Stability, electronic properties, and decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystals with different vacancy defects-Reference-Cited by-同舟云学术

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Stability, electronic properties, and decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystals with different vacancy defects

Published:2024 Issue:27 Volume:26 Page:3643-3652
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Mei Mengyun¹,Sun Zijian¹,Ji Jincheng²,Zhu Weihua¹^ORCID

Affiliation:

1. Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

2. College of Chemical Engineering and Pharmacy, Jingchu University of Technology, Jingmen 448000, China

Abstract

The effects of vacancies on the energies, electronic properties and thermal decomposition mechanisms of LLM-105 crystal were investigated by theoretical studies.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CE/D4CE00371C

Reference36 articles.

1. Formation mechanism of liquid inclusions in dicumyl peroxide crystals

2. Molecular dynamics study on the effect of metal ion doping on the performance of HMX

3. Vacancy-induced initial decomposition of condensed phase NTO via bimolecular hydrogen transfer mechanisms at high pressure: a DFT-D study

4. Dynamic Responses and Initial Decomposition under Shock Loading: A DFTB Calculation Combined with MSST Method for β-HMX with Molecular Vacancy

5. Molecular Dynamics Simulation of the Influence of RDX Internal Defects on Sensitivity

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