The present study is focused on the use of cubic metal-organic frameworks-5 (MOF-5) and its functionalized form in the removal of phenolic pollutants by molecular dynamics (MD) and Well-tempered metadynamics (WTMD) simulation methods. It was found that the adsorption mechanism of MOF-5s/phenolic compounds is mostly due to the van der Waals and π–π interactions. However, electrostatic and hydrogen bond (HB) interactions also play a significant role in removing phenolic pollutants by MOF-5 and its functionalized form. The results show that the fluorine functional group (F-MOF-5) increases the adsorption capacity of phenol compounds on the adsorbent surface. By functionalizing the MOF-5 with a methyl functional group (CH₃-MOF-5), the adsorption strength decreases. The WTMD calculation confirmed that at the most stable state, the free energy (FE) value of system II (the most stable system in functionalized systems with –F functional group) is about −289.528 kJ mol⁻¹. This value is ~5.781 and 35.514 kJ mol⁻¹ more negative than the FE of the I and III systems (the most stable systems in the pristine and CH₃-MOF-5/pollutant systems, respectively). Altogether, the results indicate that F-MOF-5 can be considered a more suitable adsorbent than MOF-5 and CH₃-MOF-5 for phenolic pollutants removal from the environment for more assessment.

本研究的重点是通过分子动力学（MD）和调和元动力学（WTMD）模拟方法，使用立方金属有机框架-5（MOF-5）及其功能化形式去除酚类污染物。研究发现MOF-5s/酚类化合物的吸附机制主要是由于范德华力和π-π相互作用。然而，静电和氢键 (HB) 相互作用在 MOF-5 及其功能化形式去除酚类污染物方面也发挥着重要作用。结果表明，氟官能团（F-MOF-5）增加了吸附剂表面对酚类化合物的吸附能力。通过用甲基官能团(CH ₃ -MOF-5)对MOF-5进行官能化，吸附强度降低。 WTMD计算证实，在最稳定状态下，体系II（具有-F官能团的官能化体系中最稳定的体系）的自由能（FE）值约为-289.528 kJ mol ⁻¹ 。该值比 I 和 III 系统（原始和 CH ₃ -MOF-5/污染物中最稳定的系统）的 FE 负约 5.781 和 35.514 kJ mol ⁻¹ 系统）。总而言之，结果表明，F-MOF-5 可以被认为是比 MOF-5 和 CH ₃ -MOF-5 更适合从环境中去除酚类污染物的吸附剂，以供更多评估。