Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions

Lindsey, Rebecca K.; Goldman, Nir; Fried, Laurence E.; Bastea, Sorin

doi:10.1038/s41467-022-29024-x

Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions

Journal Article · Thu Mar 17 00:00:00 EDT 2022 · Nature Communications

DOI:https://doi.org/10.1038/s41467-022-29024-x· OSTI ID:1855522

; Goldman, Nir; ;

Abstract

There is significant interest in establishing a capability for tailored synthesis of next-generation carbon-based nanomaterials due to their broad range of applications and high degree of tunability. High pressure (e.g., shockwave-driven) synthesis holds promise as an effective discovery method, but experimental challenges preclude elucidating the processes governing nanocarbon production from carbon-rich precursors that could otherwise guide efforts through the prohibitively expansive design space. Here we report findings from large scale atomistically-resolved simulations of carbon condensation from C/O mixtures subjected to extreme pressures and temperatures, made possible by machine-learned reactive interatomic potentials. We find that liquid nanocarbon formation follows classical growth kinetics driven by Ostwald ripening (i.e., growth of large clusters at the expense of shrinking small ones) and obeys dynamical scaling in a process mediated by carbon chemistry in the surrounding reactive fluid. The results provide direct insight into carbon condensation in a representative system and pave the way for its exploration in higher complexity organic materials. They also suggest that simulations using machine-learned interatomic potentials could eventually be employed as in-silico design tools for new nanomaterials.

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Sponsoring Organization:: USDOE

OSTI ID:: 1855522

Alternate ID(s):: OSTI ID: 1865558

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 13; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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