Abstract
Nitramine compounds are typical high-energy-density materials (HEDMs) and are widely used as explosives because of their superior explosive performance over conventional energetic materials. In this work, the thermal properties of 1-nitropiperidine (NPIP), 1,4-dinitropiperazine (DNP), and 1,3,5-trinitro-1,3,5-triazinane (RDX) were investigated from quantum mechanics (QM) and reactive force field (ReaxFF) molecular dynamics simulations. We found that the bond dissociation energy of the N-NO2 bond, heat of formation, released energy, produced fragments, and oxygen balance are closely related to the incremental nitramine group. The nitramine group has a significant effect on the energetic performance of these nitramine compounds. In addition, the increase of the nitramine group will improve thermal decomposition activity, promote the generation of small molecules, and restrain the formation of carbon clusters. We hope that this work can shed new light on the design of energetic materials.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
