Molecular Dynamics Insight into the Evolution of Al Nanoparticles in the Thermal Decomposition of Energetic Materials

2020 ◽  
Vol 124 (19) ◽  
pp. 10783-10792
Author(s):  
Weizhe Hao ◽  
Gang Li ◽  
Liangliang Niu ◽  
Ruijun Gou ◽  
Chaoyang Zhang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Energetic Materials ◽  
Al Nanoparticles ◽  
Insight Into

scholarly journals Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

2015 ◽  
Vol 3 (22) ◽  
pp. 12044-12050 ◽  
Author(s):  
Cai-Chao Ye ◽  
Qi An ◽  
Tao Cheng ◽  
Sergey Zybin ◽  
Saber Naserifar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Reaction Mechanism ◽  
Energetic Materials ◽  
Quantum Molecular Dynamics

A variety of initial reactions are favorable for MTO and MTO3N, two possible candidates for green energetic materials.

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

2021 ◽  
Vol 125 (34) ◽  
pp. 18588-18596
Author(s):  
Lorena Alzate-Vargas ◽  
Samuel M. Blau ◽  
Evan Walter Clark Spotte-Smith ◽  
Srikanth Allu ◽  
Kristin A. Persson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reactions ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Insight Into
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