常州大学学报（自然科学版）2011，Vol.23Issue(1)：63-66,4.
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
Molecular Dynamics Simulation in Solidification Process of n-Hexadecane and Methyl Linoleate-Hexadecane Systems
孙静 1屈进 1闫朋克 1周荣慧 1殷开梁1
作者信息
- 1. 常州大学,石油化工学院,江苏,常州,213164
- 折叠
摘要
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-end distance (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 of temperature.Since ML molecule owns two cisdouble-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 system keep fairly low temperature fluidity.关键词
分子动力学/正十六烷/亚油酸甲酯/凝固/微观结构Key words
molecular dynamics simulation/ n-hexadecane/ methyl linoleate/ solidification/ microscopic structure分类
化学化工引用本文复制引用
孙静,屈进,闫朋克,周荣慧,殷开梁..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）,2011,23(1):63-66,4.
