An eco-friendly antimicrobial sulfur quantum dot scale inhibitor (CMC-SQDs) synthesized using carboxymethyl cellulose (CMC) showed strong inhibition of calcium sulfate (CaSO4) at a concentration just below 1 mg/L, with an inhibition efficiency exceeding 99 %. However, the precise interaction process between CMC-SQDs and CaSO4 remains unclear. This article investigates the effectiveness of SQDs in inhibiting the formation of CaSO4 and calcium carbonate (CaCO3) scales. Through static scale inhibition tests, molecular dynamics simulations, and quantum chemical calculations, the study aims to elucidate the different impacts of CMC-SQDs on CaSO4 and CaCO3 scale formation. The research focuses on understanding the relationship between the structural activity of CMC-SQDs and their scale-inhibiting performance and delving into the underlying mechanisms of scale inhibition. The findings describe the role of SQDs in a water-based solution, acting as persistent "nanodusts" that interact with calcium (Ca2+) ions and sulfate ions. CMC forms complexes with Ca2+ ions, and the presence of SQDs enhances the van der Waals force, indirectly increasing the resistance of associated ions and the binding energy on the surface of precipitated gypsum. Conversely, SQDs exhibit weak surface stability and have minimal binding energy when interacting with calcite, leading to limited occupation of available adsorption sites.
Keywords: CMC-SQDs; Molecular dynamics simulation; Nanodusts; Quantum chemical calculation; Scale inhibition mechanism.
Copyright © 2024 Elsevier B.V. All rights reserved.