Influence on ferric chloride aqueous solution caused by external electrostatic field: A molecular dynamics simulation study

Abstract

A detailed analysis of structural properties and dynamic properties of ferric chloride aqueous solution under external electrostatic fields with different intensities was performed by molecular dynamics (MD) simulations. The effects on the ferric chloride aqueous solution caused by using an electrostatic field were examined in terms of the radial distribution function of the Fe3+ ion and water molecule/Cl-, coordination number of water/Cl- around the Fe3+ ion, characteristics of hydrogen bonds, solution viscosity, and how these effects influence the hydrolysis process of the Fe3+ ion. The goal behind the study is to attain additional insights into the mechanism of electrocoagulation when ferric chloride is used as coagulant, and provide a fundamental basis for the practical use of this technology.