Sadiku Makfire, Selimi Teuta, Berisha Avni, Maloku Arsim, Mehmeti Valbonë, Thaçi Veprim, Hasani Naim
Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000 Prishtina, Kosovo.
Faculty of Agriculture and Veterinary Medicine, University of Prishtina, 10000 Prishtina, Kosovo.
Toxics. 2022 Aug 3;10(8):445. doi: 10.3390/toxics10080445.
Methyl Violet (MV) was removed from aqueous solutions by adsorption onto halloysite nanoclay (HNC) employing equilibrium, kinetics, thermodynamic data, molecular modellingR (MD), and Monte Carlo (MC) simulations. The chosen experimental variables were pH, temperature, starting MV concentration, contact time, and adsorbent dosage. The adsorption rate was determined to increase with increasing contact time, initial dye concentration, pH, and temperature. The Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich (D-R) isotherms were utilized to determine the adsorption capacity of HNC. The Langmuir equation matched equilibrium data better than the other models, whereas the pseudo-second-order model better described kinetic data, and thermodynamic analyses revealed that the adsorption process was spontaneous, endothermic, and physisorption-based. This study focused on two distinct molecular mechanics-based theoretical approaches (MC and MD). These techniques enabled a molecular comprehension of the interaction between the MV molecule and the halloysite surface. Theoretical results were consistent with experimental findings. The outcomes revealed that HNC is an excellent dye adsorbent for industrial effluents.
通过采用平衡、动力学、热力学数据、分子动力学（MD）和蒙特卡罗（MC）模拟，将甲基紫（MV）吸附到埃洛石纳米粘土（HNC）上，从而从水溶液中去除甲基紫。所选的实验变量包括pH值、温度、初始MV浓度、接触时间和吸附剂用量。结果表明，吸附速率随着接触时间、初始染料浓度、pH值和温度的增加而增加。利用朗缪尔、弗伦德里希、特姆金和杜宾宁-拉杜舍维奇（D-R）等温线来确定HNC的吸附容量。与其他模型相比，朗缪尔方程与平衡数据的匹配度更高，而伪二级模型能更好地描述动力学数据，热力学分析表明吸附过程是自发的、吸热的且基于物理吸附。本研究着重于两种基于分子力学的不同理论方法（MC和MD）。这些技术使我们能够从分子层面理解MV分子与埃洛石表面之间的相互作用。理论结果与实验结果一致。结果表明，HNC是一种用于处理工业废水的优良染料吸附剂。
