A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Kohei Shimamura, Masaaki Misawa, Ying Li, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, Priya Vashishta

    Research output: Contribution to journalArticlepeer-review

    10 Citations (Scopus)


    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10-13 s from the passage of shock front, lateral collision produces NO2 via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10-12 s, shock normal to multilayers becomes more reactive, producing H2O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

    Original languageEnglish
    Article number231903
    JournalApplied Physics Letters
    Issue number23
    Publication statusPublished - Dec 7 2015

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)


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