Analytical and numerical simulations of depolymerization based on discrete model: A chain‐end scission scenario

Abstract

Depolymerization by chain‐end scission enables ideally full recovery of monomers, which is considered as a promising route for polymer recycling. Despite attractive experimental achievements, insightful depolymerization kinetic modeling study is capable of providing information for better understanding polymer degradation process and reactor design in polymer industry. Herein, an improved analytical solution for depolymerization by chain‐end scission is derived and validated by numerical exact solution. The strength of the as‐derived analytical solution lies on its capability of capturing depolymerization kinetics of polymers with large degrees of polymerization and different initial distributions (e.g., Gamma, monodisperse, Poisson, Flory‐Schulz, exponential, and log‐normal distributions). Additionally, the changes in average properties of polymer are accessed by using a hybrid method based on the method of moment (MoM) and the improved analytical solution considering dimers in chain‐end scission process for the first time. Finally, kinetic insights into depolymerization of self‐immolative polymers are also gained by the MoM‐based model in parallel with two sets of experimental data. This work offers simulation protocols for a profound understanding of depolymerization kinetics and inspecting molecular properties during depolymerization.

The thermodynamics and kinetics of depolymerization: what makes vinyl monomer regeneration feasible?

“…This methodology is complimented by a numerically verified analytical model for chain-end initiation. 118 …”

Quantifying synergy for mixed end-scission and random-scission catalysts in polymer upcycling

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Recent Advances in Stimuli-Responsive Self-Immolative Polymers for Drug Delivery and Molecular Imaging

“…In the past two decades, the three aforementioned classes of SIPs have undergone rapid development, and researchers have conducted detailed studies on aspects such as degradation kinetics, degradation conditions, and the effects of substituents. − Several excellent review papers have comprehensively summarized these aspects, and thus, this article will not delve into them redundantly. ,, Recently, there have been new self-immolative units or synthesis methods proposed.…”