The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon.

Zheng-Hua He, Yao-Yao Huang, Guang-Fu Ji, Jun Chen, Qiang Wu

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In one paragraph

Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

5 authors.

Zheng-Hua HeNational Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China.ORCID 0000-0002-5764-5972

Yao-Yao HuangNational Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China.

Guang-Fu JiNational Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China.

Jun ChenNational Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China.

Qiang WuNational Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China.

Funding

National Key Laboratory Foundation of Shock Wave and Detonation Physics 2021JCJQLB05702National Natural Science Foundation of China 11902307

6 · The paper itself

Abstract

The structure and properties of nano-carbon materials formed in explosives detonation are always a challenge, not only for the designing and manufacturing of these materials but also for clearly understanding the detonation performance of explosives. Herein, we study the dynamic evolution process of condensed-phase carbon involved in 2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) detonation using the quantum-based molecular dynamics method. Various carbon structures such as, graphene-like, diamond-like, and "diaphite", are obtained under different pressures. The transition from a C sp

Indexed as

Explosive AgentsGraphiteCarbonCell NucleusTrinitrobenzenesCarbonExplosive AgentsGraphiteTrinitrobenzenescarbon sp2- to sp3-hybriddiamond-like nucleusmicroscopic structure propertiesmolecular dynamics simulationnucleation mechanism

Identifiers

PMID37628750

DOI10.3390/ijms241612568

PMCPMC10454052

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