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

    研究成果査読

    10 被引用数 (Scopus)

    抄録

    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.

    本文言語English
    論文番号231903
    ジャーナルApplied Physics Letters
    107
    23
    DOI
    出版ステータスPublished - 12月 7 2015

    ASJC Scopus subject areas

    • 物理学および天文学(その他)

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