Abstract:A methodology for predictive kinetic self-assembly modeling of bottom-up chemical
synthesis of nanographene is proposed. The method maintains physical transparency in
using a novel array format to efficiently store molecule information and by using
array operations to determine reaction possibilities. Within a minimal model
approach, the parameter space for the bond activation energies (i.e. molecule
functionalization) at fixed reaction temperature and initial molecule concentrations
is explored. Directed self… Show more
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