A comprehensive model is developed for polycondensation of 1,3‐propanediol in a batch reactor. The model accounts for formation, consumption, and evaporation of cyclic oligomers. Measurements of species and end‐group concentrations in the reactor and collected condensate are used to estimate 36 kinetic and mass‐transfer parameters. The model and parameter estimates provide good fits to cyclic‐oligomer data obtained using four different levels of super‐acid catalyst. Predictions from the model reveal that end‐biting reactions are important for formation of cyclic oligomers during early stages of each batch‐reactor run, whereas back‐biting reactions become important at longer reaction times. Simulation results reveal that ring‐opening polyaddition reactions contribute significantly to growth of polymer chains at long reaction times.

中文翻译：

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改进的PO3G模型-解释环状低聚物

开发了一个用于批量反应器中1,3-丙二醇缩聚的综合模型。该模型说明了环状低聚物的形成，消耗和蒸发。测量反应器中的物种和端基浓度以及收集的冷凝液可用于估算36个动力学和传质参数。模型和参数估计值与使用四种不同水平的超强酸催化剂获得的环状低聚物数据非常吻合。该模型的预测表明，在每次分批反应器运行的早期阶段，末端咬合反应对于形成环状低聚物都很重要，而在更长的反应时间中，咬合反应就变得重要。模拟结果表明，开环加成反应在较长的反应时间内显着促进了聚合物链的生长。