Molecular dynamics simulation of the interfacial structure of [Cnmim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length

2011 ◽  
Vol 23 (17) ◽  
pp. 175001 ◽  
Author(s):  
Q Dou ◽  
M L Sha ◽  
H Y Fu ◽  
G Z Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Chain Length ◽  
Alkyl Chain ◽  
Surface Effects ◽  
Alkyl Chain Length ◽  
Graphite Surface ◽  
Interfacial Structure ◽  
Dynamics Simulation ◽  
Effects Of Temperature

A molecular dynamics simulation of boundary lubrication: The effect of n-alkanes chain length and normal load

Wear ◽  
2013 ◽  
Vol 301 (1-2) ◽  
pp. 62-69 ◽  
Author(s):  
Xuan Zheng ◽  
Hongtao Zhu ◽  
Buyung Kosasih ◽  
A. Kiet Tieu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Chain Length ◽  
Boundary Lubrication ◽  
Normal Load ◽  
Dynamics Simulation

Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties

2020 ◽  
Vol 22 (39) ◽  
pp. 22529-22536
Author(s):  
Sofia O. Slavova ◽  
Anastasia A. Sizova ◽  
Vladimir V. Sizov
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Naa Zeolite ◽  
Lta Zeolite ◽  
And Diffusion ◽  
Diffusion Activation

Simulation study of surface effects and diffusion in CO2-loaded cationic LTA zeolite produced CO2 and Na+ diffusion activation energies.

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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