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November 10, 2025MoleculesOpen Access

Defect Engineering in Laser-Induced Graphene (LIG) Through Temperature Control: A Reactive Molecular Dynamics Study

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SPSergey V Pavlov

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Overview

Reactive molecular dynamics reveals optimal carbonization temperatures for maximizing graphene yield from polyimide, suggesting functional group tailoring for sensing applications.

Key Points

  • Optimal carbonization temperatures near 3000 K maximize graphene yield, enhancing electrochemical performance.
  • Temperatures above 3500 K diminish six-membered carbon rings, leading to structural degradation in graphene.
  • Reactive molecular dynamics simulations identify functional groups like carbonyl that can enhance sensing capabilities.
  • Graphitization reaches equilibrium after extended simulation times, highlighting the importance of modeling duration.

Cite This Study

Sergey V Pavlov (2025) studied this question.

synapsesocial.com/papers/69252ea8c0ce034ddc356be0https://doi.org/10.3390/molecules30224344
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