Chemical reactions of a CL-20 crystal under heat and shock determined by ReaxFF reactive molecular dynamics simulations

2020 ◽  
Vol 22 (40) ◽  
pp. 23323-23332
Author(s):  
Fuping Wang ◽  
Lang Chen ◽  
Deshen Geng ◽  
Jianying Lu ◽  
Junying Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations ◽  
First Time

For the first time, different chemical reactions of CL-20 under heat and shock were studied using ReaxFF reactive molecular dynamics.

scholarly journals Tribochemistry: A Review of Reactive Molecular Dynamics Simulations

Lubricants ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 44 ◽  
Author(s):  
Ashlie Martini ◽  
Stefan J. Eder ◽  
Nicole Dörr
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Wear Behavior ◽  
Critical Role ◽  
Solid Surfaces ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Simulation Based ◽  
Dynamics Simulations

Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role in determining friction and wear behavior. One method researchers have used to explore tribochemistry is “reactive” molecular dynamics simulation based on empirical models that capture the formation and breaking of chemical bonds. This review summarizes studies that have been performed using reactive molecular dynamics simulations of chemical reactions in sliding contacts. Topics include shear-driven reactions between and within solid surfaces, between solid surfaces and lubricating fluids, and within lubricating fluids. The review concludes with a perspective on the contributions of reactive molecular dynamics simulations to the current understanding of tribochemistry, as well as opportunities for this approach going forward.

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.

Absorption of Mechanical Energy via Formation of Ice Nanotubes in Zeolite

2021 ◽  
Author(s):  
Kenji Mochizuki
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Heterogeneous System ◽  
Mechanical Energy ◽  
Bulk Water ◽  
Pure Silica ◽  
Dynamics Simulations ◽  
First Time

Abstract Molecular dynamics simulations are carried out for a heterogeneous system composed of bulk water and pure-silica zeolites of the AFI type. Our simulations show, for the first time, the...

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