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A Toolkit to Enable Hydrocarbon Conversion in Aqueous Environments
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Automating the Analysis of Substrate Reactivity through Environment Interaction Mapping.

Thiago H da Silva1, Jalen Lu1, Zayah Cortright1

  • 1Department of Chemistry and Biochemistry, Boise, Idaho 83725, United States.

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|May 29, 2025
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Summary
This summary is machine-generated.

This study presents a new automated method to explore how atoms and molecules interact with surfaces. It uses symmetry-invariant features and machine learning for efficient and comprehensive analysis of interaction sites, even for complex systems.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Understanding substrate-adsorbate interactions is vital for catalysis, solvation, and molecular recognition.
  • Conventional methods for determining interaction configurations often lack efficiency and struggle with low-symmetry or poorly understood systems.

Purpose of the Study:

  • To develop a systematic and automated methodology for exploring substrate-adsorbate configuration spaces.
  • To enable comprehensive and non-redundant sampling of interaction sites, independent of substrate dimensionality.

Main Methods:

  • Defining and discretizing a contact space around the substrate.
  • Employing symmetry-invariant descriptors to characterize local atomic environments.
  • Utilizing unsupervised machine learning for clustering and hierarchical analysis of interaction sites.

Main Results:

  • The automated method successfully recovers symmetry intuition and identifies high-symmetry sites on ideal substrates.
  • The approach demonstrates adaptability and seamless application to substrates with lower symmetry.
  • Comprehensive and non-redundant sampling of the configuration space is achieved.

Conclusions:

  • This novel methodology offers an efficient and systematic way to explore complex interaction configurations.
  • The approach is broadly applicable across various scientific domains requiring the study of surface interactions.
  • It overcomes limitations of traditional methods, particularly for systems lacking high symmetry.