Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface

Orthoclase (K-feldspar) is one of the natural inorganic materials, which shows remarkable potential toward removing heavy metal ions from aqueous solutions. Understanding the interactions of the orthoclase and metal ions is important in the treatment of saline wastewater. In this paper, molecular dynamics simulations were used to prove the adsorption of different ions onto orthoclase. The adsorption isotherms show that orthoclase has remarkable efficiency in the removal of cations at low ion concentrations. Aluminol groups are the preferential adsorption sites of cations due to higher negative charges. The adsorption types and adsorption sites are influenced by the valence, radius, and hydration stability of ions. Monovalent cations can be adsorbed in the cavities, whereas divalent cations cannot. The hydrated cation may form an outer-sphere complex or an inner-sphere complex in association with the loss of hydration water. Na⁺, K⁺, and Ca²⁺ ions mainly undergo inner-sphere adsorption and Mg²⁺ ions prefer outer-sphere adsorption. On the basis of simulation results, the mechanism of ion removal in the presence of orthoclase is demonstrated at a molecular level.