[1]张田田,陈振乾.基于分子动力学的正十八烷/石墨层吸附行为分析[J].东南大学学报(自然科学版),2020,50(6):1069-1075.[doi:10.3969/j.issn.1001-0505.2020.06.011]
　Zhang Tiantian,Chen Zhenqian.Adsorption behavior analysis on n-octadecane/graphite layers based on molecular dynamics method[J].Journal of Southeast University (Natural Science Edition),2020,50(6):1069-1075.[doi:10.3969/j.issn.1001-0505.2020.06.011]
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基于分子动力学的正十八烷/石墨层吸附行为分析()
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《东南大学学报(自然科学版)》[ISSN:1001-0505/CN:32-1178/N]

卷:
50
期数:
2020年第6期
页码:
1069-1075
栏目:
材料科学与工程
出版日期:
2020-11-20

文章信息/Info

Title:
Adsorption behavior analysis on n-octadecane/graphite layers based on molecular dynamics method
作者:
张田田; 陈振乾
东南大学能源与环境学院, 南京 210096
Author(s):
Zhang Tiantian;  Chen Zhenqian
School of Energy and Environment, Southeast University, Nanjing 210096, China
关键词:
定型相变材料;  分子动力学模拟;  均方位移;  自扩散系数
Keywords:
form-stable phase-change materials(FS-PCMs);  molecular dynamics simulation;  mean square displacement;  self-diffusion coefficient
分类号:
TB34
DOI:
10.3969/j.issn.1001-0505.2020.06.011
摘要:
为模拟石墨层/正十八烷复合相变材料中的烷烃分子在石墨层表面的吸附行为,构建了由石墨层和2层正十八烷分子组成的“三明治”复合相变材料微观模型,研究了体系中正十八烷分子的排布、自扩散系数等参量.最后,采用径向分布曲线对烷烃分子在不同温度下的结合强度进行分析.结果表明:石墨层对烷烃分子产生了明显的吸附作用;随着温度的升高,正十八烷分子的自扩散系数显著增加,当温度从253 K增加到283 K时,自扩散系数也从0.951 nm2/ns逐渐增加到1.526 nm2/ns,而在293~313 K温度范围内,自扩散系数从1.655 nm2/ns显著增加到3.356 nm2/ns;体系中烷烃分子自扩散系数快速增大的原因可能是发生了相变,且烷烃发生相变的温度是在303~313 K的过渡区间内.
Abstract:
To investigate the adsorption behavior of alkane molecules in graphite/n-octadecane composite phase change material(PCM)on the surface of graphite layer, a sandwich composite PCM microscopic model consisting of graphite layer and two layers of n-octadecane molecule was established. The arrangement and the self-diffusion coefficient of the n-octadecane molecules were studied, respectively. Finally, the radial distribution curve was used to analyze the bonding strength of alkane molecules at different temperatures. The results show that the graphite layer has an obvious adsorption effect on alkane molecules. The self-diffusion coefficient of n-octadecane molecule increases significantly with the increase of temperature. When the temperature increases from 253 K to 283 K, the self-diffusion coefficient gradually increases from 0.951 nm2/ns to 1.526 nm2/ns, while in the range of 293-313 K, the self-diffusion coefficient significantly increases from 1.655 nm2/ns to 3.356 nm2/ns. The reason for the rapid increase of the self-diffusion coefficient of alkanes in the system is that the phase transition of alkanes occurs and the temperature at which alkanes undergo the phase transition is within the transition zone between 303 K and 313 K.

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备注/Memo

备注/Memo:
收稿日期: 2020-06-17.
作者简介: 张田田(1995—),女,博士生;陈振乾(联系人),男,博士,教授,博士生导师,zqchen@seu.edu.cn.
基金项目: 国家自然科学基金资助项目(51676037).
引用本文: 张田田,陈振乾.基于分子动力学的正十八烷/石墨层吸附行为分析[J].东南大学学报(自然科学版),2020,50(6):1069-1075. DOI:10.3969/j.issn.1001-0505.2020.06.011.
更新日期/Last Update: 2020-11-20