The Stabilization Mechanisms of CL-20 Crystals by Intercalation of Graphene Oxide Coated with Polydopamine

Hexaazaisowurtzitane (CL-20) is a high-energy-density compound with poor thermal stability, which hinders its application in composite energetic systems. A bi-interface structure of polydopamine-coated graphene oxide (GO@PDA) is shown to markedly improve thermal stability compared with pristine CL-20 and single-layer coatings. Reactive molecular dynamics simulations enhanced by a neural network potential (NNP) reveal that the delayed onset of decomposition arises from suppressed NO₂ release and altered spatial density distribution, while interfacial −OH and −COOH groups consume intermediates, redirect decomposition pathways, and inhibit autocatalytic chain reactions. This dual-modulation mechanism produces controlled energy release, reduced mechanical sensitivity, and a more gradual decomposition profile. The findings demonstrate the potential of interfacial nanostructures to regulate the thermal response of energetic crystals and suggest a generalizable strategy for enhancing the stability and safety of functional energetic composites.