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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| Published in | Chinese physics letters Vol. 31; no. 1; pp. 29 - 32 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2014
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0256-307X 1741-3540 |
| DOI | 10.1088/0256-307X/31/1/010501 |
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| Abstract | 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. |
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| AbstractList | 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. The straight chain n-alkanes and their mixture, which can be used as phase change materials (PCM) for thermal 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-octa decane with crystal and amorphous are different, the melting behaviors of n-octadecane 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. |
| Author | 饶中浩 刘新健 张瑞凯 李响 魏昌兴 王浩东 李意民 |
| AuthorAffiliation | School of Electric Power Engineering, China University of Mining and Technology, Xuzhou 221116 |
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| CitedBy_id | crossref_primary_10_1016_j_commatsci_2020_109606 crossref_primary_10_1088_0256_307X_36_7_070501 crossref_primary_10_1007_s00894_016_3152_4 crossref_primary_10_1039_D1RA02033A crossref_primary_10_1142_S0217984914502406 crossref_primary_10_1016_j_joei_2016_05_008 crossref_primary_10_1016_j_apenergy_2014_09_028 |
| Cites_doi | 10.1016/j.fluid.2003.08.019 10.1016/j.apenergy.2012.05.022 10.1080/01411594.2011.634331 10.1016/j.ijheatmasstransfer.2013.07.065 10.1016/S1089-3156(98)00042-7 10.1016/S0196-8904(01)00005-X 10.1016/j.rser.2012.10.022 10.1016/j.enconman.2012.05.013 10.1063/1.3276458 10.1063/1.1398089 10.1002/jcc.10316 10.1007/s11426-010-0118-8 10.1016/j.energy.2012.05.012 10.1063/1.1287062 10.1016/j.rser.2011.07.152 10.1021/jp992913p 10.3866/PKU.WHXB20040317 10.1103/PhysRev.159.98 10.1016/j.rser.2011.07.019 10.1039/c1cp20695h 10.1021/la802071a 10.1038/aps.2013.56 10.1021/jp991786u 10.3866/PKU.WHXB20090719 10.1063/1.448118 10.1063/1.2148909 10.1016/j.enconman.2003.09.015 10.1016/j.apenergy.2012.03.058 10.1016/j.rser.2012.01.053 10.1063/1.439486 10.1016/j.polymer.2006.08.047 10.1016/j.ijheatmasstransfer.2013.05.017 10.1021/ma00052a031 10.1002/andp.19213690304 |
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| DocumentTitleAlternate | A Comparative Study on the Self Diffusion of N-Octadecane with Crystal and Amorphous Structure by Molecular Dynamics Simulation |
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| Notes | RAO Zhong-Hao, LIU Xin-Jian, ZHANG Rui-Kai, LI Xiang, WEI Chang-Xing, WANG Hao-Dong, LI Yi-Min（School of Electric Power Engineering, China University of Mining and Technology, Xuzhou 221116） 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. 11-1959/O4 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
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| References | 22 23 24 25 Accelrys (34) 2010 26 27 28 29 Yin K L (15) 2004; 20 30 31 10 32 11 33 12 13 14 16 17 18 19 Tao C G (35) 2009; 25 1 2 3 4 5 6 7 8 9 20 21 |
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| Snippet | 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... The straight chain n-alkanes and their mixture, which can be used as phase change materials (PCM) for thermal energy storage, have attracted much attention in... |
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| SubjectTerms | 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 |
| Title | A Comparative Study on the Self Diffusion of N-Octadecane with Crystal and Amorphous Structure by Molecular Dynamics Simulation |
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