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Updated: Apr 29, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Water-Network-Triggered Breakdown: Multiscale Theoretical Insights into PET Hydrolysis under Working Conditions.

Shuangxiu Max Ma¹, Changlong Zou¹, Bhavik R Bakshi^2,3,4

¹William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, United States.

The Journal of Physical Chemistry. B

|April 28, 2026

Summary

This summary is machine-generated.

Chemical recycling of polyethylene terephthalate (PET) is enhanced by understanding water

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Area of Science:

Polymer Chemistry
Chemical Engineering
Materials Science

Background:

Polyethylene terephthalate (PET) depolymerization is key to chemical recycling.
The interplay of water sorption, polymer structure, and ester bond energetics is not well understood.

Purpose of the Study:

To quantify the effects of water on PET depolymerization kinetics.
To develop a multiscale model linking water sorption to reaction rates.
To provide design principles for efficient PET recycling.

Main Methods:

Multiscale workflow combining molecular simulations and Density Functional Theory (DFT).
Quantification of PET water uptake, swelling, and mobility.
Kinetic modeling incorporating DFT-derived hydrolysis barriers and water mobility.

Main Results:

A hydration threshold in PET was identified, above which hydrolysis accelerates sharply.
Interconnected water clusters and proton-relay mechanisms enhance hydrolysis rates.
The model accurately reproduces acceleration at high water availability and slowdown as water depletes.

Conclusions:

Water sorption and nanoscale reconfiguration significantly impact PET depolymerization.
Understanding hydration dynamics is crucial for optimizing chemical recycling reactors.
This work provides a predictive framework for designing efficient polyester depolymerization processes.