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Crystallisation of Minerals

The formation of minerals is of great significance in many fields from minerals processing, through scale formation, to environmental chemistry. Our research focuses on trying to understand the mechanisms by which minerals form from ions in aqueous solution, with a particular focus on biominerals such as calcium carbonate, phosphate, sulphate and oxalate. This involves trying to understand both the “non-classical” nucleation of minerals via ion pairs and precursor species, as well as the pathways and thermodynamics by which ions and molecules adsorb to mineral surfaces leading to growth of a particle. Our approach involves using bias-accelerated molecular dynamics simulation of ion association to map out free energy landscapes for complex crystallisation processes.

Calcite free energy surface
Free energy landscape for adsorption of a Ca2+ ion from water at the obtuse (left) and acute (right) steps of the mineral calcite when carbonate is already adsorbed at either the bottom (a,b) or top (c,d) of the step edge. See M. De La Pierre, P. Raiteri, A. G. Stack, and J. D. Gale. 2017. “Uncovering the Atomistic Mechanism for Calcite Step Growth.“Angewandte Chemie-International Edition, 56 (29): 8464-8467.