Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) on Amphiphilic Block Polymer Solutions

In this talk we will present a new computational method titled ‘Computational Reverse-Engineering Analysis for Scattering Experiments’ or CREASE to interpret the intensity profiles obtained from small angle neutron scattering done on amphiphilic polymer solutions. For a given input comprised of scattering intensity profiles and information about the amphiphilic polymers in solution, CREASE uses a genetic algorithm that outputs the structure of the self-assembled micelles (e.g., core and corona diameters, aggregation number) and then through molecular reconstruction simulations describes the conformations of the amphiphilic polymer chains in the micelle (e.g., blocks’ radii of gyration, chain radii of gyration, monomer concentration profiles). The primary strengths of CREASE are its ability to analyze scattering profiles without an off-the-shelf scattering model and its ability to provide chain and monomer level structural information that is otherwise difficult to obtain from scattering and microscopy alone.