Theoretical studies on akaganeite (hydrate �-FeOOH with Cl-) and schwertmannite (hydrate �-FeOOH with SO42-) crystals were carried out using planewave DFT methods to investigate the structure information of these minerals. Experimental NMR data on H2O dynamics are included to compare with the calculated dynamics. Larger models of akaganeite were constructed to study the interactions between surfaces of this mineral during the aggregation process and the subsequent transformation reaction of akaganeite to hematite. MD simulations of such propagation and transformation reactions were performed with planewave DFT methods. Longer time scale MD simulations were accessible using the ReaxFF reactive force field method. Results from the ReaxFF calculations were compared to the DFT calculations and provide valuable insights for understanding chemical reactions of iron minerals.

DFT and reactive force filed studies of β-FeOOH

243rd National Meeting (2012)

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