Anisotropic structure deformation of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure: vibration spectra calculation and resolution based on AIMD simulation-Reference-Cited by-同舟云学术

Anisotropic structure deformation of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure: vibration spectra calculation and resolution based on AIMD simulation

Published:2023 Issue:46 Volume:25 Page:31928-31935
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Huang Yao-Yao¹²,He Zheng-Hua¹^ORCID,Ji Guang-Fu¹

Affiliation:

1. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China

2. Hypervelocity Aerodynamics Institute, China Aerodynamics Research and Development Center, Mianyang 621000, Sichuan, China

Abstract

The phase transition mechanism of β-HMX under high pressure is studied by AIMD simulation combined with dynamic spectra calculation, and the corresponding relationship between microscopic sturcture and spectral signal is constructed.

Funder

National Natural Science Foundation of China

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/D3CP03422D

Reference39 articles.

1. Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives

2. Ultrafast Shock Compression and Shock-Induced Decomposition of 1,3,5-Triamino-2,4,6-trinitrobenzene Subjected to a Subnanosecond-Duration Shock: An Analysis of Decomposition Products

3. Surface-Accelerated Decomposition of δ-HMX

4. Thermal analysis of the phases of HMX using X-ray diffraction

5. β → δ phase transition and initial decomposition of HMX nanoparticle from reactive molecular dynamics simulations

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