One of the most important reasons for modeling polymerization processes is to provide a tool for estimating the risks of runaway reactions in polymer industry. This is especially important for batch processes, such as anionic polymerization of isoprene or butadiene. This work presents a theoretical and experimental research of the anionic polymerization of isoprene using cyclohexane as solvent and n‐butyllithium as initiator. In the first part, a phenomenological kinetic expression is obtained that describes the anionic polymerization of isoprene initiated by n‐butyllithium in cyclohexane. In the second, the mass and energy balance equations are solved to model the anionic polymerization of isoprene in a quasi‐adiabatic batch reactor. Adjustment of reactor parameters is made using the data obtained from a laboratory reactor. The proposed model predicts adequately the obtained temperature, pressure, and conversion profiles from this set of experiments. Finally, a mathematical model is developed to predict the behavior for the anionic polymerization of isoprene in an industrial reactor.

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工业反应器中异戊二烯的阴离子聚合建模

对聚合过程进行建模的最重要原因之一是提供一种工具，用于评估聚合物工业中失控反应的风险。这对于分批工艺（例如异戊二烯或丁二烯的阴离子聚合）尤其重要。这项工作提供了异戊二烯阴离子聚合的理论和实验研究，其中环己烷为溶剂，正丁基锂为引发剂。在第一部分中，获得了一种现象学动力学表达式，其描述了由n引发的异戊二烯的阴离子聚合丁基丁基环己烷中的锂。第二，求解质量和能量平衡方程，以模拟准绝热间歇反应器中异戊二烯的阴离子聚合。使用从实验室反应器获得的数据来调节反应器参数。提议的模型可以从这组实验中充分预测获得的温度，压力和转化曲线。最后，建立了数学模型以预测工业反应器中异戊二烯的阴离子聚合行为。