.png){kind=icon}
.png){kind=icon}
Return
Comparison of Computational Methods for Simulating Depolymerization Reaction
.png){kind=icon}
OA
AI
DOI：10.1021/acsomega.4c09953.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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.
Keywords:
MOLECULAR-DYNAMICS
FORCE-FIELD
REAXFF SIMULATIONS
PYROLYSIS
WEIGHT
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.