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在不考虑其他杂质参与聚合反应的情况下,并基于已有对丙烯聚合反应过程的普适化认识,提出了一个普适的丙烯聚合反应机理(基元反应).在已有的丙烯聚合反应机理基础上,为了证实该聚合反应过程总活性基是否满足“稳态假定”以及考察聚合反应温度对聚合过程的影响,采用蒙特卡罗模拟方法研究了传统Ziegler-Natta催化剂催化下的丙烯聚合动力学.模拟得到的总活性基数目在丙烯聚合初期快速增加到峰值,然后随聚合反应的进行保持恒定,证实了丙烯聚合过程中总活性基符合稳态假定.同时,模拟得到了聚合温度对丙烯聚合过程的转化率、分子量的影响.模拟结果表明:在聚合过程中,丙烯单体的消耗速率随聚合温度升高而增加;不同聚合温度下的数均聚合度峰值相同,但随温度增加,数均聚合度峰值来得早;随聚合温度增加,数均分子量减少,分子量分布变宽.
Without considering other impurities involved in the polymerization reaction, and based on the existing understanding of the generalization of propylene polymerization process, we propose a universal propylene polymerization reaction mechanism (elementary reaction) .In the existing propylene polymerization In order to confirm whether the total active groups in the polymerization process satisfy the “steady-state assumption” and investigate the effect of polymerization temperature on the polymerization process, the kinetics of propylene polymerization catalyzed by the traditional Ziegler-Natta catalyst was studied by means of Monte Carlo simulation The total number of active groups obtained by the simulation increased rapidly to the peak value at the initial stage of propylene polymerization and then kept constant with the progress of the polymerization reaction, confirming that the total active groups in propylene polymerization met the steady state assumption. Simultaneously, The conversion rate and the molecular weight of the polymerization process.The simulation results show that the consumption rate of propylene monomer increases with the increase of polymerization temperature in the polymerization process.The peak of number average polymerization degree at different polymerization temperature is the same but with the increase of temperature, The number average peak degree of polymerization comes earlier; as the polymerization temperature increases, the number average molecular weight decreases, broadening the molecular weight distribution.