeling and Simulation

In my Ph. D. and postdoctoral research, soft materials have been studied using modeling and simulation ranging from all-atom to mesoscopic scales. The results of my research provide a way of understanding the experimental phenomena, predicting the characteristics of soft materials, and tailoring their molecular structures towards optimal system properties. In my poster presentation, several examples of my past and current projects will be presented, such as (1) binding strength and conformation of peptides on metal surfaces investigated using all-atom and coarse-grained simulation; (2) mechanical properties of polymer/CNT composites evaluated using all-atom force field simulation, (3) directed self-assembly of block copolymers using Monte Carlo simulation and time dependent Ginzburg-Landau theory, and (4) hybrid force field and model for the study of interfacial properties. Future challenges and my research plans will be also discussed in the poster session.