Diffusive Behavior of Pollutants in Soil Environmental Water at the Microscopic Scale

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With the popularization of organic food and the rise of organic agriculture, the attention to soil safety issues is increasing. This study aims to thoroughly investigate the diffusion behavior of waterborne pollutants and organic contaminants in the soil environment at a microscopic scale and their long-term effects on the soil ecosystem. By establishing multiple soil-water-pollutant variable models and employing molecular dynamics simulation methods, the interaction among soil, water, and organic pollutants was systematically studied. The research findings indicate that, under low concentration conditions, anthracene molecules exhibit a wider diffusion range and stronger diffusion capability compared to naphthalene molecules; whereas under high concentration conditions, the diffusion capability of naphthalene molecules becomes more pronounced. Furthermore, in mixed pollutant systems, a competitive adsorption phenomenon occurs between naphthalene and anthracene, leading to changes in the adsorption selectivity of pollutants on the soil surface, which significantly influences the pollution spreading pathways in soil. Through in-depth research at the microscale, we have not only provided a new perspective for understanding the mechanism of waterborne pollutant diffusion in the soil environment but also laid a scientific foundation for the formulation of future environmental management policies.