Molecular Mechanisms of Humic Acid in Inhibiting Silica Scaling during Membrane Distillation

Membrane distillation (MD) efficiently desalinizes and treats high-salinity water as well as addresses the challenges in handling concentrated brines and wastewater. However, silica scaling impeded the effectiveness of MD for treating hypersaline water and wastewater. Herein, the effects of humic acid (HA) on silica scaling behavior during MD are systematically investigated. The interaction mechanism between typical components of HA and active silica was evaluated by molecular dynamics simulations. We find that the addition of HA alleviated the significant decrease in water flux, with recoveries surpassing 60% and 80% at 10 and 20 ppm of HA, respectively. Quantum chemical calculations indicate that the presence of HA greatly raised the free-energy barriers of silica polymerization compared to the system without HA (489.7 vs 45.1 kJ mol^-1). Moreover, the interaction between HA molecules and silica significantly weakened the diffusion capacity of silica scale in water (diffusion coefficient from 1.04 × 10^-5 to 0.08 × 10^-5 cm² s^-1), consequently decreasing the likelihood of contact between silica scale and the hydrophobic membrane. Finally, a neural network analysis model for the HA and silica interaction was developed to design effective inhibitors for silica polymerization. Overall, this study develops nanoscale modeling and simulations to understand how HA inhibits silica scaling in membrane processes, guiding the formation of new approaches to enhance MD performance.