Xing Jing, Dong Wei, Liang Ni, Huang Yu, Wu Min, Zhang Lijuan, Chen Quan
Yunnan Provincial Key Lab of Soil Carbon Sequestration and Pollution Control, Faculty of Environmental Science & Engineering, Kunming University of Science & Technology, Kunming 650500, Yunnan, China.
School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China.
J Hazard Mater. 2023 Sep 15;458:131953. doi: 10.1016/j.jhazmat.2023.131953. Epub 2023 Jun 28.
Interactions between organic pollutants and carbon-based particles are critical for understanding and predicting the fate of organic contaminants in the environment. However, traditional modeling concepts did not consider three-dimensional (3-D) structures of carbon-based materials. This prevents a deep understanding of the sequestration of organic pollutants. Therefore, this study revealed interactions between organics and biochars by combining experimental measurements and molecular dynamics simulations. Biochars displayed the best and worst sorption performances for naphthalene (NAP) and benzoic acid (BA), respectively, among the five adsorbates. The kinetic model fitting suggested that biochar pores played a vital role during sorption and led to the fast and slow sorption of organics on the biochar surface and in pores, respectively. Active sites on the biochar surface predominantly sorbed organics. Organics were only sorbed in pores when the surface's active sites were fully occupied. These results can guide the development of efficient organic pollution control strategies to protect human health and improve ecological security.
有机污染物与碳基颗粒之间的相互作用对于理解和预测环境中有机污染物的归宿至关重要。然而，传统的建模概念并未考虑碳基材料的三维（3-D）结构。这阻碍了对有机污染物固存的深入理解。因此，本研究通过结合实验测量和分子动力学模拟揭示了有机物与生物炭之间的相互作用。在五种被吸附物中，生物炭对萘（NAP）和苯甲酸（BA）分别表现出最佳和最差的吸附性能。动力学模型拟合表明，生物炭孔隙在吸附过程中起着至关重要的作用，分别导致有机物在生物炭表面和孔隙中的快速和缓慢吸附。生物炭表面的活性位点主要吸附有机物。只有当表面活性位点被完全占据时，有机物才会被吸附到孔隙中。这些结果可为制定有效的有机污染控制策略提供指导，以保护人类健康并提高生态安全。
