Application of Furan-Functionalized MCM-41 for the Removal of Cu(II) from Water, Experimental Study, and Mont Carlo Simulation

Document Type : Research Article


Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, I.R. IRAN


In this study, the two novel modified structures of MCM-41 with furan ring were synthesized for the removal of Cu(II) ions from water. These novel adsorbents were synthesized by amination of MCM-41 using 3-Amino-propyltrimethoxy-silane and 3- (2-aminoethylamino) propyltrimethoxy-silane in the first step, and then using a furfural compound And the condensation reaction, the MCM-41 modified with furan groups, abbreviated as MCM-41@NO and MCM-41@N2O.Characterization and investigation of the adsorbent structure was performed using XRD, FT-IR, and BET. The concentration of soluble ions with Flame Atomic Absorption Spectrometry (FAAS) was determined. The adsorbent efficiency in removing copper ions was studied by examining variables such as adsorbent dose, pH, contact time, and soluble temperature. The equilibrium of adsorption of both absorbents fits into the Freundlich isotherm model. The kinetics study of adsorption shows the second order of kinetics for both absorbents. The study of the adsorption of Cu2+(aq) on the MCM-41@NO by using Monte Carlo molecular mechanics is the innovation of this work. The results of these calculations are compared to experimental results. The results of calculations show that the Cu2+ ions at 1.63Å from the surface of absorbent with 0.75 kcal/mol energy have the maximum probability of distribution.


Main Subjects

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