材料科学与工程学报2012，Vol.30Issue(4)：581-585,5.
聚氯乙烯与丁腈橡胶交联反应的分子模拟
Molecular Simulation on Cross-linking Reaction of PVC/NBR
摘要
Abstract
Cross-linking mechanism and cross-linking position of polyvinyl chloride （PVC）/nitrile butadiene rubber（NBR） blends were studied using molecular simulation method. Cross-linking behavior of PVC/NBR blends was studied using the free energy, activation energy and heat of reaction, which were calculated by DMoP. Computer simulation results show that through dicumyl peroxide （DCP） initiator, macromolecular radical of NBR are produced by capturing a-methylene hydrogen and double bond addition reaction, which initiates self-cross-linking reaction of NBR. The rate of addition reaction is higher than that of capturing a-methylene hydrogen reaction. DCP can initiate dehydrogenation of PVC chain to produce PVC chain radical to further intiate self-cross-linking reaction, but it cannot produce dechlorinate reaction. PVC and NBR can produce co-crossqinking reaction. The rate of co-cross-linking reaction of NBR and PVC is higher than that of PVC self-cross-linking reaction, and slower than that of NBR self-cross-linking reaction.关键词
分子模拟/过氧化二异丙苯/聚氯乙烯/丁腈橡胶/交联反应Key words
molecular simulation/DCP/PVC/NBR/cross-linking reaction分类
化学化工引用本文复制引用
栗秀萍,任强,周涵..聚氯乙烯与丁腈橡胶交联反应的分子模拟[J].材料科学与工程学报,2012,30(4):581-585,5.基金项目
山西省科技攻关资助项目 （）
