scholarly journals Insight into plasma degradation of paracetamol in water using a reactive molecular dynamics approach

2021 ◽  
Vol 129 (18) ◽  
pp. 183304
Author(s):  
Pascal Brault ◽  
Mado Abraham ◽  
Aïda Bensebaa ◽  
Olivier Aubry ◽  
Dunpin Hong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Reactive Molecular Dynamics ◽  
Insight Into

Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation

Fuel ◽  
2021 ◽  
Vol 287 ◽  
pp. 119484
Author(s):  
Qiang Liu ◽  
Shixiang Liu ◽  
Yadong Lv ◽  
Ping Hu ◽  
Yajiang Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Insight Into

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 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.

scholarly journals A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

2021 ◽  
Author(s):  
Marcelo Lopes Pereira Junior ◽  
Wiliam Ferreira da Cunha ◽  
Douglas Soares Galvão ◽  
Luiz Antonio Ribeiro Junior
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Chemical Vapor Deposition ◽  
Amorphous Carbon ◽  
Vapor Deposition ◽  
Chemical Vapor ◽  
Free Standing ◽  
Reactive Molecular Dynamics

Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC).

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