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Mathematical Modeling of Acid‐Catalyzed 1,3‐Propanediol Polymerization
Author(s) -
Mueller Philipp A.,
Rajagopalan Bhuma,
Congalidis John P.,
Murphy Edward R.
Publication year - 2012
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.201100069
Subject(s) - moment closure , polymerization , protonation , moment (physics) , catalysis , mass transfer , polymer , sulfuric acid , chain transfer , thermodynamics , population , chemistry , polymer chemistry , materials science , organic chemistry , physics , radical polymerization , classical mechanics , ion , demography , sociology , combustion
A reaction mechanism for the polymerization of 1,3‐propanediol is proposed for two acid catalysts. Population and mass balance equations are derived for small molecules and for polymeric species of chain distributions distinguishable in terms of protonation state and end group functionality. Since the sulfuric acid catalyzed process has two types of polymer linkages, the derivation of the moment equations is challenging. The reverse reactions are also accounted thus creating a moment closure problem. A mass transfer model is developed to predict reaction mixture water content. The Sanchez‐Lacombe equation of state is used to calculate phase behavior and species partitioning. Optimization of selected parameters is accomplished by comparison to laboratory data resulting in a fully predictive model.