摘要
利用分子动力学模拟手段对十六烷的3种异构体及添加烷基萘的混合物的凝点进行计算。结果表明,可以通过不同温度下系统的原子自扩散系数的变化趋势来判断系统的凝点,同时这种变化趋势可以用来预测T型和Π型十六烷的相转折温度。
Computation was made to investigate the solidification points of three isomers of hexadecane and the mixtures of hexadecane with two different alkyl naphthalenes by molecular dynamics.The results showed that the solidification point of a system could be determinated by analyzing the trend of atomic self-diffusion constant changed with different temperatures.Meanwhile,this method could be also used to preview the phase transition point of T-form or Π-form hexadecane.
出处
《江苏工业学院学报》
2003年第1期30-32,共3页
Journal of Jiangsu Polytechnic University
基金
江苏工业学院科技基金资助
关键词
分子动力学模拟
十六烷
凝点
自扩散系数
相转折
柴油
降凝剂
molecular dynamics
hexadecane
self-diffusion constant
solidification point
phase transition
