Efficiency of FAU Zeolite in Water Purification and Pollutant Removal Using Molecular Dynamics Simulations

Water pollution is a serious threat to the life of all living things, with devastating environmental and health consequences, and water protection is a collective responsibility that requires global cooperation and a change in consumption patterns. Excessive ammonia in water sources threatens aquatic life and severely reduces the quality of drinking water. Ammonia can also enter water from many sources, such as chemical fertilizers, sewage, industrial activities, and the excretion of some aquatic animals, which increases toxicity and reduces the amount of dissolved oxygen in the water. Zeolite is a mineral with a crystalline structure that has a network of microscopic pores and channels with ion exchange and adsorption properties. FAU Zeolite, also known as Faujasite, has the ability to absorb water and gases and is used as a moisture absorber or to remove contaminants. In water purification, zeolite is particularly useful for removing ammonia and heavy metals. In this project, zeolite was used as an adsorbent to absorb ammonia from water, and its efficiency was investigated using molecular dynamics simulation in the Materials Studio software. This method provided valuable insight into molecular interactions and the efficiency of zeolite in the water purification process. Molecular dynamics analysis was performed to observe the porous zeolite to adsorb ammonia (NH۳) from water as the main pollutant. The ion tracking path and the performance of the radial distribution function and diffusion coefficient in water molecules were investigated in detail. The results of the radial distribution function analysis and the comparison of the diffusion coefficient of the two compounds showed that the zeolite can prevent the hazardous effects of ammonia ions in water. Although the radial distribution function of ammonia has lower values compared to water, the diffusion coefficient and trapping of ammonia in the pores of zeolite are significantly higher than that of water (۰.۵۹ m۲s-۱ for water and ۰.۷۷ m۲s-۱ for ammonia), which is consistent with similar articles.

کلیدواژه ها:

FAU Zeolite ، Materials Studio ، Ammonia ، Water pollution ، Water purification