Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential-Reference-Cited by-同舟云学术

Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential

Published:2022 Issue:42 Volume:24 Page:25885-25894
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chu Qingzhao¹^ORCID,Chang Xiaoya¹,Ma Kang²,Fu Xiaolong³,Chen Dongping¹

Affiliation:

1. State Key Laboratory of Explosion Science and Technology, Beijing, 100081, China

2. Beijing Institute of Electronic System Engineering, Beijing, 100143, China

3. Xi’an Modern Chemistry Research Institute, Xi’an, 710065, China

Abstract

A neural network potential (NNP) is developed to investigate the complex reaction dynamics of 1,3,5-trinitro-1,3,5-triazine (RDX) thermal decomposition.

Funder

National Natural Science Foundation of China

State Key Laboratory of Explosion Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP03511A

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4. Thermal decomposition of solid RDX begins with nitrogen-nitrogen bond scission

5. Infrared multiphoton dissociation of RDX in a molecular beam

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