Reaction Network and Kinetics Model for Neutral Hydrolysis of Poly(ethylene terephthalate)
Patrícia Pereira, Peter M. Guirguis, Christian W. Pester, Phillip E. Savage
TL;DR
This paper introduces a detailed model explaining how PET plastic breaks down in water at neutral pH, including byproduct formation and reaction conditions.
Contribution
A novel reaction network and kinetic model for PET hydrolysis that includes autocatalysis and byproduct generation is presented.
Findings
The model accurately fits experimental data with a mean absolute error of 0.023 M.
The highest predicted terephthalic acid yield is 94% under specific high-temperature conditions.
100% terephthalic acid yield is unachievable due to decomposition and equilibrium reactions.
Abstract
We present a reaction network and kinetic model that describes the hydrolytic depolymerization of poly(ethylene terephthalate) (PET) in water with neutral pH. The network comprises seven reaction pathways. It includes autocatalysis of PET depolymerization by terephthalic acid (TPA) and the generation of monohydroxyethyl terephthalate, bis(2-hydroxyethyl) terephthalate, benzoic acid, and decomposition products of TPA and ethylene glycol as byproducts. The model can handle PET hydrolysis in the solid state and in the molten state. Parameter estimation was performed by fitting the model to product concentrations from literature for PET hydrolysis over a wide range of times (15 s to 25 h) and nominal reaction temperatures (170–570 °C). The model fits the entire set of experimental concentrations with a mean absolute error of 0.023 M. It also demonstrated the ability to predict product…
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Taxonomy
TopicsPolymer crystallization and properties · Advanced Physical and Chemical Molecular Interactions · Polymer Science and PVC