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Modelling the mineral-fluid interface: challenges and perspectives

Abstract

Minerals in nature are a stage for chemistry to perform. From dissolution and crystal growth, to catalytic processes that synthesise new chemicals, these processes play a main role in supporting life, weathering and forming soil, distributing nutrients and cycling of elements on the earth’s crust. Evidence shows that these reactions are also likely to occur on extra-terrestrial bodies.[1] While they are well known at a macroscopic scale and within the domain of the geosciences, there is a lack of knowledge in the reaction mechanisms and adsorption processes that underpin them.

For example, we know that some reactions occurring at the mineral-fluid interface can naturally harvest carbon dioxide, through either precipitating it as carbonate mineral or reducing it into fuel.[2] However, we lack understanding on how to mimic this chemistry to address our environmental challenges. Another example is offered by living organisms who have the powerful ability to synthesize minerals with specific crystal structures, textures, shapes, sizes and compositions as part of their functional hard tissues. This is way beyond our current limitations in materials synthesis.[3]

Computer modelling can provide insights into the atomic scale processes that lead to these macroscopic phenomena, both via helping to interpret experiments and making predictions that can direct experiments.[4] The main challenge here is developing a realistic, thermodynamically and kinetically predictive model able to access significant size and time scales at an affordable computational cost.

This presentation will show research undertaken in my group, where ab initio, semi-empirical and classical computational methods are used to investigate the fundamental chemistry and physics of complex mineral systems.

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[1] a) Hochella and White Ed., Reviews in Mineralogy, Mineral-Water Interface Geochemistry, 2013, Vol 23; b) Putnis and Ruiz-Agudo, Elements 2013, Vol 9, issue 3, 177.
[2] a) Elements 2013, Vol 9, issue 2; b) Elements 2023, Vol 19, issue 3.
[3] Demichelis et al., Annu. Rev. Mater. Res. 2018 48, 327-352 [4] a) Demichelis et al. Nat. Commun. 2011, 2, 590; b) Jiang et al., Nat. Commun. 2019, 10, 2318; c) Schuitemaker et al. J. Chem. Phys. 2021, 154, 164504; d) Schuitemaker et al. Phys. Chem. Chem. Phys. 2024, 26, 4909.