Formation and growth mechanisms of natural metastable twin boundary in crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a computational study-Reference-Cited by-同舟云学术

Formation and growth mechanisms of natural metastable twin boundary in crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a computational study

Published:2015 Issue:105 Volume:5 Page:86041-86049
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Liu Zhichao¹²³⁴,Wu Qiong¹²³⁴,Zhu Weihua¹²³⁴,Xiao Heming¹²³⁴

Affiliation:

1. Institute for Computation in Molecular and Materials Science and Department of Chemistry

2. Nanjing University of Science and Technology

3. Nanjing 210094

4. China

Abstract

The twin boundary (TB), a typical planar defect, occurs naturally in molecular explosives and manipulates their sensitivities to external stimuli.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/RA/C5RA15324G

Reference38 articles.

1. Investigation of hot spot characteristics in energetic crystals

2. Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane)

3. Effects of Defects on Thermal Decomposition of HMX via ReaxFF Molecular Dynamics Simulations

4. Rapid Materials Degradation Induced by Surfaces and Voids: Ab Initio Modeling of β-Octatetramethylene Tetranitramine

5. Surface-Accelerated Decomposition of δ-HMX

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects;CrystEngComm;2024

2. Twin BiSbO4 nanoseeds with {0 1 0}-exposed facets: Facile synthesis and excellent photocatalytic degradation of DDT in highly and long-term contaminated soil;Chemical Engineering Journal;2023-06

3. Structural stability and initial decomposition mechanisms of BTF crystals induced by vacancy defects: a computational study;CrystEngComm;2022

4. Recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals;CrystEngComm;2022

5. Quantum chemical investigations of reaction mechanism;Theoretical and Computational Chemistry;2022