Molecular dynamics simulation of benzene in graphite and amorphous carbon slit pores

2013 ◽  
Vol 34 (30) ◽  
pp. 2615-2624 ◽  
Author(s):  
Yu. D. Fomin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Carbon ◽  
Dynamics Simulation ◽  
Slit Pores ◽  
Carbon Slit Pores

scholarly journals Graphitization of amorphous carbon by swift heavy ion impacts: Molecular dynamics simulation

2018 ◽  
Vol 83 ◽  
pp. 134-140 ◽  
Author(s):  
K. Kupka ◽  
A.A. Leino ◽  
W. Ren ◽  
H. Vázquez ◽  
E.H. Åhlgren ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Carbon ◽  
Heavy Ion ◽  
Dynamics Simulation ◽  
Swift Heavy Ion

Molecular Dynamics Simulation for Temperature and Graphite-Like Structure Effects on Amorphous Carbon Graphitization

2019 ◽  
Vol 956 ◽  
pp. 78-86
Author(s):  
Jia Wang ◽  
Cheng Lin Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Carbon ◽  
Initial Density ◽  
Annealing Treatment ◽  
Rapid Quenching ◽  
Dynamics Simulation ◽  
Graphitization Degree ◽  
Effects Of Temperature ◽  
Quenching Method

The effects of temperature and graphite-like structure additive on the graphitization process of amorphous carbon were investigated through molecular dynamics simulation. The molecular models of amorphous carbon and graphite-like structure-amorphous carbon were constructed with the initial density of 1.62 g/cm3 and carbon atoms number of 4096 by rapid quenching method. After annealing treatment at 3200 K, 3600 K and 4000 K respectively, the evolution rules of sp2 C atoms and the instantaneous conformations of the graphite-like structure-amorphous carbon system were analyzed to investigate the effects of temperature and graphite-like structure on the graphitization process. It could be found that increasing graphitization temperature properly could improve graphitization degree of amorphous carbon. Addition of graphite-like structure could promote recrystallization of the irregular carbon atoms in amorphous carbon materials, thus accelerating graphitization process and promoting graphitization of the system.

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