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Mathematical Modeling of Polyether Production from 1,3‐Propanediol: Accounting for Linear Oligomers
Author(s) -
Cui Wei J.,
McAuley Kimberley B.,
Spence Rupert E.,
Xie Tuyu
Publication year - 2015
Publication title -
macromolecular reaction engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 32
eISSN - 1862-8338
pISSN - 1862-832X
DOI - 10.1002/mren.201400038
Subject(s) - monomer , dimer , oligomer , polymerization , thermodynamics , ether , chemistry , production (economics) , mass transfer , polymer chemistry , materials science , biological system , chemical engineering , polymer , organic chemistry , chromatography , physics , biology , engineering , economics , macroeconomics
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.