[1]孙 静,屈 进,闫朋克,等.正十六烷和亚油酸甲酯-正十六烷系统凝固过程的分子动力学模拟[J].常州大学学报(自然科学版),2011,(01):63-66.
　SUN Jing,QU Jin,YAN Peng-ke,et al.Molecular Dynamics Simulation in Solidification Process of n- Hexadecane and Methyl Linoleate-Hexadecane Systems[J].Journal of Changzhou University(Natural Science Edition),2011,(01):63-66.
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正十六烷和亚油酸甲酯-正十六烷系统凝固过程的分子动力学模拟()
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常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2011年01期
页码:
63-66
栏目:
出版日期:
2011-01-01

文章信息/Info

Title:
Molecular Dynamics Simulation in Solidification Process of n- Hexadecane and Methyl Linoleate-Hexadecane Systems
作者:
孙 静; 屈 进; 闫朋克; 周荣慧; 殷开梁
常州大学 石油化工学院,江苏 常州 213164
Author(s):
SUN Jing;  QU Jin;  YAN Peng-ke;  ZHOU Rong-hui;  YIN Kai-liang
School of Petrochemical Engineering,Changzhou University, Changzhou 213164, China
关键词:
分子动力学;  正十六烷;  亚油酸甲酯;  凝固;  微观结构
Keywords:
molecular dynamics simulation;  n-hexadecane;  methyllinoleate;  solidification;  microscopic structure
分类号:
O 641.3
文献标志码:
A
摘要:
采用分子动力学模拟方法,研究了正十六烷体系和添加了亚油酸甲酯分子的正十六烷混合体系的凝点变化及凝固前后的微观结构变化信息。研究表明,添加亚油酸甲酯后,正十六烷系统的凝点有所下降,且下降值随添加量增加而增加。计算了不同温度下正十六烷的链头尾距。发现,随着温度的下降,链头尾距均由较为无序的分布逐渐转化以全伸展为主的较为有序的分布,这与混乱度随温度降低而降低的热力学原理相一致。添加亚油酸甲酯后,由于其链中具有两个顺式双键构象和近似块状的酯基结构,使得其周围的正十六烷分子链的结构发生微变,即仍保持一定的弯曲度,从而使混合系统在低温下仍可保持一定的流动性,凝点也相应降低。
Abstract:
The changes of solidification point and those of microscopic structure around solidification of n-hexadecane and methyl linoleate(ML)-hexadecane systems were studied by the molecular dynamics simulation. The studies showed that adding ML to n-hexadecane could lower the system's solidification point(SP), and the SP decreased with the addition of ML. The head-to-enddistance(L)of n-hexadecane was calculated. The results demonstrated that the distribution of L changed gradually from more disordered one in which most n-hexadecane chains were curving to more ordered one in which most chains were full-stretching as temperature lowered. This agrees with the thermodynamic principles which the system's randomness decreases with the reduction oftemperature. Since ML molecule owns two cis-double-bonds as well as an approximately blocked ester group, the n-hexadecane molecules around ML in mixed systems could still be curved even at lower temperature, which made the mixed systemkeep fairly low temperature fluidity.

参考文献/References:

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备注/Memo

备注/Memo:
作者简介:孙静(1982-),女,河南安阳人,硕士生; 通讯联系人:殷开梁。
更新日期/Last Update: 2011-01-01