Mathematical Model of Polyether Production From 1,3-Propanediol

A mathematical model is developed for condensation polymerization of 1,3-propanediol to produce Cerenol polyether. The effect of the super-acid catalyst is considered explicitly in the proposed reaction mechanism. The main reactions include protonation/deprotonation equilibrium, polycondensation, carbocation formation, end degradation, and transetherification. Formation of propanal and secondary hydroxyl ends is also considered. Mass transfer of water, propanal, and monomer from the liquid phase into nitrogen bubbles is included in the model. The proposed model predicts the time evolution of number average molecular weight and concentrations of water, propanal, monomer, and unsaturated end groups, along with evaporation rates of small molecules. Data from isothermal batch experiments are used to estimate model parameters. Steep upward trends in degree of polymerization and in concentration of unsaturated ends are not predicted well at long reaction times based on the current model.