Simulating the binding of key organic functional groups to aqueous calcium carbonate species

A Schuitemaker and J Aufort and KB Koziara and R Demichelis and P Raiteri and JD Gale, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27253-27265 (2021).

DOI: 10.1039/d1cp04226b

The interaction of organic molecules with mineral systems is relevant to a wide variety of scientific problems both in the environment and minerals processing. In this study, the coordination of small organics that contain the two most relevant functional groups for biomineralisation of calcium carbonate, namely carboxylate and ammonium, with the corresponding mineral ions are examined in aqueous solution. Specifically, two force fields have been examined based on rigid-ion or polarisable models, with the latter being within the AMOEBA formalism. Here the parameters for the rigid-ion model are determined to target the accurate reproduction of the hydration structure and solvation thermodynamics, while both force fields are designed to be compatible with the corresponding recently published models for aqueous calcium carbonate. The application of these force fields to ion pairing in aqueous solution is studied in order to quantitatively determine the extent of association.

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