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Citation: Yin Kai-Liang, Xu Duan-Jun, Xia Qing, Ye Ya-Jing, Wu Guo-Ying, Chen Cheng-Lung. Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems[J]. Acta Physico-Chimica Sinica, ;2004, 20(03): 302-305. doi: 10.3866/PKU.WHXB20040317 shu

Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems

1.
Department of Chemistry, Zhejiang University, Hangzhou　310027;Department of Chemical Engineering, Jiangsu Polytechnic University, Changzhou　213016;State Key Laboratory of Solidification Processing, Northwestern Polytechnic University, Xi’an　710072;Department of Chemistry, National Sun Yat-sen University, Kaohsiung, Taiwan　80424

Received Date: 18 July 2003
Available Online: 15 March 2004

Molecular dynamics(MD) simulation was carried out to investigate the solidification processes of n-hexadecane system and the mixture of n-hexadecane with α-alkyl naphthalene such as octyl, dodecyl and hexadecyl naphthalene. The simulation box contained 10 n-hexadecane molecules and/or one α-alkyl naphthalene. Total 200 ps trajectory for each system was collected to execute the structural, fluctuation and dynamic analysis. The calculated heat capacities of pure n-hexadecane system at 313 and 303 K were consistent with the experimental ones. According to the sharp changes of heat capacities and self-diffusion constants with the simulation temperatures, the solidification point was identified for each system. It was found that the solidification point of n-hexadecane is obviously lowered by mixing with α-alkyl naphthalene, and the calculated solidification points of four systems agreed with the experimental ones. The investigation on the microstructures at temperatures before and after solidification revealed that n-hexadecanes tends to arrange orderly during the solidifying process, which is consistent with the fundamental of entropy-decrease. The reason why α-alkyl naphthalene can lower the solidification point of n-hexadecane was explained as due to the fact that the ring of α-alkyl naphthalene was packed by several n-hexadecane molecules which made the order arrangement of n-hexadecane molecules more difficult.
- Molecular dynamics simulation;n-Hexadecane;α-alkyl naphthalene;Self-diffusion constant;Solidification point;Order
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Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems

南开大学师唯/华北电力大学（保定）刘景维：二维配位聚合物中有序的亲锂冠醚位点用于无枝晶锂沉积

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通讯作者: 陈斌, bchen63@163.com