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Ethylenediamine-functionalized ZIF-8 for modification of chitosan-based membrane adsorbents: Batch adsorption and molecular dynamic simulation
Chemical Engineering Research and Design ( IF 3.9 ) Pub Date : 2021-08-31 , DOI: 10.1016/j.cherd.2021.08.033
Mohammad Khajavian 1 , Samaneh Shahsavarifar 2 , Ehsan Salehi 1 , Vahid Vatanpour 2 , Majid Masteri-Farahani 2 , Fahimeh Ghaffari 1 , Seyed Ali Tabatabaei 2
Affiliation  

In the current investigation, the incorporation of ethylenediamine (EDA)-modified ZIF-8 (zeolitic imidazolate framework) nanostructures into the chitosan/polyvinyl alcohol (CS/PVA) membrane adsorbents was explored for the elimination of reactive green 19 (RG) from aqueous solutions. Characterization of the synthesized EDA-modified ZIF-8 nanostructures and the membranes was carried out using XRD, SEM, BET and ATR-FTIR analyses. The CHN calculated the deacetylation degree of chitosan as 93%. To attain the maximum removal efficiency, three affecting operational parameters, including pH, adsorbent dosage, and initial concentration of dye, were optimized using the central composite design technique. The optimal conditions were resulted as; pH of 4, the adsorbent mass of 0.047 g, and the initial concentration of 70 mg L−1. Afterwards, the isothermal, kinetic, and thermodynamic studies were done under the optimal conditions attained. The outcomes displayed that the equilibrium and rate of reactive green 19 adsorption on the CS/PVA/EDA-modified ZIF-8 membrane surface obeyed the Freundlich isotherm and the pseudo-second order kinetic model, respectively. The adsorption capacity was found as 144.61 mg g−1. Furthermore, the entropy change (ΔS) and the enthalpy change (ΔH) for the adsorption were equal to 0.28 (kJ mol−1 K−1) and 4.83 (kJ mol−1), respectively. Negative values of ΔG° confirmed the spontaneity of the adsorption. Molecular dynamic simulation results showed that the interaction energies of CS/PVA/EDA-modified ZIF-8 membrane + RG system surpassed that of the CS/PVA + RG, which was in agreement with the adsorption performance results.



中文翻译:

乙二胺功能化 ZIF-8 改性壳聚糖基膜吸附剂:批量吸附和分子动力学模拟

在目前的研究中,探索了将乙二胺 (EDA) 改性的 ZIF-8(咪唑沸石骨架)纳米结构掺入壳聚糖/聚乙烯醇 (CS/PVA) 膜吸附剂中,以消除水溶液中的活性绿 19 (RG)。解决方案。使用 XRD、SEM、BET 和 ATR-FTIR 分析对合成的 EDA 修饰的 ZIF-8 纳米结构和膜进行表征。CHN 计算出壳聚糖的脱乙酰度为 93%。为了获得最大的去除效率,使用中心复合设计技术优化了三个影响操作参数,包括 pH 值、吸附剂剂量和染料的初始浓度。最佳条件为:pH 为 4,吸附剂质量为 0.047 g,初始浓度为 70 mg L -1. 然后,在获得的最佳条件下进行等温、动力学和热力学研究。结果表明,CS/PVA/EDA 修饰的 ZIF-8 膜表面活性绿 19 吸附的平衡和速率分别服从 Freundlich 等温线和准二级动力学模型。发现吸附容量为144.61 mg g -1。此外,吸附的熵变 (ΔS) 和焓变 (ΔH) 等于 0.28 (kJ mol -1 K -1 ) 和 4.83 (kJ mol -1), 分别。ΔG° 的负值证实了吸附的自发性。分子动力学模拟结果表明,CS/PVA/EDA改性ZIF-8膜+RG体系的相互作用能超过CS/PVA+RG体系,与吸附性能结果一致。

更新日期:2021-09-12
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