Preface to Multiscale Simulation in Geochemistry

Liu, Xiandong; Tournassat, Christophe; Steefel, Carl I.

doi:10.1016/j.gca.2020.09.011

Cited by 2 publications

(1 citation statement)

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“…These models are usually based on a set of empirical/fitted parameters. Multiscale simulation plays the role of a bridge by translating the information generated by quantum mechanics into parameters of upscaling modelling, thus overcoming the temporal and spatial limits of quantum mechanics modelling, such as it provides constraints for geochemical modeling and the force field used in classical simulation 221 .…”

Section: Multiscale Simulationmentioning

confidence: 99%

Molecular-level understanding of metal ion retention in clay-rich materials

Liu

Tournassat

Grangeon

et al. 2022

Nat Rev Earth Environ

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Clay minerals retain or adsorb metal ions in the Earth's critical zone. Rocks, sediments and soils rich in clay minerals can concentrate rare earth elements (REEs) in ion-adsorption type deposits and are similarly effective at metallic contaminant remediation. However, the molecular-scale chemical and physical mechanisms of metal retention remain only partly understood. In this Review, we describe the nature, location and energy requirements of metal retention at clay mineral surfaces. Retention originates mainly from electrostatic interactions during cation exchange at low pH and chemical bonding in surface complexation and precipitation at neutral and high pH. Surface complexation induces surface redox reactions and precipitation mechanisms including neoformation of clay minerals layered structure. In ionadsorption type deposits, outer-sphere adsorption is the major retention mechanism of REE ions. By contrast, the use of clay minerals in pollution control relies on various mechanisms that can coexist, including cation exchange, surface complexation and nucleation-growth. To more effectively leverage clay mineral-metal interactions in resource recovery and contaminant remediation, complex mechanisms such as surface precipitation and redox reactions must be better understood; for instance, by utilizing advances in quantum mechanical calculations, close combination between synchrotron and simulation techniques, and upscaling of molecular-level information in macroscopic thermokinetic predictive models.

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Section: Multiscale Simulationmentioning

confidence: 99%