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首页> 外文期刊>Journal of Molecular Liquids >Comparative adsorption of diclofenac sodium and losartan potassium in organophilic clay-packed fixed-bed: X-ray photoelectron spectroscopy characterization, experimental tests and theoretical study on DFT-based chemical descriptors
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Comparative adsorption of diclofenac sodium and losartan potassium in organophilic clay-packed fixed-bed: X-ray photoelectron spectroscopy characterization, experimental tests and theoretical study on DFT-based chemical descriptors

机译：二氯芬太尼钠和氯沙坦钾在有机粘土包装床中的比较吸附：X射线光电子体光谱表征，基于DFT的化学描述函数的实验测试和理论研究

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摘要

Diclofenac sodium (DS) and losartan potassium (LP) are pharmaceuticals extensively used worldwide and contaminants of emerging concern. This work aims to examine the monocomponent continuous adsorption of DS and LP in fixed-beds packed with the organophilic clay, Spectrogel.The external surface of Spectrogel was studied by X-ray photoelectron spectroscopy (XPS) prior and post application as adsorbent. Continuous tests were conducted for the effects of flow rate (0.4-1.0 mL/min) and inlet concentration (0.05-0.15 mmol/L). Both DS- and LP-systems best operated at 0.4 mL/min and 0.15 mmol/L condition, which provided the highest breakthrough adsorption capacities (0.0047 mmol/g for DS and 0.0013 mmol/g for LP) and the lowest mass transfer zones (4.3 cm for DS and 4.4 cm for LP). Five different models were applied to describe the breakthrough curves and Dual site diffusion approach showed high suitability (R-2 > 0.97). The DS adsorption performance by Spectrogel was contrasted with other materials. Density functional theory (DFT) computations were combined with experimental findings to clarify the particularities of DS and LP adsorption. Greater hydrophobicity, lower water solubility, reduced steric hindrance effects and greater chemical molecular reactivity were some of the factors attributed to the enhanced DS adsorption onto Spectrogel compared to LP. (C) 2020 Elsevier B.V. All rights reserved.
机译：双氯芬酸钠（DS）和氯沙坦钾（LP）是广泛使用全球和新兴令人担忧的污染物的药品。这项工作旨在检查用细胞粘土，光谱填充的固定床中DS和LP的单一组分连续吸附。通过X射线光电子光谱（XPS）研究了光谱的外表面，并将其应用为吸附剂。对流速（0.4-1.0mL / min）和入口浓度（0.05-0.15mmol / L）的影响进行连续测试。 DS-and LP-Systems最佳地运行在0.4ml / min和0.15mmol / L条件下，提供最高的突破性吸附容量（0.0047mmol / g对于DS为0.0013 mmol / g，最低传质区（对于LP的DS和4.4厘米4.3厘米）。应用五种不同的模型来描述突破性曲线，双地位点扩散方法显示出高适用性（R-2> 0.97）。 Spectogel的DS吸附性能与其他材料形成鲜明对比。密度函数理论（DFT）计算与实验结果相结合，以阐明DS和LP吸附的特殊性。更大的疏水性，降低水溶性，降低的空间阻断效应和更高的化学分子反应性是与LP相比增强DS吸附的一些因素归因于增强的DS吸附。 （c）2020 Elsevier B.v.保留所有权利。

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