ArticleJournal of molecular modeling2026
Interfacial interactions in CL-20/alloy-metal/polymer energetic composites: a molecular dynamics study.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
6 authors.
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Abstract
contextThe interfacial interactions between energetic filler crystals, metallic fuels, and polymer binders govern the mechanical integrity, processing characteristics, and safety performance of polymer-bonded explosives (PBXs). Despite extensive prior investigations of individual binary interfaces, a systematic comparative dataset spanning all three interface classes under a unified computational protocol has not been available, and the effect of alloying additions to aluminum fuels on interfacial adhesion remains unexplored. To address these gaps, molecular dynamics simulations were performed to comprehensively characterize interfacial adhesion and mechanical properties across 23 binary material combinations involving
methodsAll molecular dynamics simulations employed the COMPASS III force field as implemented in the Forcite Plus module of Materials Studio 2023 (BIOVIA, Dassault Systèmes). Interface models were constructed using the Build Layers tool with a
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