Mathematical Modeling of Polyether Production from 1,3-Propanediol: Accounting for Linear Oligomers

• Published in: Macromolecular reaction engineering 2015-06, Vol.9 (3), p.186-204
• Main Authors: Cui, Wei J., McAuley, Kimberley B., Spence, Rupert E., Xie, Tuyu
• Format: Article
• Language: English
• Subjects: condensation polymerization; linear oligomer; mass transfer; mathematical model; Mathematical models; polyether
• ISSN: 1862-832X; 1862-8338
• DOI: 10.1002/mren.201400038

A mathematical model is developed to simulate the production of bio‐based polytrimethylene ether glycol (PO3G) using 1,3‐propanediol. The effect of super‐acid catalyst is accounted for in the model, as is mass transfer of small species (water, monomer, and propanal) and linear oligomers (dimer to heptamer). This model correctly predicts dynamic trends in concentrations of linear oligomers, but the predicted maxima in these concentrations appear slightly earlier than in the experimental data. Predictions of the degree of polymerization (DP) are improved compared with those from a previous model, where evaporation of linear oligomers was not considered. Additional model improvements, including accounting for the effects of cyclic oligomers, are suggested. A reactor model is developed to simulate the production of Cerenol® polyethers. The effects of super‐acid catalyst and mass transfer of small species (water, monomer, propanal) and linear oligomers (dimer to heptamer) have been modeled. This model correctly predicts the dynamic trends in the concentration changes of linear oligomers, but the predicted maxima in these concentrations appear earlier compared with those from a previous model. The Dp is greatly improved compared with a previous model, where the evaporation of linear oligomers is not considered.