Adsorption mechanism of Pb²⁺ in montmorillonite nanopore under various temperatures and concentrations

Adsorption of lead (Pb²⁺) onto the montmorillonite (Mt) surface is one of the key approaches to remove Pb²⁺ in geological and environmental engineering. Temperature and initial Pb²⁺ concentration are two essential factors that influence the adsorption capacity of Mt on absorbing Pb²⁺. However, the nanoscale governing mechanism of temperature and initial concentration on Pb²⁺ adsorbing of Mt is still unclear. This research performed comprehensively molecular dynamics (MD) simulations to investigate how temperature and initial concentration affect the dynamic Pb²⁺ adsorption of Mt nanopore. The Pb²⁺ removal ratio shows a two-stage variation with the increase of initial Pb²⁺ concentration. Temperature controls the maximum initial Pb²⁺ concentration for complete Pb²⁺ removal by changing the maximum adsorption energy of Mt. Temperature also influences the maximum adsorption capacity and Pb²⁺ removal ratio of Mt nanopore indirectly by changing diffusion and hydration state of Pb²⁺. The initial Pb²⁺ concentration corresponding to the maximum adsorption energy coincides with the maximum initial Pb²⁺ concentration determined by the Pb²⁺ removal ratio. Lower adsorption energy and higher level of hydration and diffusion make Pb²⁺ absorbing on Mt surface become more difficult, reducing the Pb²⁺ adsorbing capacity of Mt. The initial Pb²⁺ concentration influences adsorption capacity and Pb²⁺ removal ratio not only via altering the quantity of Pb²⁺ but also through controlling the adsorption energy of Mt, as well as the diffusion and hydration state of Pb²⁺. With the increase of initial Pb²⁺ concentration, the hydration of Pb²⁺ is weakened while the adsorption energy of Mt and diffusion of Pb²⁺ are enhanced.