Rationalizing the selection of cleaning solution type through quantum chemical calculations

Abstract

The surface water sources for water supply are contaminated with substances that cause water discoloration. These substances include soluble humic and fulvic acids, which are retained on the surface during ultrafiltration membrane treatment, forming a fouling layer that deteriorates membrane performance and reduces membrane productivity. These substances also form a mixed fouling layer with water-soluble metals and coagulants. This work proposes a theoretical justification for cleaning solutions capable of restoring the properties of ultrafiltration membranes. Quantum-chemical calculations and modeling were chosen as the method for prediction and justification. EDTA-Na, SDS, and sodium tripolyphosphate can wash away the fouling layer, but it is impossible to justify the use of mixtures of these substances theoretically. As the quantum-chemical analysis showed, each of these substances has a tendency to wash away the fouling layer. However, it is impossible to justify the use of mixtures of these substances from a theoretical point of view. The pollutants in surface waters have a complex organomineral composition. Considering this, optimal components and concentration ratios of reagents for ultrafiltration membrane cleaning cannot be determined using quantum-chemical prediction methods, so experimental studies of cleaning processes are necessary.