摘要
利用DMol3分子模拟软件对二苯基甲烷二异氰酸酯(MDI)、氢化二苯基甲烷二异氰酸酯(HMDI)、异佛尔酮二异氰酸酯(IPDI)3种异氰酸酯自聚反应进行了模拟计算;利用傅里叶变换红外光谱(FT-IR)对不同异氰酸酯在催化剂2,4,6-三(二甲胺基甲基)苯酚(DMP-30)作用下的三聚反应进行了跟踪,研究了不同催化剂用量、反应温度、反应时间下3种异氰酸酯的自聚反应动力学。结果表明,异氰酸酯自聚反应倾向生成稳定的六元环结构;3种异氰酸酯三聚反应均为二级反应,MDI在加入催化剂质量分数0.05%时,反应的活化能为26.1 kJ/mol,IPDI和HMDI在加入催化剂质量分数2%时,反应的活化能分别为13.5 kJ/mol和49.9 kJ/mol。
The self-polymerizations of three kinds of isocyanate, incuding phenyl methane diisocyanate ( MDI), isophorone diisocyanate (IPDI) and hydrogenation of phenyl methane diisocyanate (HMDI) were simulated calcula- tion by using molecular simulation software DMol3. The trimerization reaction of diisocyanate were tracked by Fou- rier Transform Infrared Spectroscopy (FT-IR) at selected 2,4,6-three ( dimethylamino methyl) phenol ( DMP-30 ) as catalyst. The influences of different catalyst dosage, reaction temperature, reaction time under three kinds of di- isocyanate on trimerization reaction kinetics were researched. The results showed that three kinds of diisocyanate trimerization were second-order reaction. The reaction activation energy of MDI trimerization with 0.05% catalyst was 26. 1 kJ/mol, while the reaction activation energy of IPDI and HMDI with 2% catalyst were 13.5 kJ/mol and 49.9 kJ/mol respectively.
出处
《聚氨酯工业》
2013年第5期24-27,35,共5页
Polyurethane Industry
基金
国家自然基金项目(21171004)
国家科技支撑计划项目(2013BAJ01B00)
安徽省教育厅自然科学项目(KJ2011A064
KJ2011A070)