Accounts of Chemical Research, Journal Year: 2025, Volume and Issue: unknown

Published: May 16, 2025

ConspectusThe ongoing accumulation of plastic waste in landfills and the environment is driving research on chemical processes catalysts to recycle polymers. Traditional modeling strategies are not applicable these because they involve too many reactants intermediates, one for each molecular weight functionalization. To model kinetics, we have developed population balance models (PBMs) that account macromolecular bulk catalytic intermediates. These PBMs couple other through polymer adsorption desorption traditional rate equations small molecule products co-reactants (like hydrogen or ethylene). The models, combination with experimental data, being used ways: (i) test mechanistic hypotheses, (ii) extract parameters, (iii) quantitatively compare catalyst activities, (iv) mass transfer vapor-liquid partitioning two-phase reactors, (v) design novel support architectures mimic processive action natural depolymerization enzymes. Some key theoretical advances allow be constructed from elementary rates mechanisms, as opposed formulations pseudoelementary parameters invoked fitting parameters. We discuss ways build "bottom-up" first-principles calculations "top down" analyses data. provides a quantitative bridge between kinetics complex transformations upcycling beyond.

Language: Английский