Understanding the effect of temperature, concentration, and substrate material on CaCO3 scaling: Molecular dynamics simulations and density functional theory

Abstract

Due to the complexity of scaling mechanism, conclusions obtained from different experiments could be controversial. To reveal the scaling mechanism at the molecular level, this work studies the effect of temperature, ion concentration, and substrate material on CaCO3 scaling via molecular simulation. Molecular dynamics (MD) calculations show that CaCO3 tends to form above a specific critical temperature in different systems. Affected by the interaction of scaling ions and clusters, the scaling ability of Fe(111) first increases and then decreases with increasing concentration. Moreover, the results of MD and density functional theory (DFT) show that the scaling capacity of Fe(111), Ni(111), and Cu(111) decreases successively. This work would throw light on studying scaling mechanism in complex environment.