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Fixed-bed adsorption of Bisphenol A onto organoclay: characterization, mathematical modelling and theoretical calculation of DFT-based chemical descriptors
Journal of Environmental Chemical Engineering ( IF 7.7 ) Pub Date : 2021-07-21 , DOI: 10.1016/j.jece.2021.106103
M.B. de Farias 1 , M.P. Spaolonzi 1 , M.G.C. Silva 1 , M.G.A. Vieira 1
Affiliation  

Bisphenol A (BPA) is a noteworthy and ubiquitous chemical of concern. Up to this day, several methods of water remediation have already been tested, however, few studies have addressed the fixed-bed adsorption of this contaminant. In this regard, this work aimed to evaluate the continuous adsorption of BPA using an organoclay (Spectrogel® type-C) as an adsorbent. The material passed through a series of characterization techniques to elucidate the impact of the contaminant uptake onto the organoclay. The effect of the operation conditions on the adsorption behaviour was evaluated through breakthrough curves and the calculation of mass transfer and efficiency parameters The system conducted at 0.6 mL.min-1 and 0.2 mmol.L-1 obtained the highest removal (95%) until breakthrough point (19.29 h), as well as greater breakthrough and exhaustion adsorption capacities (0.0424 and 0.2151 mmol.g-1, respectively). The breakthrough curves were correlated by five distinctive models and the modified dose response model showed the finest fitting to the data (R2>0.97). Furthermore, the regeneration potential of the spent adsorbent was investigated. It was observed that NaOH solution was a satisfactory eluent. Moreover, density functional theory (DFT) calculations were studied to give further insights regarding BPA adsorption.



中文翻译:

双酚 A 在有机粘土上的固定床吸附:基于 DFT 的化学描述符的表征、数学建模和理论计算

双酚 A (BPA) 是一种值得注意且普遍存在的化学物质。直到今天,已经测试了几种水修复方法,但是,很少有研究解决这种污染物的固定床吸附问题。在这方面,这项工作旨在评估使用有机粘土(Spectrogel® type-C)作为吸附剂对 BPA 的连续吸附。该材料通过了一系列表征技术,以阐明污染物吸收对有机粘土的影响。通过穿透曲线以及传质和效率参数的计算评估操作条件对吸附行为的影响。系统在0.6  mL.min -1和0.2  mmol.L -1 下进行在突破点 (19.29  h ) 之前获得最高去除率 (95%) ,以及更大的突破和耗尽吸附容量(分别为0.0424 和 0.2151  mmol.g -1)。突破曲线与五个不同的模型相关,修改后的剂量反应模型显示出与数据的最佳拟合(R 2 > 0.97)。此外,研究了用过的吸附剂的再生潜力。观察到NaOH溶液是令人满意的洗脱剂。此外,还研究了密度泛函理论 (DFT) 计算,以进一步了解 BPA 吸附。

更新日期:2021-07-22
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