Projects per year
Abstract
Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine-learning methods, combining on-the-fly acceleration for first-principles molecular dynamics with message-passing neural-network potentials. The first step allows for the rapid sampling of chemical structures with very little prior knowledge required; the second step affords state-of-the-art accuracy and predictive power. We apply the method to the thermal reduction of GO, which we describe in a realistic (ten-nanometre scale) structural model. Our simulations are consistent with recent experimental findings, including X-ray photoelectron spectroscopy (XPS), and help to rationalise them in atomistic and mechanistic detail. More generally, our work provides a platform for routine, accurate, and predictive simulations of diverse carbonaceous materials.
Original language | English |
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Article number | e202410088 |
Number of pages | 6 |
Journal | Angewandte Chemie - International Edition |
Volume | 63 |
Issue number | 52 |
Early online date | 13 Nov 2024 |
DOIs | |
Publication status | Published - 20 Dec 2024 |
MoE publication type | A1 Journal article-refereed |
Keywords
- carbon materials
- computational chemistry
- graphene
- machine learning
- neural-network potentials
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Research data for "Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide"
El-Machachi, Z. (Creator), Frantzov, D. (Contributor), Nijamudheen, A. (Contributor), Zarrouk, T. (Contributor), Caro, M. A. (Supervisor) & Deringer, V. (Supervisor), Zenodo, 30 Oct 2024
DOI: 10.5281/zenodo.14013191, https://zenodo.org/records/14013192
Dataset
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ATCAR: Uusien hiilipohjaisten materiaalien suunnittelu atomiskaalassa (ATCAR)
Caro, M. (Principal investigator), Zarrouk, T. (Project Member), Pršlja, P. (Project Member), Jana, R. (Project Member), Quliyeva, U. (Project Member), Järvinen, K. (Project Member) & Mäkimartti, V. (Project Member)
01/09/2023 → 31/08/2027
Project: Academy of Finland: Other research funding
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NEXTCELL: Next generation interatomic potentials to simulate new cellulose based materials
Caro, M. (Principal investigator)
01/09/2020 → 31/08/2025
Project: Academy of Finland: Other research funding
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ExaFF: Exascale-ready machine learning force fields
Caro, M. (Principal investigator), Veit, M. (Project Member), Zarrouk, T. (Project Member), Muhli, H. (Project Member), Kloppenburg, J. (Project Member) & Hernandez Leon, P. (Project Member)
01/01/2022 → 31/12/2024
Project: Academy of Finland: Other research funding