A Comparative Study on the Self Diffusion of N-Octadecane with Crystal and Amorphous Structure by Molecular Dynamics Simulation

The straight chain n-Mkanes and their mixture, which can be used as phase change materials （PCM） for ther- mal energy storage, have attracted much attention in recent years. We employ the molecular dynamics （MD） simulation to investigate their thermophysical properties, including self diffusion and...

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Bibliographic Details
Published in:Chinese physics letters 2014, Vol.31 (1), p.29-32
Main Author: 饶中浩 刘新健 张瑞凯 李响 魏昌兴 王浩东 李意民
Format: Article
Language:English
Subjects:
Amorphous structure
Computer simulation
Crystal structure
Diffusion
Melting
Molecular dynamics
PCM系统
Self diffusion
Simulation
分子动力学模拟
无定形结构
晶体
正十八烷
熔化行为
自扩散
非晶结构
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Summary:The straight chain n-Mkanes and their mixture, which can be used as phase change materials （PCM） for ther- mal energy storage, have attracted much attention in recent years. We employ the molecular dynamics （MD） simulation to investigate their thermophysical properties, including self diffusion and melting of n-octadecane with crystal and amorphous structures. Our results show that, although the initial and melted structures of n-octadecane with crystal and amorphous are different, the melting behaviors of n-octadeeane judged by the self diffusion behavior are consistent. The MD simulation indicates that both the crystal and amorphous structures are effective for the property investigation of n-octadecane and the simulated conclusion can be used as reference for modeling the alkanes-based PCM system.
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/31/1/010501