化工进展2016，Vol.35Issue(3)：706-710,5.DOI:10.16085/j.issn.1000-6613.2016.03.008
基于分子模拟的不溶性硫黄稳定剂的性能
Molecular simulation studies on the properties of insoluble sulfur stabilizers
摘要
Abstract
Quantum chemical method based density functional theory (DFT) was used to build the molecular structures of stable insoluble sulfur,which contain seven common kinds of stabilizers and HCX. Based on the transition state theory,the reaction energy barrier and thermodynamic parameters were calculated for each thermal cracking reaction. The thermal stability and thermodynamic properties of insoluble sulfur with various stabilizers were compared. The simulation result were compared with the experimental and DSC results. The experimental result showed that under the conditions of 1% stabilizer,110℃ and 15min,the thermal stability ratio of insoluble sulfur prepared with HCX was 82.4%. The DSC result revealed a pyrolysis temperature of 138℃. The thermal stability of insoluble sulfur prepared with HCX was superior to samples prepared with common stabilizers. The consistency between the experimental result and the simulation result proved the reliability of this model,which therefore can be used to develop new kinds insoluble sulfur stabilizer.关键词
不溶性硫黄/稳定剂/热稳定性/分子模拟Key words
insoluble sulfur/stabilizer/thermal stability/molecular simulation分类
化学化工引用本文复制引用
马健,赵基钢,王荣杰,舒阳,沈本贤..基于分子模拟的不溶性硫黄稳定剂的性能[J].化工进展,2016,35(3):706-710,5.基金项目
中国石化科技开发项目（LQJS1109QT0005）。 （）
