Excessive pesticide use may contaminate streams and surface water, posing a significant danger for the environment. The employment of slow-deliver formulations may circumvent this issue by reducing pesticide waste. In this work, computational simulations were performed to study the release of anionic herbicide species from the galleries of layered double hydroxides. Density Functional Theory was initially employed to construct the structural models of intercalated materials, which were later used for force-field based molecular dynamics. The calculated Gibbs free energy of the anion release indicated that the herbicide species are spontaneously exchanged with carbonate anions, demonstrating that the final intercalation with is favored. The molecular dynamics runs showed that the basal spacing increases in the presence of an aqueous solution, in certain cases even swelling the interlayer region. Based on the acquired data, a simple mechanism could be proposed for the release of anion species from layered materials.

中文翻译：

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插层层状双氢氧化物中除草剂释放的计算机研究

过量使用农药可能会污染溪流和地表水，对环境造成重大危险。使用缓释制剂可以通过减少农药浪费来避免这个问题。在这项工作中，进行了计算模拟来研究阴离子除草剂物质从层状双氢氧化物通道中的释放。密度泛函理论最初用于构建插层材料的结构模型，后来用于基于力场的分子动力学。计算出的阴离子释放的吉布斯自由能表明除草剂物种自发地与碳酸根阴离子交换，表明有利于最终的插层。分子动力学运行表明，在水溶液存在的情况下，基底间距增加，在某些情况下甚至使层间区域膨胀。根据获得的数据，可以提出一种简单的机制来从层状材料中释放阴离子物质。