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...

Descripción completa

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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8400475/
https://www.ncbi.nlm.nih.gov/pubmed/34443396
http://dx.doi.org/10.3390/molecules26164808

Ejemplares similares