Influence of Electrostatic Field on Mixed Aqueous Solution of Calcium and Ferrous Ions: Insights from Molecular Dynamics Simulations

Abstract

In order to investigate the anti-scaling and anti-corrosion characteristics of an electrostatic anti-fouling system in the application process, the influence of an electrostatic field (EF) on the structure and dynamics of hydrated Ca2+ and hydrated Fe2+ in a mixed aqueous system was studied through the calculation and analysis of the radial distribution function (RDF), self-diffusion coefficients, viscosity, and hydrogen bond structure by using molecular dynamics simulation. The study results show that the EF can decrease the radius of the first water shell of hydrated Ca2+ but increase that of Fe2+, which will reduce the possibility of forming calcite. The EF can make water molecules and Fe2+ more active, which can hinder iron release and thus decrease iron corrosion products. In addition, the EF can enhance the hydrogen structure of water molecules in the aqueous solution.