The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy-Reference-Cited by-同舟云学术

The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy

Published:2024 Issue:17 Volume:26 Page:2322-2332
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Shi Lu¹^ORCID,Duan XiaoHui²^ORCID,Li Hongzhen³^ORCID

Affiliation:

1. College of Chemistry and Chemical Engineering, Mianyang Teachers' College, Mianyang, Sichuan 621000, China

2. Key Laboratory of Environment-friendly Energy Materials, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China

3. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, Sichuan 621900, China

Abstract

This work employed variable-temperature THz spectroscopy to analyze the structural evolution of host–guest energetic CL-20/H2O2 and CL-20/H2O solvates, as well as the mechanism of intermolecular interactions using DFT calculation and MD simulation.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CE/D3CE01310C

Reference37 articles.

1. Structural evolution of CL-20/DNB cocrystals at high temperature: Phase transition and kinetics of thermal decomposition

2. Surface-Induced Thermal Decomposition of Energetic Cocrystal CL-20/MTNP Based on In Situ Morphology and Crystal Structure Characterizations

3. Isothermal structural evolution of CL-20/HMX cocrystals under slow roasting at 190 °C

4. 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

5. A complete thermal decomposition mechanism study of an energetic‐energetic CL‐20/DNT cocrystal at different extreme temperatures by using ReaxFF reactive molecular dynamics simulations