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An Improved Model for Polyether Production from 1,3‐Propanediol
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2020-02-13 , DOI: 10.1002/mren.201900045 Anh‐Duong Dieu Vo 1 , Aly Elraghy 1 , Rupert E. Spence 2 , Kimberley B. McAuley 1
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2020-02-13 , DOI: 10.1002/mren.201900045 Anh‐Duong Dieu Vo 1 , Aly Elraghy 1 , Rupert E. Spence 2 , Kimberley B. McAuley 1
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A dynamic mathematical model is developed for production of Cerenol polyether from 1,3‐propanediol in a batch reactor system. The model accounts for polycondensation reactions and side reactions in the liquid phase and for mass transfer of volatile species to the vapor. Parameters are estimated using measured liquid‐phase concentrations of monomer, oligomers, water, and end groups as well as the mass and composition of condensate collected from the overhead condenser system. The proposed model uses novel probability factors to keep the model equations relatively simple while accounting for the complex influence of superacid catalyst on reaction rates. The model is a significant advance over previous Cerenol models because it better accounts for mass‐transfer rates and for the dynamic behavior of the condenser. In addition, the proposed model accounts for the inhibitory influence of water on polycondensation kinetics due to hydration of hydroxyl ends. The model equations and parameter estimates provide a substantial improvement in fit to the data, especially for long reaction times and high catalyst levels, resulting in a 97% reduction in the value of the weighted least squared objective function compared to equations and parameters from a previous model.
中文翻译：
1,3-丙二醇生产聚醚的改进模型
建立了动态数学模型，用于在间歇反应器系统中由1,3-丙二醇生产Cerenol聚醚。该模型考虑了液相中的缩聚反应和副反应以及挥发性物质向蒸气的传质。使用测得的单体，低聚物，水和端基的液相浓度以及从塔顶冷凝器系统收集的冷凝物的质量和组成来估算参数。提出的模型使用新颖的概率因子使模型方程式相对简单，同时考虑了超酸催化剂对反应速率的复杂影响。该模型比以前的Cerenol模型具有重大进步，因为它可以更好地说明传质速率和冷凝器的动态行为。此外，所提出的模型解释了由于羟基末端的水合，水对缩聚动力学的抑制作用。模型方程式和参数估计值大大改善了对数据的拟合度，特别是对于较长的反应时间和较高的催化剂含量，与以前的方程式和参数相比，加权最小二乘目标函数的值减少了97％模型。
更新日期：2020-02-13
中文翻译：
1,3-丙二醇生产聚醚的改进模型
建立了动态数学模型，用于在间歇反应器系统中由1,3-丙二醇生产Cerenol聚醚。该模型考虑了液相中的缩聚反应和副反应以及挥发性物质向蒸气的传质。使用测得的单体，低聚物，水和端基的液相浓度以及从塔顶冷凝器系统收集的冷凝物的质量和组成来估算参数。提出的模型使用新颖的概率因子使模型方程式相对简单，同时考虑了超酸催化剂对反应速率的复杂影响。该模型比以前的Cerenol模型具有重大进步，因为它可以更好地说明传质速率和冷凝器的动态行为。此外，所提出的模型解释了由于羟基末端的水合，水对缩聚动力学的抑制作用。模型方程式和参数估计值大大改善了对数据的拟合度，特别是对于较长的反应时间和较高的催化剂含量，与以前的方程式和参数相比，加权最小二乘目标函数的值减少了97％模型。
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