Remediation of water pollution or removal of pollutant molecules by efficient substrates with long life is very important and challenging. Techniques based on adsorption and extensive use of two-dimensional (2D) transition metal carbides (MXenes) with the presence of terminal functional groups have provided a high potential in the separation of organic aromatic pollutants. In this work, a 2D substrate of the MXenes family named V₂CT_x is designed to investigate the adsorption behavior of several types of dye organic pollutants using the molecular dynamics simulation technique based on Newton’s laws in the aqueous phase. Several simulation boxes are designed, which are placed in two groups, discrete simulation boxes and co-loading (Mxn-Mix) boxes. Several analyses, including root-mean-square deviation, interaction energies, radial distribution function, mean square displacement, hydrogen bond (HB) number, and the number of contacts, have been used to analyze the results. The simulation results and interaction energy show that all the dye analytes used can interact with MXene (Mxn), which indicates that MXene can be an effective adsorbent to remove pollutant molecules. Our results confirm that the adsorption process of analytes by V₂CT_x substrate is selective. The analysis of adsorption behavior shows that the loading process is spontaneous in all systems, and the values of the interaction energy for the most stable complexes are −149.95 and −104.85 kJ/mol corresponding to crystal violet and brilliants blue analytes, respectively, in both groups of discrete and Mxn-Mix simulation boxes. The strong adsorption can be attributed to the cationic nature of analytes and their nucleophilic aromatic parts, which caused strong coul interactions for the adsorption of these molecules. The HB and π–π interactions are also responsible for the adsorption of dye molecules here. The obtained results also indicate that in addition to the cationic nature, other factors, such as the linearity of the molecular structures, the charge of the dye molecules, and the molecular mass of the tested pollutants, are effective in the adsorption process. Current studies show that the Mxn nanostructure is an excellent substrate of adsorbent material that has high efficiency for the separation of organic dyes in aqueous media. It is hoped that this research can be a very good class for other target pollutants in the future.

修复水污染或通过使用寿命长的高效基材去除污染物分子非常重要且具有挑战性。基于吸附和广泛使用具有末端官能团的二维 （2D） 过渡金属碳化物 （MXenes） 的技术在分离有机芳烃污染物方面具有很高的潜力。在这项工作中，设计了一种名为 V₂CT_x 的 MXenes 家族 2D 衬底，使用基于牛顿定律的分子动力学模拟技术在水相中研究几种染料有机污染物的吸附行为。设计了几个仿真箱，它们分为两组，离散仿真箱和共加载 （Mxn-Mix） 箱。已使用多种分析方法，包括均方根偏差、相互作用能、径向分布函数、均方位移、氢键 （HB） 数和接触数来分析结果。模拟结果和相互作用能表明，所有使用的染料分析物都可以与 MXene （Mxn） 相互作用，这表明 MXene 可以成为去除污染分子的有效吸附剂。我们的结果证实，V₂CT_x 底物对分析物的吸附过程是选择性的。吸附行为分析表明，所有系统中的加载过程都是自发的，在两组离散和 Mxn-Mix 模拟框中，最稳定的复合物的相互作用能值分别为 -149.95 和 -104.85 kJ/mol，分别对应于结晶紫和亮蓝分析物。 强吸附可归因于分析物及其亲核芳香部分的阳离子性质，这导致了这些分子的吸附的强 coul 相互作用。HB 和 π-π 相互作用也负责染料分子的吸附。获得的结果还表明，除了阳离子性质外，其他因素，如分子结构的线性性、染料分子的电荷和测试污染物的分子量，在吸附过程中也是有效的。目前的研究表明，Mxn 纳米结构是吸附材料的优良基材，对水性介质中的有机染料的分离具有很高的效率。希望这项研究将来能成为其他目标污染物的非常好的一门课。