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Technical Note

Data-Driven Inverse Design of Low-Dimensional Nanocarbons: Revealing Hidden Growth-Properties Relationships and Identifying Universal Descriptors

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Submitted:

25 December 2023

Posted:

27 December 2023

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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.
Keywords: 
Subject: Chemistry and Materials Science  -   Nanotechnology
Figure 1. A visual representation showcases the data-based methodology employed to finely adjust and enhance the characteristics of low-dimensional nanocarbons. This systematic approach combines theoretical modeling, precise synthesis, characterization, and machine learning to enable the proactive engineering of low-dimensional nanocarbons through prediction.
Figure 1. A visual representation showcases the data-based methodology employed to finely adjust and enhance the characteristics of low-dimensional nanocarbons. This systematic approach combines theoretical modeling, precise synthesis, characterization, and machine learning to enable the proactive engineering of low-dimensional nanocarbons through prediction.
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Author Contributions

Conceptualization, A.L.; methodology, A.L. and O.G.; validation, A.L. and O.G.; formal analysis, A.L. and O.G.; investigation, A.L. and O.G.; resources, A.L. and O.G.; data curation, A.L. and O.G.; writing—original draft preparation, A.L.; writing—review and editing, A.L.; visualization, A.L.; supervision, A.L.; project administration, A.L. and O.G.; funding acquisition, A.L. and O.G. All authors have read and agreed to the published version of the manuscript.

Funding

This research work is jointly supported and funded by the Scientific and Technological Research Council of Turkey (TÜBİTAK) and the Russian Foundation for Basic Research (RFBR) - Russian Center of Scientific Information (RCSI) according to the research project № 20-58-46014.

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

Not applicable.

Acknowledgments

The publication cost of this paper was covered by funds from the Russian Foundation for Basic Research (RFBR) - Russian Center of Scientific Information (RCSI) according to the research project No. 20-58-46014.

Conflicts of Interest

The authors declare no conflict of interest.
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Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
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