Influence of SiO2 particles on the nucleation and adsorption behavior of CaCO3 on PE pipe surfaces: a molecular dynamics study

• SiO2 particles regulate CaCO3 nucleation and densification via spatial confinement effects. • Higher CaCO3 concentrations promote interfacial adsorption and structured cluster formation on PE. • SiO2-CaCO3 interfaces show strong interactions but lead to brittle fracture, unlike the more ductile PE-based systems. CaCO 3 deposition is a common phenomenon that occurs in underground engineering, water treatment systems, and industrial pipelines, seriously affecting system operation efficiency. In this context, this study, based on molecular dynamics simulations, investigated the influence of SiO 2 particles on the nucleation and adsorption behavior of CaCO 3 clusters on PE surfaces. By simulating CaCO 3 solutions at different concentrations and varying numbers and sizes of SiO 2 particles, the effects on the growth, aggregation, and densification processes of CaCO 3 clusters were analyzed. The results indicated that an increase in solution concentration promoted the adsorption of CaCO 3 clusters, while the number and size of SiO 2 particles significantly affected the aggregation and densification processes by regulating the growth rate and structural stability of the clusters. The SiO 2 particles were also found to play a regulatory role in the interfacial adsorption behavior and mechanical properties of the CaCO 3 clusters. The SiO 2 CaCO 3 system further exhibited strong interfacial interactions, leading to brittle fracture. Therefore, this study offers theoretical support for mineral crystallization control and anti-scaling strategies in drainage systems.