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<p>Graphene has attracted significant attention in diverse fields such as wearable devices, sensors, and energy storage systems due to its high electrical conductivity, thermal conductivity, and mechanical strength. However, conventional graphene fabrication methods involve the use of toxic chemicals and complex processes, leading to environmental and economic limitations. In this context, the synthesis of laser-induced graphene (LIG) from renewable and biodegradable biomass has recently emerged as an eco-friendly alternative. In this study, we investigated the LIG formation potential and mechanism at the atomic level using ReaxFF molecular dynamics (MD) simulations with a biomass mixture of amylose, cellulose, and lignin. Simulation results confirmed that the ratio of 5-membered to 6-membered carbon rings (r₅/r₆) was 0.79 and the average surface area (%) increase was <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="42791_2025_114_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="17" /> </InlineMediaObject> <EquationSource Format="TEX">\(\approx\)</EquationSource> <EquationSource Format="MATHML"><math> <mo>≈</mo> </math></EquationSource> </InlineEquation> 218%, indicating the predominant formation of hexagonal sp<sup>2</sup> carbon networks. Additionally, stepwise emissions of gasses such as CO, H₂, and H₂O were observed during laser irradiation, driven by dehydrogenation and deoxygenation reactions, which refined the carbonization process and increased the porosity. These findings demonstrate the underlying mechanism of eco-friendly LIG formation from biomass via MD simulations and highlight the practical potential of biomass as a sustainable LIG precursor.</p> Graphical abstract <p></p>

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Molecular dynamics investigation of biomass-derived laser-induced graphene formation

  • 期刊论文

  • 发表日期：

    2025年8月22日

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  • Hyo Jung Choi,
  • Cheol Hwan Kim,
  • Sung Yeob Jeong,
  • Bo Sung Shin

摘要

Graphene has attracted significant attention in diverse fields such as wearable devices, sensors, and energy storage systems due to its high electrical conductivity, thermal conductivity, and mechanical strength. However, conventional graphene fabrication methods involve the use of toxic chemicals and complex processes, leading to environmental and economic limitations. In this context, the synthesis of laser-induced graphene (LIG) from renewable and biodegradable biomass has recently emerged as an eco-friendly alternative. In this study, we investigated the LIG formation potential and mechanism at the atomic level using ReaxFF molecular dynamics (MD) simulations with a biomass mixture of amylose, cellulose, and lignin. Simulation results confirmed that the ratio of 5-membered to 6-membered carbon rings (r₅/r₆) was 0.79 and the average surface area (%) increase was \(\approx\) ≈ 218%, indicating the predominant formation of hexagonal sp2 carbon networks. Additionally, stepwise emissions of gasses such as CO, H₂, and H₂O were observed during laser irradiation, driven by dehydrogenation and deoxygenation reactions, which refined the carbonization process and increased the porosity. These findings demonstrate the underlying mechanism of eco-friendly LIG formation from biomass via MD simulations and highlight the practical potential of biomass as a sustainable LIG precursor.

Graphical abstract