Removal of Heavy Metal Particles by LTJ, ANA, SVR, BEC and MER zeolites particles: A Molecular Dynamics Simulation Study

Document Type : Research Paper


1 Faculty of Chemical, Petroleum, and Gas Engineering, Semnan University, Semnan, 35131-19111, Iran

2 Department of Nanotechnology, New Sciences and Technologies Paradise, Semnan University, Iran

3 Chemical Engineering Deapartment , Amirkabir University of Technology , Tehran , Iran


In present study, molecular dynamics simulation of Cadmium (II), Lead (II) and Copper (II) removal from aqueous electrolyte solutions using the ion-exchange process with the zeolite particles was done. The results showed that, most of the particles had the highest affinity of ion exchanging with Lead (II) and the lowest affinity with Copper (II). The calculated mean ion-exchange ratios showed that, except for the zeolites which their pore sizes are in the same range of heavy-metal ions’ size, an inverse relationship exists between this ratios and pore size of the zeolites. Furthermore, the ion-exchanging of zeolites LTJ, ANA, SVR, BEC and MER with aqueous electrolyte mixtures containing equal amounts of Cadmium (II), Lead (II) and Copper (II) were simulated. The results demonstrated that in the competitive exchange of electrolyte mixtures, the maximum mean ion-exchange ratio belongs to the ion which has the highest ratio in the single-ion system. Moreover, ion-exchanging of zeolites LTJ, ANA, SVR, BEC and MER with an aqueous electrolyte solution containing Copper (II), in the temperature range of 300-345 K were simulated. The results showed that, no significant change in the mean ion-exchange ratios were found as a result of temperature variations.