Exploring the different roles of graphene and its derivatives as nano-additives at amorphous carbon surface through reactive molecular dynamics approach

2021 ◽  
Vol 195 ◽  
pp. 110499
Author(s):  
Xiaowei Li ◽  
Dekun Zhang ◽  
Kwang-Ryeol Lee
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Carbon ◽  
Carbon Surface ◽  
Reactive Molecular Dynamics ◽  
Nano Additives

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).

scholarly journals Generation of amorphous carbon models using liquid quench method: A reactive molecular dynamics study

Carbon ◽  
2017 ◽  
Vol 113 ◽  
pp. 87-99 ◽  
Author(s):  
Raghavan Ranganathan ◽  
Srujan Rokkam ◽  
Tapan Desai ◽  
Pawel Keblinski
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Carbon ◽  
Reactive Molecular Dynamics ◽  
Quench Method

Transformation of amorphous carbon to graphene on low-index Ni surfaces during rapid thermal processing: a reactive molecular dynamics study

2019 ◽  
Vol 21 (5) ◽  
pp. 2271-2275 ◽  
Author(s):  
Xiaowei Li ◽  
Aiying Wang ◽  
Kwang-Ryeol Lee
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Carbon ◽  
Thermal Processing ◽  
Rapid Thermal Processing ◽  
Diffusion Behavior ◽  
Reactive Molecular Dynamics

Ni surfaces affected the diffusion behavior of C into Ni, dominating the formation and quality of graphene transformed from amorphous carbon.

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.

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