Pesticides are extensively employed worldwide, particularly in less developed countries. These substances, designed to eradicate insects in plantations, permeate the soil, groundwater, and rainwater. As these waters traverse plantations, pesticides are carried into rivers, resulting in contamination of aquatic ecosystems. Consequently, there is a pressing need to detect and eliminate these toxic compounds from the environment. In this study, we employ first principles calculations, utilizing the density functional theory within the Siesta computer program, to analyze the nano-interactions between commonly-used pesticides acephate and glyphosate with graphene. The main theoretical findings indicate that both acephate and glyphosate exhibit a physical interaction with graphene, as evidenced by the assessments of binding energy across all the configurations analyzed. Consequently, we propose that graphene shows potential as an effective filter for eliminating acephate and glyphosate pesticides from aquatic environments, given the observed physical interactions. This research could significantly contributes to the emergent field of Computational Nanoecotoxicology, anticipating potential toxic effects on human health and promoting efficient bioremediation strategies based on graphene nanomaterials properties.

中文翻译：

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农药与石墨烯层相互作用的从头算研究


农药在全世界范围内广泛使用，特别是在欠发达国家。这些旨在消灭种植园昆虫的物质渗透到土壤、地下水和雨水中。当这些水域流经种植园时，农药被带入河流，导致水生生态系统受到污染。因此，迫切需要检测并消除环境中的这些有毒化合物。在这项研究中，我们采用第一原理计算，利用 Siesta 计算机程序中的密度泛函理论，来分析常用农药乙酰甲胺磷和草甘膦与石墨烯之间的纳米相互作用。主要理论结果表明，乙酰甲胺磷和草甘膦均表现出与石墨烯的物理相互作用，所有分析构型的结合能评估证明了这一点。因此，考虑到观察到的物理相互作用，我们认为石墨烯显示出作为消除水生环境中乙酰甲胺磷和草甘膦农药的有效过滤器的潜力。这项研究可以为计算纳米生态毒理学的新兴领域做出重大贡献，预测对人类健康的潜在毒性影响，并促进基于石墨烯纳米材料特性的有效生物修复策略。