3 years ago

Multiple Reaction Pathways in Shocked 2,4,6-Triamino-1,3,5-trinitrobenzene Crystal

Multiple Reaction Pathways in Shocked 2,4,6-Triamino-1,3,5-trinitrobenzene Crystal
Ken-ichi Nomura, Subodh C. Tiwari, Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano
Detonation processes probed with atomistic details have remained elusive due to highly complex reactions in heterogeneous shock structures. Here, we provide atomistic details of the initial reaction pathways during shock-induced decomposition of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) crystal using large reactive molecular dynamics simulations based on reactive force fields. Simulation results reveal the existence of three competing intermolecular pathways for the formation of N2. We also observe the formation of large nitrogen- and oxygen-rich carbon aggregates, which delays the release of final reaction products.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b05253

DOI: 10.1021/acs.jpcc.7b05253

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.