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Reactive force fields for aqueous and interfacial magnesium carbonate formation.

Siavash Zare1, Mohammad Javad Abdolhosseini Qomi1

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We developed new ReaxFF force fields for magnesium in water and at mineral interfaces. These models explain fast magnesite formation by showing how carbonate attaches to magnesium surfaces.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Geochemistry

Background:

  • Developing accurate force fields for magnesium (Mg) is crucial for understanding mineral-water interactions.
  • Existing models often struggle to capture the complex behavior of Mg ions and their interactions with water and mineral surfaces.

Purpose of the Study:

  • To create robust ReaxFF parameter sets for Mg/C/O/H systems in both aqueous and interfacial environments.
  • To investigate the behavior of magnesium-containing minerals and their interfaces with water, particularly focusing on ion interactions and surface adsorption.

Main Methods:

  • Developed two ReaxFF force fields: an aqueous one for Mg ions and an interfacial one for minerals.
  • Parameterized and validated force fields against various Mg-bearing crystals and Mg2+-water binding energies.
  • Applied the force fields to simulate forsterite-water and brucite-water interfaces, including bicarbonate interactions.

Main Results:

  • Observed long-range proton transfer deprotonating bicarbonate to carbonate at mineral-water interfaces.
  • Calculated an energy barrier (0.22 eV) for carbonate attachment to Mg surfaces, consistent with aqueous ion pairing.
  • Found anisotropic and heterogeneous diffusion of hydroxide ions on mineral surfaces.

Conclusions:

  • The new ReaxFF force fields accurately model Mg interactions in diverse chemical environments.
  • The findings provide mechanistic insights into the experimentally observed rapid magnesite nucleation and growth under specific conditions.