• 文献标题:   Machine Learning Guided Synthesis of Flash Graphene
  • 文献类型:   Article
  • 作  者:   BECKHAM JL, WYSS KM, XIE YC, MCHUGH EA, LI JT, ADVINCULA PA, CHEN WY, LIN J, TOUR JM
  • 作者关键词:   flash graphene, flash joule heating, machine learning, nanomanufacturing
  • 出版物名称:   ADVANCED MATERIALS
  • ISSN:   0935-9648 EI 1521-4095
  • 通讯作者地址:  
  • 被引频次:   19
  • DOI:   10.1002/adma.202106506 EA FEB 2022
  • 出版年:   2022

▎ 摘  要

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.