Molecular dynamics simulation of the effects of temperature on a dense monolayer of long‐chain molecules

1990 ◽  
Vol 93 (10) ◽  
pp. 7483-7492 ◽  
Author(s):  
Joseph Hautman ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Chain Molecules ◽  
Effects Of Temperature ◽  
Long Chain

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.

Free Volume Distribution in Polymer Liquid and Glass Evaluated by Molecular Dynamics Simulation

1990 ◽  
Vol 215 ◽  
Author(s):  
R. J. Roe ◽  
D. Rigby
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Free Volume ◽  
Hard Spheres ◽  
Voronoi Tessellation ◽  
Dynamics Simulation ◽  
Volume Distribution ◽  
Chain Molecules ◽  
Polymer Liquid ◽  
Shape And Size

AbstractMolecular dynamics simulation has been performed with dense systems of alkane-like chain molecules. Distribution of occupied and unoccupied space in the system was then evaluated by the technique of Voronoi tessellation of space and by enumeration of the cavities formed when hard spheres of diameter D were assumed placed on atomic centers. The distribution of cavity volumes is extremely broad and often exhibits a bimodal or trimodal character. These cavities change shape and size with time even at temperatures much below Tg.

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