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

• Published in: Chinese physics letters Vol. 31; no. 1; pp. 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: Journal Article
• Language: English
• Published: 2014
• 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
• ISSN: 0256-307X; 1741-3540
• DOI: 10.1088/0256-307X/31/1/010501

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.