ArticleACS omega2025
Comparison of Computational Methods for Simulating Depolymerization Reaction.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
3 citing papers in PubMed.
- Computational and Data-Driven Strategies for Lignocellulosic Biomass Valorization: From Multiscale Modeling to Digitalized Biorefinery Design.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Review
- Accelerated Oxidative Degradation of Polystyrene: Correlating UV Aging with Reactive Molecular Dynamics.Molecules (Basel, Switzerland) · 2026Article
- Threshold-Filtered Kinetic Monte Carlo Simulation for Real-Time Simulation and Control of Biomass Fractionation.Industrial & engineering chemistry research · 2026Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A chemical recycling process that reduces polymers to their raw materials plays a crucial role in circular economy. To contribute to chemical recycling, this study proposes a system that simulates the process of depolymerization from polymer-to-monomer using reactive molecular dynamics (MD). Two MD methods, Reax force field (ReaxFF) and neural network potential (NNP), were employed to simulate the depolymerization of a polystyrene model. We validated the simulation accuracies by comparing monomer yields and decomposition products with experimental results. The results showed that NNP-MD accurately replicated the degradation and redecomposition processes and achieved consistency with the experimental data at various temperatures. ReaxFF-MD, however, was less able to represent the depolymerization process. We conclude that NNP-MD is capable of simulating polymer depolymerization results that are consistent with experimental observations. These results contribute to the development of methods for efficient chemical recycling and the broader realization of a circular economy.
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Registered trials
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