Molecular mechanisms of CO₂ mineralization on wetting nanoscale surfaces using molecular simulations and metadynamics.

ABSTRACT: Carbonatable minerals on earth have significant potential to act as gigatonne-scale CO₂ sinks. Many carbon removal managements rely on CO₂ mineralization on wetting mineral surfaces. Realizing their carbon removal potential requires a fundamental understanding of the atomic-scale mechanisms of mineral carbonation. This study employs reactive/non-reactive molecular simulations and well-tempered metadynamics to elucidate the complete interfacial CO₂ mineralization pathways within a portlandite mesopore adsorbed with a nanometric water film. Here we reveal quantitatively, for the first time, a global CO₂ mineralization spectrum describing the local molecular environment and the thermodynamics of the five critical steps: water adsorption, calcium dis

SUBMITTER: Zhu X 

PROVIDER: S-EPMC12663369 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature