Reaction Mechanism of Embedding Oxidizing Small Molecules in Energetic Materials to Improve the Energy by Reactive Molecular Dynamics Simulations

2019 ◽  
Vol 123 (48) ◽  
pp. 29144-29154 ◽  
Author(s):  
Yiwen Xiao ◽  
Lang Chen ◽  
Deshen Geng ◽  
Kun Yang ◽  
Jianying Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Energetic Materials ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

ACS Catalysis ◽  
2021 ◽  
pp. 11626-11638
Author(s):  
Carola Jerves ◽  
Rui P. P. Neves ◽  
Maria J. Ramos ◽  
Saulo da Silva ◽  
Pedro A. Fernandes
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Degrading Enzyme ◽  
Dynamics Simulations
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