An Improved Model for Polyether Production from 1,3‐Propanediol
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Authors
Vo, Anh-Duong Dieu
Elraghy, Aly
Spence, Rupert E.
McAuley, Kimberley
Date
2020-02-13
Type
journal article
Language
en
Keyword
Mathematical Model , Polyether , Polymerization , Propanediol
Alternative Title
Abstract
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.
Description
This is the peer reviewed version of the following article: Dieu, A.‐D., Elraghy, A., Spence, R. E., McAuley, K. B., An Improved Model for Polyether Production from 1,3‐Propanediol. Macromolecular Reaction Engineering 2020, 1900045. https://doi.org/10.1002/mren.201900045, which has been published in final form at https://doi.org/10.1002/mren.201900045. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
Citation
Dieu, A.‐D., Elraghy, A., Spence, R. E., McAuley, K. B., An Improved Model for Polyether Production from 1,3‐Propanediol. Macromolecular Reaction Engineering 2020, 1900045. https://doi.org/10.1002/mren.201900045
Publisher
Wiley