[文献01] 腐植酸调控纳米塑料对苯并[a]芘和重金属离子的吸附：分子动力学模拟揭示的合作/竞争机制

文献来源：

Journal of Hazardous Materials ( IF 10.588 ) Pub Date : 2021-10-05 , DOI: 10.1016/j.jhazmat.2021.127431
Hao Feng 1 , Yingjie Liu 2 , Yan Xu 3 , Shixin Li 4 , Xia Liu 2 , Yanhui Dai 2 , Jian Zhao 5 , Tongtao Yue 5

Affiliation   

1.College of Chemical Engineering, China University of Petroleum (East China), Qingdao 266580, China.
2.Institute of Coastal Environmental Pollution Control, Key Laboratory of Marine Environment and Ecology, Ministry of Education, Frontiers Science Center for Deep Ocean Multispheres and Earth System, Ocean University of China, Qingdao 266100, China.
3.College of Electronic Engineering and Automation, Shandong University of Science and Technology, Qingdao 266590, China.
4.Joint International Research Laboratory of Agriculture and Agri-Product Safety of the Ministry of Education, Yangzhou University, Yangzhou 225009, China.
5.Institute of Coastal Environmental Pollution Control, Key Laboratory of Marine Environment and Ecology, Ministry of Education, Frontiers Science Center for Deep Ocean Multispheres and Earth System, Ocean University of China, Qingdao 266100, China; Laboratory for Marine Ecology and Environmental Science, Qingdao National Laboratory for Marine Science and Technology, Qingdao 266237, China.

摘要翻译：纳米塑料吸附污染物和有机物，以加重或减轻对生态环境和人类健康的影响。然而，相互作用机制仍不清楚，难以使用当前的实验技术进行研究。通过分子动力学模拟，我们研究了苯并[ a ]芘（BaP）和重金属离子（Cu²⁺) 对不同材料的纳米塑料和由腐植酸 (HA) 调节的表面电荷。在所考虑的材料中，聚苯乙烯通过与苯环形成夹层 π 堆叠结构，显示出吸附 BaPs 的最高容量。在疏水、静电和氢键相互作用的驱动下，HAs 自发聚集成胶束状结构，其疏水核心和带电外部分别可被 BaPs 和 Cu²⁺访问。阳离子和中性纳米塑料吸附更多 HA 形成生态电晕，调节 BaP 和 Cu²⁺通过以下合作/竞争机制进行吸附。一方面，HAs 通过 BaP 封装和竞争吸附阻碍了 BaPs 与纳米塑料的直接结合。另一方面，吸附的HAs暴露羧基以提供丰富的结合位点以促进Cu²⁺在中性和阳离子纳米塑料上的吸附，而未结合的HAs与阴离子纳米塑料竞争抑制Cu²⁺吸附。这些结果为纳米塑料在水环境中与共存污染物的运输、转化和可及性提供了分子水平的见解。