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利用分子模拟技术对一系列茂金属聚乙烯催化剂的结构进行了优化,计算了乙烯插入过程中不同中间态产物的能量,考察了中间态产物的构象能与茂金属聚乙烯催化剂活性之间的关系。发现两种中间态产物构象能的差与活性之间有着很好的对应关系。这一规律可帮助优化茂金属聚乙烯催化剂的结构,理性开发性能更加优良的茂金属聚乙烯催化剂。
The structure of a series of metallocene polyethylene catalysts was optimized by molecular simulation. The energies of different intermediate products during ethylene insertion were calculated. The relationship between the conformational energy of intermediate products and the activity of metallocene polyethylene catalyst was investigated. . It is found that there is a good correspondence between the difference of the conformational energies of the two intermediate products and the activity. This rule can help to optimize the structure of metallocene polyethylene catalysts and to rationally develop metallocene polyethylene catalysts with better performance.