Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations-Reference-Cited by-同舟云学术

Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations

Published:2023 Issue:5 Volume:25 Page:3799-3805
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Jiang Jun¹,Wang Hao-Ran¹,Zhao Feng-Qi²,Xu Si-Yu²,Ju Xue-Hai¹^ORCID

Affiliation:

1. Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China

2. Laboratory of Science and Technology on Combustion and Explosion, Xi’an Modern Chemistry Research Institute, Xi’an 710065, P. R. China

Abstract

To obtain atomic-level insights into the decomposition of 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB) under different stimulations, this study applied reactive molecular dynamics simulations to illustrate the effects of thermal and shock stimuli on the TNTNB crystal.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05509K

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