论文标题
自然条件下的有机矿物质相互作用 - 黄酮粘土上黄酮吸附的计算研究
Organic-mineral interactions under natural conditions -- a computational study of flavone adsorption on smectite clay
论文作者
论文摘要
有机物种与自然矿物质之间的相互作用是我们周围过程的基础。借助分子动力学模拟，我们确定了阿彭吉尼蛋白在绿色粘土矿物上的关键吸附机制。该机制对pH值高度敏感 - 从酸性到中和溶液的共结晶变为温和氨基氨酸的离子桥梁。离子物种在碱性环境中起着重要作用：质子化的阿属蛋白种类螯合金属，从而导致形成稳定的有机金属矿物质络合物，并在存在分裂阳离子的情况下形成更强的吸附。Smectite凝胶在溶液的溶液中溶解溶液，以降低碱性碱性；因此，粘土中可交换阳离子的类型对于确定吸附机制和有机保留能力至关重要。总体而言，我们的研究展示了一种计算策略，该策略可以转移到自然环境中的各种有机矿物系统中。
Interactions between organic species and natural minerals are fundamental to the processes around us. With the aid of molecular dynamics simulations, we identify key adsorption mechanisms of apigenin on smectite clay minerals. The mechanism is highly sensitive to the pH -- changing from co-crystallisation in acidic-to-neutral solutions to the ion-bridging in mild-alkaline. The ionic species play a significant role in alkaline environments: the deprotonated apigenin species chelate metals, which, in turn, leads to the formation of a stable organic-metal-mineral complex and stronger adsorption in the presence of divalent cations.Smectite clays buffer the solution to mildly alkaline; hence, the type of exchangeable cations in the clay will be critical in determining the adsorption mechanism and organic retention capacity. Overall, our study showcases a computational strategy that can be transferred to a wide variety of organic-mineral systems in the natural environment.
