期刊
ADVANCED MATERIALS
卷 34, 期 12, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.202106506
关键词
flash graphene; flash Joule heating; machine learning; nanomanufacturing
类别
资金
- Air Force Office of Scientific Research [FA9550-19-1-0296]
- DOE-NETL [DE-FE0031794]
- National Science Foundation Graduate Research Fellowship Program
- National Science Foundation [1825352]
- United States National Energy Technology Laboratory [DE-FE0031645]
- U.S. Army Corps of Engineers, ERDC [W912HZ-21-2-0050]
Machine learning models are utilized to investigate the factors driving the transformation of amorphous carbon into graphene nanocrystals, showing potential in improving bulk crystallinity through Bayesian meta-learning algorithms.
Advances in nanoscience have enabled the synthesis of nanomaterials, such as graphene, from low-value or waste materials through flash Joule heating. Though this capability is promising, the complex and entangled variables that govern nanocrystal formation in the Joule heating process remain poorly understood. In this work, machine learning (ML) models are constructed to explore the factors that drive the transformation of amorphous carbon into graphene nanocrystals during flash Joule heating. An XGBoost regression model of crystallinity achieves an r(2) score of 0.8051 +/- 0.054. Feature importance assays and decision trees extracted from these models reveal key considerations in the selection of starting materials and the role of stochastic current fluctuations in flash Joule heating synthesis. Furthermore, partial dependence analyses demonstrate the importance of charge and current density as predictors of crystallinity, implying a progression from reaction-limited to diffusion-limited kinetics as flash Joule heating parameters change. Finally, a practical application of the ML models is shown by using Bayesian meta-learning algorithms to automatically improve bulk crystallinity over many Joule heating reactions. These results illustrate the power of ML as a tool to analyze complex nanomanufacturing processes and enable the synthesis of 2D crystals with desirable properties by flash Joule heating.
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