The indiscriminate use of pesticides has caused several damages to the environment, in particular the pollution of water reservoirs, so that this has motivated the development of techniques to minimize its consequences. One of the main surface water pollutants is glyphosate, which is a widely used herbicide for weed control. Therefore, in this work, computational simulations were used with density functional theory and molecular dynamics to theoretically verify if C₆₀ fullerene is capable of adsorbing glyphosate in aqueous media. As a result, we showed through the adsorption energies, molecular dynamics methods, and infrared absorption that C₆₀ can adsorb glyphosate molecules in at least three distinct configurations, either in vacuum or in water, which theoretically indicates it as a good candidate for removal of this herbicide from water by nanotechnology techniques.

中文翻译：

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草甘膦在水介质中的C60富勒烯上的吸附，用于水库的除污。

不加选择地使用杀虫剂已对环境造成了若干损害，特别是对水库的污染，因此这促使人们开发出将其后果降至最低的技术。草甘膦是地表水的主要污染物之一，草甘膦是广泛用于除草的除草剂。因此，在这项工作中，将计算模拟与密度泛函理论和分子动力学一起使用，以从理论上验证C ₆₀富勒烯是否能够在水性介质中吸附草甘膦。结果，我们通过吸附能，分子动力学方法和红外吸收证明了C ₆₀ 可以在真空或水中至少以三种不同的形态吸附草甘膦分子，这从理论上表明它是通过纳米技术从水中去除这种除草剂的良好选择。