Upgrading polypropylene waste into laser-induced graphene in a vacuum environment: a simulation study

IF 5.8 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Carbon Letters Pub Date : 2025-02-25 DOI:10.1007/s42823-025-00880-z

Yani Guo, Qian Nie, Menglong Qu, Ye Chen, Cheng Zhang, Zhengwei Nie

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Abstract

Polypropylene waste significantly contributes to environmental pollution due to its low biodegradability. Numerous experiments have shown that laser irradiation of polymers can lead to the conversion of laser-induced graphene (LIG). In this paper, the LIG formation process in polypropylene (PP), polydimethylsiloxane (PDMS), and polypropylene/polydimethylsiloxane (PP/PDMS) systems in a vacuum environment was simulated using molecular dynamics. The LIG yields and carbon network sizes of the systems in oxygen and vacuum environments at different temperatures were analyzed to determine the optimal temperature for upgrading PP to LIG. It was observed in all three systems that the LIG structure was formed. The structure was composed not only of six-membered carbon rings, but also of five-membered and seven-membered rings, resulting in out-of-plane fluctuations and bending. A vacuum environment and high temperature promote LIG formation with high yield, large size, and minimal defects. The current study provides theoretical guidance for optimizing the laser graphene process for PP assisted with PDMS in a vacuum environment and helps to understand the mechanism underlying the conversion from polyolefins to graphene under CO₂ laser at the atomic level.

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在真空环境下将聚丙烯废料升级为激光诱导石墨烯：模拟研究

聚丙烯废弃物的生物可降解性低，对环境造成严重污染。大量实验表明，激光照射聚合物可导致激光诱导石墨烯（LIG）的转化。本文采用分子动力学方法模拟了真空环境下聚丙烯（PP）、聚二甲基硅氧烷（PDMS）和聚丙烯/聚二甲基硅氧烷（PP/PDMS）体系中LIG的形成过程。通过分析不同温度下氧环境和真空环境下体系的LIG产率和碳网尺寸，确定了PP向LIG升级的最佳温度。在这三种体系中都观察到LIG结构的形成。该结构不仅由六元碳环组成，还由五元碳环和七元碳环组成，从而产生面外波动和弯曲。真空环境和高温有利于形成产量高、尺寸大、缺陷少的LIG。本研究为在真空环境下优化PDMS辅助下的PP激光石墨烯工艺提供了理论指导，并有助于从原子水平上理解CO2激光下聚烯烃向石墨烯转化的机理。

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来源期刊

Carbon Letters CHEMISTRY, MULTIDISCIPLINARY-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

7.30

自引率

20.00%

发文量

118

期刊介绍： Carbon Letters aims to be a comprehensive journal with complete coverage of carbon materials and carbon-rich molecules. These materials range from, but are not limited to, diamond and graphite through chars, semicokes, mesophase substances, carbon fibers, carbon nanotubes, graphenes, carbon blacks, activated carbons, pyrolytic carbons, glass-like carbons, etc. Papers on the secondary production of new carbon and composite materials from the above mentioned various carbons are within the scope of the journal. Papers on organic substances, including coals, will be considered only if the research has close relation to the resulting carbon materials. Carbon Letters also seeks to keep abreast of new developments in their specialist fields and to unite in finding alternative energy solutions to current issues such as the greenhouse effect and the depletion of the ozone layer. The renewable energy basics, energy storage and conversion, solar energy, wind energy, water energy, nuclear energy, biomass energy, hydrogen production technology, and other clean energy technologies are also within the scope of the journal. Carbon Letters invites original reports of fundamental research in all branches of the theory and practice of carbon science and technology.