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Abstract：
This study focused on the efficacy of a calcined layered double hydroxide (CLDH) clay in adsorbing two antiretroviral drugs (ARVDs), namely efavirenz (EFV) and nevirapine (NVP), from wastewater. The clay was synthesized using the co-precipitation method, followed by subsequent calcination in a muffle furnace at 500 °C for 4 h. The neat and calcined clay samples were subjected to various characterization techniques to elucidate their physical and chemical properties. Response surface modelling (RSM) was used to evaluate the interactions between the solution\'s initial pH, adsorbent loading, reaction temperature, and initial pollutant concentration. Additionally, the adsorption kinetics, thermodynamics, and reusability of the adsorbent were evaluated. The results demonstrated that NVP exhibited a faster adsorption rate than EFV, with both reaching equilibrium within 20-24 h. The pseudo-second order (PSO) model provided a good fit for the kinetics data. Thermodynamics analysis revealed that the adsorption process was spontaneous and exothermic, predominantly governed by physisorption interactions. The adsorption isotherms followed the Freundlich model, and the maximum adsorption capacities for EFV and NVP were established to be 2.73 mg/g and 2.93 mg/g, respectively. Evaluation of the adsorption mechanism through computational analysis demonstrated that both NVP and EFV formed stable complexes with CLDH, with NVP exhibiting a higher affinity. The associated adsorption energies were established to be -731.78 kcal/mol for NVP and -512.6 kcal/mol for EFV. Visualized non-covalent interaction (NCI) graphs indicated that hydrogen bonding played a significant role in ARVDs-CLDH interactions, further emphasizing physisorption as the dominant adsorption mechanism.
摘要：
这项研究的重点是煅烧层状双氢氧化物（CLDH）粘土在吸附两种抗逆转录病毒药物（ARVD）中的功效，即依非韦伦(EFV)和奈韦拉平(NVP)，从废水。使用共沉淀法合成粘土，随后在马弗炉中在500°C下煅烧4小时。对纯净和煅烧的粘土样品进行各种表征技术以阐明其物理和化学性质。响应面模型(RSM)用于评估溶液的初始pH，吸附剂负载，反应温度,和初始污染物浓度。此外,吸附动力学，热力学，并对吸附剂的可重用性进行了评价。结果表明，NVP比EFV表现出更快的吸附速率，两者在20-24小时内达到平衡。伪二阶（PSO）模型为动力学数据提供了良好的拟合。热力学分析表明,吸附过程是自发放热的,主要由物理吸附相互作用控制。吸附等温线遵循Freundlich模型，EFV和NVP的最大吸附容量分别为2.73mg/g和2.93mg/g，分别。通过计算分析对吸附机理的评估表明，NVP和EFV均与CLDH形成稳定的配合物，NVP表现出更高的亲和力。NVP的相关吸附能为-731.78kcal/mol，EFV为-512.6kcal/mol。可视化的非共价相互作用（NCI）图表明，氢键在ARVD-CLDH相互作用中起着重要作用，进一步强调物理吸附是主要的吸附机制。
