High-Performance Barium Sulfate Scale Inhibitors: Monomer Design and Molecular Dynamics Studies

A novel efficient barium sulfate scale inhibitor was designed by examining important quantum parameters such as adsorption energy, solubility, steric hindrance parameter, and entanglement molecular weights. Through molecular simulation techniques, it was found that the carboxylic acid group of the scale inhibitor molecule could transfer an average of 0.07 e− electrons to the barium sulfate surface. During molecular dynamics simulations, closer adsorption between oxygen atoms and barium ions in the scale inhibitor was observed, which resulted from van der Waals forces. Based on the simulation results at the molecular level, we successfully prepared this scale inhibitor by free radical polymerization and verified its high efficiency in our experiments: the scale inhibition efficiency was as high as 89.1% when used at a concentration of 160 mg/L under the conditions of pH = 7 and 70 °C. In addition, by SEM and XRD analyses, we further confirmed the consistency of the scale inhibition mechanism of the scale inhibitor with the molecular simulation results.