Jianyong He, Yuehua Hu
The interaction mechanisms of flotation reagents including pyrogallic acid (pyGA), gallic acid (GA), and tannic acid (TA) adsorption onto fluorite (100) and calcite (104) surfaces were investigated through first-principles calculations, molecular mechanics (MM), and molecular dynamics (MD) methods to understand the spatial effects of the molecules. First-principles calculations indicated that GA and pyGA could adsorb more strongly onto the fluorite surface compared to the calcite surface. In contrast, the MM and MD results showed that TA had a preference for adsorption onto the calcite surface over the fluorite surface. These findings align with previously reported flotation results. Further analysis revealed that the observed differences in interactions were attributed to the distinct balance of chemical and van der Waals forces at play on the various mineral surfaces.
@article{287d8702-9ccd-45ac-afae-c19ad2f0cd7b,
title={Computational insights into the adsorption mechanism of gall 2020 Minerals E},
author={Jianyong He and Yuehua Hu},
year={2026},
language={en}
}TY - JOUR TI - Computational insights into the adsorption mechanism of gall 2020 Minerals E AU - Jianyong He AU - Yuehua Hu PY - 2026 LA - en ER -
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