Over the recent decades, the elimination of organic solvents from various media, particularly by utilizing nanostructured materials has played an essential role in extensive industries such as devising new versatile nano adsorbents. Since computational methods are known as one of the most potent tools for the atomic level exploration of molecular systems and investigating the nature of the interactions, in this research, dispersion corrected DFT method was used to represent a meticulous understanding of adsorption behavior of acetone molecule onto the pristine, and Al-doped armchair and zigzag ZnO nanotubes (ZnONTs). In order to do this, active sites and optimized geometrical criteria of the interacting systems were thoroughly surveyed. To evaluate the adsorption capability of pristine ZnONT and Al-ZnONT for acetone, the binding features of interacting species were evaluated through the interaction energy, the electronic properties, the charge transfer, and the AIM analysis. To investigate the adsorption of the water molecule as competing entity, the interaction between ZnONTs/Al-ZnONTs and water molecule was examined, too. Our theoretical endeavors revealed that acetone bound stronger to the both ZnONTs and Al-ZnONTs in comparison with the H2O molecule. Furthermore, Al-doping can enhance significantly the adsorption strength of ZnONTs having superior ability in acetone remediation from contaminated water. The adsorption ability of ZnONT/Al-ZnONT was explored by DFT, and DFT-MD simulations at environmental conditions. The appropriate adsorption strength of acetone by considered adsorbents, leads to virtual worry of these suitable nanotubes as superior adsorbents for acetone adsorption. Our findings can be considered to establish the basis for the design of novel energy-efficient nano adsorbents as an economical means for the removal of solvent contaminants from wastewater.

近几十年来，从各种介质中去除有机溶剂，特别是通过利用纳米结构材料，在广泛的行业中发挥了重要作用，例如设计新型多功能纳米吸附剂。由于计算方法被认为是分子系统原子级探索和研究相互作用性质的最有效工具之一，因此在本研究中，使用色散校正 DFT 方法来表示对丙酮分子在其上的吸附行为的细致理解。原始的、Al 掺杂的扶手椅和锯齿形 ZnO 纳米管 (ZnONT)。为了做到这一点，对相互作用系统的活性位点和优化的几何标准进行了彻底调查。为了评估原始 ZnONT 和 Al-ZnONT 对丙酮的吸附能力，通过相互作用能、电子特性、电荷转移和 AIM 分析评估相互作用物种的结合特征。为了研究作为竞争实体的水分子的吸附，还检查了 ZnONTs/Al-ZnONTs 与水分子之间的相互作用。我们的理论研究表明，与 H2O 分子相比，丙酮与 ZnONT 和 Al-ZnONT 的结合更强。此外，Al掺杂可以显着增强ZnONTs的吸附强度，其在污染水的丙酮修复中具有优异的能力。通过 DFT 和 DFT-MD 模拟在环境条件下探索了 ZnONT/Al-ZnONT 的吸附能力。所考虑的吸附剂对丙酮的适当吸附强度，导致实际上担心这些合适的纳米管作为丙酮吸附的优良吸附剂。我们的发现可以被认为是为新型节能纳米吸附剂的设计奠定了基础，该吸附剂是一种从废水中去除溶剂污染物的经济手段。