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Initial Decomposition Mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under Shock Loading: ReaxFF Parameterization and Molecular Dynamic Study

We report a reactive molecular dynamic (ReaxFF-MD) study using the newly parameterized ReaxFF-lg reactive force field to explore the initial decomposition mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under shock loading (shock velocity >6 km/s). The new ReaxFF-lg parameters were trained from ma...

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Detalles Bibliográficos
Autores principales:	Du, Lixiaosong, Jin, Shaohua, Nie, Pengsong, She, Chongchong, Wang, Junfeng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8400475/ https://www.ncbi.nlm.nih.gov/pubmed/34443396 http://dx.doi.org/10.3390/molecules26164808

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