当前位置: X-MOL 学术npj Clean Water › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
The strategy of three-dimensional Covalent Organic Frameworks to exclude dye contaminants in aqueous solutions
npj Clean Water ( IF 10.4 ) Pub Date : 2024-04-05 , DOI: 10.1038/s41545-024-00311-y
Afsaneh Ghahari , Farzaneh Farzad , Reza Azadnejad

The development of effective solid adsorbents is necessary to remove organic pollutants from wastewater in response to the global water crisis. The present study investigates the adsorption behavior of dye pollutants on a 1, 3, 6, 8-tetrakis (4formylphenyl) pyrene (TFPPy) for the self-assembly of an innovative three-dimensional (3D) covalent organic frameworks (COFs). Molecular dynamics (MD) and the well-tempered metadynamics simulation were used to evaluate the ability of COFs to adsorb seven types of dye pollutants (DPs). These include methyl orange (MO), gentian violet (GV), brilliant green (BG), tolonium chloride (TC), methylene blue (MB), anionic congo red (CR), and rhodamine B (Rh B). To examine this process, several descriptors are calculated from the simulation trajectories, including interaction energies, root-mean-square deviation, radial distribution function, solvent-accessible surface area, mean square displacement, and the number of hydrogen bonds to figure out the process. After analyzing the data, it was found that the MO/COFs system displayed exceptional stability. It was confirmed by a significant value of −448.54 KJmol−1 for total interaction energy. The density profile of dye molecules in the MO and Rh B-COFs systems exhibits the highest peaks at approximately 325.79, and 26.75 kg/m³, respectively. The free energy values for the DPs/COFs complexes at their global minima reached about, −512.127, −435.603, −381.244, −300.313, and −283.230 kJmol-1 for MO/GV/BG/TC/ and Rh B with the COFs, respectively. The nature of the design of TFFPy-COF’s unique, ultrafast kinetics, high adsorption capacity, and good reusability endow them with great potential for removing dyes in an aqueous environment.



中文翻译:

三维共价有机框架排除水溶液中染料污染物的策略

为了应对全球水危机,有必要开发有效的固体吸附剂来去除废水中的有机污染物。本研究研究了染料污染物在 1,3,6,8-四(4-甲酰基苯基)芘 (TFPPy) 上的吸附行为,用于自组装创新的三维 (3D) 共价有机框架 (COF)。使用分子动力学(MD)和经过调和的元动力学模拟来评估COF吸附七种染料污染物(DP)的能力。这些包括甲基橙 (MO)、龙胆紫 (GV)、亮绿 (BG)、氯化托洛铵 (TC)、亚甲蓝 (MB)、阴离子刚果红 (CR) 和罗丹明 B (Rh B)。为了检查这个过程,从模拟轨迹计算了几个描述符,包括相互作用能、均方根偏差、径向分布函数、溶剂可及表面积、均方位移和氢键数量,以计算出该过程。分析数据后发现MO/COFs系统表现出异常的稳定性。总相互作用能-448.54 KJmol -1的显着值证实了这一点。 MO 和 Rh B-COF 系统中染料分子的密度分布表现出最高峰值,分别约为 325.79 和 26.75 kg/m3。MO/GV/BG/TC/和Rh B与COFs的DPs/COFs复合物在其全局最小值处的自由能值达到约-512.127、-435.603、-381.244、-300.313和-283.230 kJmol -1, 分别。 TFFPy-COF 独特的设计本质、超快动力学、高吸附容量和良好的可重复使用性赋予它们在水性环境中去除染料的巨大潜力。

更新日期:2024-04-05
down
wechat
bug