特种纺丝油剂单体的计算机辅助分子设计

Computer aided molecular design of copolyether for special spinning finish

环氧乙烷环氧丙烷共聚醚优异的热分解及润滑性能使其成为各种高速纺和常规纺油剂中的重要单体 .运用计算机辅助设计 (CAD)方法进行该单体的分子设计研究 ,可以更加清楚地认识合成工艺过程 ,减少工艺开发中的试验量 ,优化工艺过程、增进油剂及其单体结构质量稳定性 。

Based on the study of molecular structure computer identification, anionic copolymerization mechanism, unit operation, properties of matters and phase equilibrium calculation and the relationship between molecular microstructure and service properties of the copolymer of ethylene oxide and propylene oxide for special spinning finish, the computer aided design (CAD) for molecular design of this copolymer is developed. The results of synthesis and analysis of copolymer with special designed properties show that this method can be used for optimization design of synthesis process and prophecy and design of molecular microstructure and service properties. This method is bound to solve the unstability problems of structure and service properties of the ingredients and finishes. This paper will also lead to achieve the intelligence design of various finishes.