Ultalight aerogels from protein aggregate pyrolysis – experiments and ReaxFF simulations
The integration of two-dimensional (2D)-graphene (G) and one-dimensional (1D) carbon fibers (CF) has excellent potential as a new type of carbon structure. Yet, it remains largely unexplored mainly because of the inability to fabricate such complex architectures straightforwardly. This challenge was recently approached from a multidisciplinary perspective, combining experimental and descriptive/predictive computational chemistry methods based on all-atoms reactive molecular dynamics simulations using the ReaxFF – protein force field. The inspiring principles are the interactions in macromolecular protein aggregates that offer a unique opportunity to design and manufacture complex porous materials without external templates and costly post-processing. Researchers processed egg-white proteins from fresh chicken eggs to fabricate scalable, seamlessly interconnected hierarchical G-CF aerogels with double porosity. Computer models and ReaxFF simulations with the Amsterdam Modeling Suite accurately reproduced those structures and demonstrated, in line with experiments, that such porous morphologies with hierarchical architectures could be used in various applications.
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S. Ozden et al., Egg protein derived ultralightweight hybrid monolithic aerogel for water purification, Materials Today 2022Key conceptsmaterials science pharma Reactivity ReaxFF