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利用氧化石墨烯/果胶/铁氧体纳米复合材料净化罗丹明 B 和格帕沙星废水中的实验污染物:一种新的分子动力学模拟

Wastewater purification from Rhodamine B and Gemifeloxacine by graphene oxide/pectin/ferrite nanocomposite: A novel molecular dynamics simulation for experimental contaminants removing.

机构信息

Department of Chemistry, Iran University of Science and Technology, Tehran, Iran.

Materials and Energy Research Center (MERC), Tehran, Iran.

出版信息

Water Environ Res. 2023 Oct;95(10):e10921. doi: 10.1002/wer.10921.

DOI:10.1002/wer.10921
PMID:37669774
Abstract

In this study, the synthesized nanocomposite was evaluated novel graphene oxide/pectin/ferrite (GOPF) adsorbent to the adsorption of Rhodamine B (RhB) and Gemifloxacin (GEM) from wastewater. Theoretical studies were carried out using quantum simulation via the Forcite module in Material Studio 2017. The simulation results demonstrated RhB and GEM adsorption over other dyes and drugs. The synthesized nanocomposite was identified by BET, TGA, FT-IR, FE-SEM, XRD, VSM, and EDS. The nanocomposite's ability to effectively take RhB and GEM from an aqueous solution was checked by performing a series of experiments based on the effect of adsorbent dose, initial condensation, contact time, pH, and temperature. The nanocomposite kinetics follow a PSO. The Freundlich isotherm model was applied for maximum adsorption capacity of GEM (124.37 mg/g) and RhB (86.60 mg/g) on GOPF nanocomposite. According to the antibacterial activity test, the synthesized nanocomposite can kill bacteria 5 mm in diameter. Also, the anti-cancer test of nanocomposite was done with 75% viability in high concentrations of nanocomposite. Thus, GOPF application results are not only suitable for dyes but only satisfying for drugs. PRACTITIONER POINTS: GOPF nanocomposite was fabricated for adsorption dye and drug and characterized. The effect of different process parameters, pH, catalyst dosage, contact time, and temperature effect was surveyed. The MD simulation were investigated to adsorb various dyes and drugs. The equilibrium isotherm and adsorption kinetic follow from Freundlich and pseudo-second-order kinetics; GOPF nanocomposite was used for about six cycles. The antibacterial activity and anticancer test of GOPF nanocomposite were investigated by satisfying results.

摘要

在这项研究中,评估了合成的纳米复合材料——新型氧化石墨烯/果胶/铁酸盐(GOPF)吸附剂对废水中罗丹明 B(RhB)和吉米沙星(GEM)的吸附作用。理论研究通过使用 Materials Studio 2017 中的 Forcite 模块进行量子模拟来进行。模拟结果表明,GOPF 对 RhB 和 GEM 的吸附优于其他染料和药物。通过 BET、TGA、FT-IR、FE-SEM、XRD、VSM 和 EDS 对合成的纳米复合材料进行了鉴定。通过进行一系列实验,检查了纳米复合材料从水溶液中有效去除 RhB 和 GEM 的能力,这些实验基于吸附剂剂量、初始浓度、接触时间、pH 值和温度的影响。纳米复合材料的动力学遵循 PSO 模型。Freundlich 等温模型应用于 GOPF 纳米复合材料对 GEM(124.37mg/g)和 RhB(86.60mg/g)的最大吸附容量。根据抗菌活性测试,合成的纳米复合材料可以杀死直径为 5mm 的细菌。此外,还对纳米复合材料的抗癌测试进行了研究,在高浓度的纳米复合材料下,其存活率为 75%。因此,GOPF 的应用结果不仅适用于染料,而且仅适用于药物。从业者要点:合成了 GOPF 纳米复合材料用于吸附染料和药物,并对其进行了表征。考察了不同工艺参数、pH 值、催化剂用量、接触时间和温度的影响。通过 MD 模拟研究了吸附各种染料和药物的效果。平衡等温线和吸附动力学遵循 Freundlich 和伪二级动力学;GOPF 纳米复合材料可重复使用约六次。通过令人满意的结果研究了 GOPF 纳米复合材料的抗菌活性和抗癌测试。

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