Molecular models of hematite, goethite, kaolinite, and quartz: Surface terminations, ionic interactions, nano topography, and water coordination

In light of the modern needs in mineral processing and extractive metallurgy, advanced knowledge about surface chemistry minerals is essential, especially their interactions with water. These are intimately related to several processes technology, such as flotation, wet grinding, dewatering, leaching. Hematite, goethite, quartz, kaolinite main iron ore circuits. Thus, understanding differences fundamental making lower-grade ores worthwhile. this work, we studied physical these by molecular modeling simulation, focusing on terminations, protonation degrees, ionic interactions, nano topography, water coordination. We demonstrate that exist between terminations same mineral, particularly for quartz (100) hematite (001) surfaces. Iron exhibit strong water, mainly due coordination atoms aquo ligands relatively low molecular-scale roughness, most cases. Such characteristics help explain behavior adsorption reagents difficulties dewatering drying ore. contrast, silicate present lower structuring. also show how neutral surfaces behave towards ions, cases both attraction repulsion were observed attributed surfaces' topmost atomic layering. This work provides novel insights which can connect fundamentals phenomena process engineering. Additionally, provide models computational studies.