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چکیده
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Eutrophication is a major challenge in managing phosphorus levels in water bodies. This study explores the separation of phosphate from water using HEU zeolite through molecular dynamics simulation. Various ions, including NH4+, Mg2+, Na+, K+, Ca2+, and an electrolyte solution, were incorporated into the simulations. The ammonium-modified structure exhibited the lowest adsorption capacity, accommodating six phosphate ions per zeolite cell, while the calcium-modified structure had the highest adsorption capacity, accommodating 14 phosphate ions. The mean square displacement (MSD) analysis revealed that the calcium-modified structure had the highest displacement speed, suggesting its effectiveness in phosphate separation. Conversely, the ammonium-modified and ammonium-magnesium-modified structures had the lowest displacement speeds. The radial distribution function (RDF) analysis indicated that ammonium ions had a higher probability of being near phosphate ions compared to other ions. Concentration distribution results showed that zeolites containing NH4+-Mg2+-Na+-K+ or NH4+-Mg2+-Na+-Ca2+ ions had a higher probability of struvite crystal formation. This research demonstrates the potential of HEU zeolite for phosphate separation and provides insights into the interactions and behavior of phosphate ions within modified structures.
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