Understanding the flocculation mechanism of quartz and kaolinite with polyacrylamide in seawater: A molecular dynamics approach

The scarcity of water resources for mining activities drives the search for new low-quality water sources such as well-water and seawater. Seawater was found to be a promising alternative, but it may pose significant operational challenges, for example, when it needs to be recovered from the tailings in thickening stages for subsequent recycling. This is mainly explained by the high saline environment and colloidal magnesium precipitates that are generated at highly alkaline conditions. In this work, we use molecular dynamics (MD) simulations to understand the affinity of the flocculant with colloidal magnesium precipitates and the main minerals that make up a mining tailing such as quartz and kaolinite. The results are contrasted with the in-situ characterization of aggregates through the Focused Beam Reflectance Measurement (FBRM). Through X-ray diffraction, it was found that the magnesium precipitates are mainly composed of brucite crystals. The MD results allowed to explain the experimental results, mainly when solid magnesium precipitates appear at high pH, where the flocculant loses its effectiveness sharply. This is related to the undesired association among the flocculant with brucite. The adsorption is mainly carried out by the interaction between the deprotonated oxygen from the acrylic group of the polymer and the oxygen from the hydroxide of the brucite surface. There is also a significant contribution of hydrogen bonding between nitrogen from the acrylamide group and oxygen from the hydroxide.