The adsorption of ions in solution onto mineral surfaces is inherently heterogeneous and complex in therms of factors such as structure and composition. This poses a challenge to quantum chemical modeling, which while full of diverse methods appropraite for a range of problems, offers few solutions that span phases (solid/liquid) and which can simultaneously accurately predict properties such as crystalline strucutre, redox energetics, and aqueous effects. Furthermore, pushing atomisic modeling to larger and larger sytem sizes poses challenges in how to ulimately back out molecular-level understanding. One approach is to combine eletronic structure calculations (such as those based on density functional theory, DFT) with information or terms from experiment, electrochemistry, and statistical thermodynamics. By partitioning solid-liquid reactions of interest into elementary steps that can be either fully captured by DFT or fully by data/analytical model terms, predictions for reaction such as inner-sphere ion sorption at mineral surfaces and early stages of dissolution can be predicted. We report details of how this DFT + thermodynamics approach have been applied to a range of molecular processes at environmental interfaces.

First principles and thermodynamics modeling of chemical processes at mineral-water interfaces

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