AI-Accelerated Synthesis of Targeted Nanoparticle Heterostructures Using Agent-Based Sequential Learning

  • Type:
    Conference Presentation
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  • Conference Type:
    AIChE Annual Meeting
  • Presentation Date:
    November 17, 2021
  • Duration:
    20 minutes
  • Skill Level:
    Intermediate
  • PDHs:
    0.50

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We present a method to synthesize nanoparticles with specific structural features according to AI predictions. We trained a Gaussian process (GP)-based sequential learning agent using previously gathered scanning transmission electron microscopy (STEM) images and energy dispersive X-ray spectroscopy (EDS) maps to predict new nanoparticle compositions in the 4, 5, and 6-element chemical spaces with a high likelihood of exhibiting a single interface between two distinct phases. After synthesizing nanoparticle arrays according to the agent-predicted compositions using scanning probe block copolymer lithography, we characterized them using STEM and EDS, determining the composition and number of interfaces, and provided the GP-agent with the results. Here, we present the results from several iterations of this process in which 18 of 19 compositions successfully yielded a multi-element nanoparticle with the desired single-interface. We also discuss the prospects for further application of this methodology to predict new structural features, quantify catalytic figures of merit, and screen nanoparticle megalibraries for large-scale materials discovery.
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Checkout

Checkout

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Individuals

AIChE Member Credits 0.5
AIChE Members $19.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $29.00
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