A Computational Approach for the Molecular Rheology and Structure Formation in Self-Assembling Polymeric Materials
A central challenge in development of coarse-grained modeling approaches for self-assembling soft matter is that of capturing the wide spectrum of spatial and temporal scales associated with the underlying collective behavior. In particular, recent efforts have sought to develop coarse-graining strategies capable of predicting the non-equilibrium behavior of entangled polymeric materials. In this talk I will present our efforts into the development of a molecular-based, coarse-grained simulation approach for the description of entangled polymer melts. Our approach is capable of describing quantitatively the linear response of pure homopolymers and blends, the non-linear rheology of highly entangled systems, and the dynamics of block polymers. Preliminary results regarding the aggregation of block polymers into micelles, and their evolution into complex polymersomes will be presented.
Cm-Bio 1-29 Ramirez-Hernandez flyer