Molecular dynamics simulation for the impact of an electrostatic field and impurity Mg2+ ions on hard water

A detailed analysis of the structural parameters and dynamic parameters of hard water solutions under an external electrostatic field was performed by molecular dynamics (MD) simulations with the presence of impurity Mg2+ ions. The CaCl2 aqueous solution was chosen in the study as hard water because calcium carbonate is the main component of water scale. The effects on the CaCl2 aqueous solution caused by adding different numbers of Mg2+ ions and using an electrostatic field are examined in terms of the self-diffusion coefficient of Ca2+ ions and water molecules, the residence time of water molecules in the first water shell of Ca2+ ions, solution viscosity, characteristics of hydrogen bonds and some structural parameters, and how these effects influence the formation process of calcium carbonate when there are CO32 ions. The goal behind the study is to attain additional insights into the influence on the scale-inhibiting performance with the presence of impurity Mg2+ ions when electrostatic anti-fouling technology is used practically in hard water.