scholarly journals SELF-HEALING NANOMATERIALS: MULTIMILLION-ATOM REACTIVE MOLECULAR DYNAMICS SIMULATIONS

2017 ◽  
Author(s):  
Tomoya Hakamata ◽  
Kohei Shimamura ◽  
Fuyuki Shimojo ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Healing ◽  
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.

scholarly journals Molecular dynamics simulations on self-healing behavior of ionene polymer-based nanostructured hydrogels

Polymer ◽  
2020 ◽  
Vol 211 ◽  
pp. 123072
Author(s):  
Oscar Bertran ◽  
César Saldías ◽  
David Díaz Díaz ◽  
Carlos Alemán
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Healing ◽  
Dynamics Simulations ◽  
Ionene Polymer
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