Examining the Use of Nanocellulose Composites for the Sorption of Contaminants of Emerging Concern: An Experimental and Computational Study,ACS Omega

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Examining the Use of Nanocellulose Composites for the Sorption of Contaminants of Emerging Concern: An Experimental and Computational Study
ACS Omega ( IF 3.7 ) Pub Date : 2017-11-09 00:00:00 , DOI: 10.1021/acsomega.7b01053
Jairo Herrera-Morales _{1,

2} , Kathleen Morales ₂ , Damarys Ramos _{1,

2} , Edwin O Ortiz-Quiles _{1,

2} , Juan M López-Encarnación ₃ , Eduardo Nicolau _{1,

2}

Affiliation

The occurrence of contaminants of emerging concern (CECs) in water is an environmental issue that must be addressed to avoid damage to ecosystems and human health. Inspired by this current issue, in this work, we fabricated nanocellulose (NC) particles grafted with the block copolymer Jeffamine ED 600 (NC–Jeffamine) capable of adsorbing acetaminophen, sulfamethoxazole, and N,N-diethyl-meta-toluamide (DEET) from aqueous solution by electrostatic interactions. NC–Jeffamine composites were prepared by carboxylation of the NC surface via 2,2,6,6-tetramethyl-1-piperidinyloxy oxidation followed by the covalent attachment of Jeffamine using the N-(3-dimethylaminopropyl)-N′-ethylcarbodiimide/N-hydroxysulfosuccinimide sodium salt reaction. The reaction was followed and confirmed by Fourier transform infrared and conductometric titration. The physical characterization was performed by thermogravimetric analysis, Brunauer–Emmett–Teller analysis, scanning electron microscopy, dynamic light scattering, and Z-potential analysis. This material was used to study the adsorption profile of three CECs in deionized water, namely, acetaminophen, sulfamethoxazole, and DEET. The adsorption isotherms were obtained at pH 3, 7, and 9, where the best adsorption results corresponded to pH 9 because of the uniform dispersion of the adsorbate in solution. A computational study based on the density functional theory determined that the possible interactions of the CECs with the adsorbent material were related to hydrogen bonds and/or van der Waals forces. The calculated binding energies were used as a descriptor to characterize the optimum adsorption site of CECs onto NC–Jeffamine.

中文翻译：

检查纳米纤维素复合材料用于吸附新兴污染物的用途：实验和计算研究

水中新出现的污染物（CEC）的出现是一个必须解决的环境问题，以避免对生态系统和人类健康造成损害。受当前问题的启发，在这项工作中，我们制造了接枝有嵌段共聚物 Jeffamine ED 600 (NC-Jeffamine) 的纳米纤维素 (NC) 颗粒，该颗粒能够吸附对乙酰氨基酚、磺胺甲恶唑和 N,N-二乙基间甲苯酰胺( DEET )通过静电相互作用从水溶液中分离出来。NC-Jeffamine 复合材料是通过 2,2,6,6-四甲基-1-哌啶氧基氧化对 NC 表面进行羧化，然后使用 N -( 3-二甲基氨基丙基)-N'-乙基碳二亚胺/ N共价连接 Jeffamine 来制备的。 -羟基磺基琥珀酰亚胺钠盐反应。通过傅里叶变换红外和电导滴定跟踪并确认反应。通过热重分析、Brunauer-Emmett-Teller 分析、扫描电子显微镜、动态光散射和 Z 电位分析进行物理表征。该材料用于研究去离子水中三种 CEC（即对乙酰氨基酚、磺胺甲恶唑和避蚊胺）的吸附曲线。在 pH 3、7 和 9 下获得吸附等温线，其中最佳吸附结果对应于 pH 9，因为吸附物在溶液中均匀分散。基于密度泛函理论的计算研究确定 CEC 与吸附剂材料可能的相互作用与氢键和/或范德华力有关。计算出的结合能被用作表征 CEC 在 NC-Jeffamine 上的最佳吸附位点的描述符。

更新日期：2017-11-09

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