Lukin, A.; Gülseren, O. Data-Driven Inverse Design of Low-Dimensional Nanocarbons: Revealing Hidden Growth-Properties Relationships and Identifying Universal Descriptors. Preprints2023, 2023122057. https://doi.org/10.20944/preprints202312.2057.v1
APA Style
Lukin, A., & Gülseren, O. (2023). Data-Driven Inverse Design of Low-Dimensional Nanocarbons: Revealing Hidden Growth-Properties Relationships and Identifying Universal Descriptors. Preprints. https://doi.org/10.20944/preprints202312.2057.v1
Chicago/Turabian Style
Lukin, A. and Oğuz Gülseren. 2023 "Data-Driven Inverse Design of Low-Dimensional Nanocarbons: Revealing Hidden Growth-Properties Relationships and Identifying Universal Descriptors" Preprints. https://doi.org/10.20944/preprints202312.2057.v1
Abstract
Recent advances in nanomaterials have been heavily influenced by low-dimensional nanocarbon allotropes. In particular, carbyne has attracted attention for its potential as a true one-dimensional carbon chain with sp1 hybridization. To maximize the capabilities of this material, we employ a focused data-driven inverse design approach based on the carbon nanomaterials genome concept. This involves using deep learning neural network models to identify key descriptors tied to desired properties, enabling property prediction and reverse engineering of nanocarbons. Our iterative approach entails: (i) gathering growth/property data on nanostructures; (ii) identifying informative numerical/categorical predictors; (iii) developing deep learning models mapping descriptors to properties; (iv) refining models with new insights; (v) determining required descriptors/conditions for target properties via inverse mapping; (vi) validating models by synthesizing predicted nanostructures; and (vii) enhancing models with validation data. This allows uncovering hidden growth-property connections, precisely tuning nanocarbons for desired attributes. We introduce new methodologies including exciting synergistic effects, synchronizing atomic vibrations, active screen plasma, energy-driven transformations, surface acoustic micro/nano-manipulation, doping and directed self-assembly to expose relationships and integrate insights into the inverse design flow. This research promises to accelerate discovery of next-generation low-dimensional nanocarbons with exceptional properties and applications.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
