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Modeling Self-assembled Hydrogel Scaffold for Hydrogen Generation

Scaffold for Hydrogen Generation

Snapshot of the Coarse Grain Simulations

Supramolecular self-assembly systems
had enormous opportunities in energy-related applications. However, the
structures and dynamics were not always understood. In a collaboration between
Olvera lab and Stupp lab under NU MRSEC Superseed, one perylene monoimide
amphiphile based self-assembly system was investigated. The system formed
finite-width nano-ribbons, which evolved into a hydrogel scaffold. The scaffold
proved to be a suitable host for catalytic hydrogen generation. Multiscale
molecular dynamics simulations, together with analytical and numerical modeling
were constructed for analysis. The width and the shape of the ribbons were
correlated with the molecule’s inherent molecular interactions and the strength
of external dielectric environment.