Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions

13 December 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

Shock
Chemistry
CO
Carbon Monoxide
shockwave-driven
detonation
detonation soot
carbon condensation
Ostwald ripening
chemistry-mediated
ChIMES
reactive simulation
atomistic simulation

Supplementary materials

Title
Description
Actions
Title
Ostwald Ripening GIF
Description
Movie of a single carbon and instantaneously bonded oxygen atoms moving between two clusters
Actions

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