Search

Molecular modelling and simulation were used to examine the efficacy of iron nanoparticles (Fe3O4–NPs) in removing amoxicillin (AMX) from aqueous media and determine the optimal conditions. Fe3O4–NPs were initially ascertained using scanning electron microscopy, and Fourier transform infrared spectroscopy. The molecular optimisation modelling via DFT confirmed AMX molecule has chemical potential (–3.59), and electrophilicity index (2.14). The results established that a small chemical hardness = 3.0 eV and molecular energy gap of 6.01 eV, which makes it reactive. The molecule of the antibiotics could interact and be absorbed by the lactase enzyme. The parameters: pH (3–7), time (15–80 min), Fe3O4–NPs dosage (0.1–1.0 g/L), and antibiotic concentration (10–100 mg/L) were studied. The impact of optimum variables pH3, and dosage (0.5 g/L) for adsorption of AMX molecules onto coated Fe3O4–NPs translated to 98% efficiency at 60 mg/l of AMX and 60 min. The adsorption data fitted the Langmuir (R2: 0.9245) with minimal error metrics RMSE ≤ 1.2 when compared to the Freundlich isotherm R2 (0.88) and intraparticle diffusion model R2 (0.58). The maximum adsorption capacity of AMX to Fe3O4–NPs corresponds to 6.47 mg/g with a corresponding adsorption constant of 2.8. Furthermore, AMX adsorption onto Fe3O4–NPs followed pseudo-second-order at R2 (0.9999), with an adsorption constant (k = 3.6 × 10−2g/mg.min). [ABSTRACT FROM AUTHOR]

The entrance of some toxic and hazardous chemical agents such as antibiotics, pesticides, and herbicides into the environment can cause various problems to human health and the environment. In recent years, researchers have considered the use of electrostimulation in the processes of microbial metabolism and biological systems for the treatment of pollutants in the environment. Although several electrostimulation reports have been presented for pollutant removal, little attention has been paid to alternative current (AC) biostimulation. This study presents a systematic review of microbial electrostimulation using bioelectrochemical systems supplied with AC. The utilization of alternating current bioelectrochemical systems (ACBESs) has some advantages such as the provide of appropriate active biofilms in the electrodes due to the cyclical nature of the current and energy transfer in an appropriate manner on the electrode surfaces. Moreover, the ACBESs can reduce hydraulic time (HRT) under optimal conditions and reduce the cost of converting electricity using AC. In microbial electrostimulation, amplitude (AMPL), waveform, C/N, and current have a significant effect on increasing the removal efficiency of the pollutants. The obtained results of the meta-analysis illustrated that various pollutants such as phenol, antibiotics, and nitrate have been removed in an acceptable range of 96% using the ACBESs. Therefore, microbial electrostimulation using AC is a promising technology for the decomposition and removal of various pollutants. Moreover, the ACBESs could provide new opportunities for promoting various bioelectrochemical systems (BES s) for the production of hydrogen or methane. [Display omitted] • Recent scientific reports in the microbial electrostimulation using alternating are summarized. • The meta analysis has illustrated for the various pollutants removal using the alternating current. • The affecting factors in bio-electrochemical systems supplied with alternating current are presented. [ABSTRACT FROM AUTHOR]

Acid mine drainage (AMD) is a multi-factor pollution formed from complex chemical, physical, and biological interactions that takes place under ambient conditions in abandoned and active mines. Over the years, researchers have been investigating ways to mitigate its potential impact on the environment through various treatment technologies. The aim of this review was to critically analyze the broad spectrum of treatment methods that have been engaged in published literature on the remediation of AMDs. Adsorption treatment using zeolites, fly ash, biochar activated carbon, clay-based minerals and biomass-based adsorbents was discussed. Given an appropriate choice of adsorbent, ions in AMD can be reduced between 50% and 99%. Membrane separation processes like nanofiltration, reverse osmosis and hybrid systems were discovered to be more effective than adsorption and can effect over 90% rejection at optimized conditions. Biological processes showed a far wider range of performance amongst all treatment types due to the selectivity in performance of the different micro-organisms used although Advanced Oxidation Process (AOPs) have been shown to achieve>80% ions removal. In all biological processes studied ranging from wetlands to bioreactors, algal bioreactors seemed the most effective in this domain. Most of these treatment technologies are corrective while preventive techniques can be explored to prevent the production of AMD. Despite the positive outcomes of the different types of treatment, they have associated technical issues. It is recommended that more preventive techniques be explored to reduce the production of AMD. The review discussed how AMD treatment would affect environmental protection and water resource management. [Display omitted] • Treatment technologies of acid mine drainage (AMD) were reviewed. • Given an appropriate choice of adsorbent, ions in AMD can be reduced between 50% and 99%. • Membrane processes are more effective than adsorption as they can effect over 90% rejection. • AOPs have been shown to achieve>80% ions removal. • Preventive measures for AMD formation are more advantageous than corrective technologies. [ABSTRACT FROM AUTHOR]

[Display omitted] • Pathways of CAP to enter the environment. • Effectiveness of novel adsorbents, AOPs, and biodegradation. • Isotherms, thermodynamic and molecular simulations. • Effect of water matrix on the performance of the adsorbents. • Clean regeneration technique for the CAP-exhausted adsorbents. Despite the carcinogenic and other adverse health effects ofchloramphenicol (CAP), it is frequently detected in different water sources (e.g., groundwater, surface water, wastewater effluents, etc.) due to ongoing, illegal, and abusive application of CAP in veterinary medicine. Although extensive research has been carried out to develop effective treatment technologies to remove the persistent CAP from aqueous mediums, yet there is no critical review of these studies to the best of our reach This review will be the first in the literature to comprehensively summarize the state-of-the-art treatment techniques for CAP removal from water. We report the removal of CAP by adsorption, biodegradation, nanoscale zerovalent iron technology (nZVI), and advanced oxidation processes (AOPs). The result shows that carbon-based adsorbents have more q max equal 892.86 mg/g for Porous carbon material from Enteromorpha prolifera. The Langmuir- Freundlich isotherm and pseudo-second order kinetics model were reported to best describe the isotherm and kinetic model respectively. Removing the CAP via biodegradation would achieve the advantages of low operating costs, and environmental friendliness. The process of AOPs among the various treatment options can be a promising method for CAP degradation in water. This review comprehensively summarizes the state-of-the-art treatment techniques for CAP removal from water. Particularly, serving as an inclusive reference for future researchers to easily define the research gabs in the literature and plan for their future work in developing novel treatment methods to decontaminate CA-contaminated waters. [ABSTRACT FROM AUTHOR]

[Display omitted] • The removal of Hg from environmental water by advanced oxidation processes. • The removal of Hg from environmental water by adsorption. • Thermodynamic molecular modelling and simulation of Hg adsorption. • Hg adsorption mechanism, kinetics and column adsorption studies. • Regeneration and reusability studies. The review discusses the removal of mercury (Hg) from wastewater by advanced oxidation processes (AOPs) and adsorption. The Hg adsorption in batch and column method was described, and the mechanism was explained, followed by the equilibrium and kinetic modelling. Furthermore, thermodynamic molecular modelling and simulation of Hg adsorption were discussed. The results showed that the removal of Hg from the aqueous solution by AOPs was successfully applied. Some of the future perspectives include enhancing the efficiency of the AOPs for the removal of Hg. The efficiency of available technologies for the removal of heavy metals in general and Hg in particular, depend on three criteria, namely efficacy, cost, suitability, and conditions of application. Langmuir and Freundlich isotherm models are best-fit and also pseudo second order kinetic model. [ABSTRACT FROM AUTHOR]

Furfural contamination of water is a serious problem in the world. The review article highlights on furfural ecotoxicology and the associated molecular mechanisms involved in its toxicity, efficacy of novel adsorbents for the removal of furfural from polluted water, adsorption capacities of adsorbents under different conditions, such as surface area, concentration, adsorption capacity, pH, time, temperature, applicable isotherm models, characterization and percentage removal of furfural. It was showed from the review that CTAB-bentonite is the best adsorbents for the removal of furfural (q max = 538 mg/g) from aqueous media.A wide range of values for the thermodynamic parameters (both negative and positive) were reported for furfural across different studies. Furfural uptake best-fit both for the Langmuir and Freundlich isotherm models as well as a pseudo second order kinetic model. Additionally, the review also highlighted the molecular modelling and simulations of furfural adsorptions and detail about its future prospects. Among the different treatment options, advanced oxidation processes (AOPs) are likely promising for efficient degradation of furfural in water and wastewater. [Display omitted] • Ecotoxicology effects of furfural. • Adsorption and Advanced oxidation processes (AOPs) removal of furfural from industrial effluents. • Empirical results on equilibrium isotherms, kinetics and thermodynamics. • Molecular modelling and simulation of furfural adsorption. [ABSTRACT FROM AUTHOR]

• Efficiency of new generation adsorbents and their adsorption capacities. • Equilibrium isotherms and kinetic modelling for fluoride adsorption. • Thermodynamic studies for adsorption of fluoride onto novel adsorbents. • Molecular modelling and simulation. • Knowledge gap and future perspectives. Water is essential for life and is threatened by the pollution and contamination generated by human activity and industries. Fluoride contamination of water is a serious problem in the world. The review article highlights on new generation adsorbents including carbon-based adsorbents, nano-adsorbents, bio-sorbents, inorganic materials, modified and composite adsorbents for purification of fluoride from water. It was indicated from the review that a Zinc oxide nanoparticles is the best adsorbents for the removal of fluoride from aqueous media, with a capacity adsorption (q max) of 100 mg/g. The f l u o r i d e uptake best-fit both the Langmuir and Freundlich isotherm models as well as a pseudo second order kinetic model. A wide range of values for the thermodynamic parameters (both negative and positive) were reported for fluoride across different studies. Kinetic and thermodynamic, molecular modelling and simulations, knowledge gaps and future prospects are also presented. [ABSTRACT FROM AUTHOR]

[Display omitted] • Aniline as a toxic aromatic uptake from industrial effluents was reviewed. • The different empirical findings on the equilibrium isotherms, kinetics and thermodynamics. • Molecular modelling and simulation of aniline adsorption. • Azo-linked porous organic polymer is the best adsorbents for the removal of aniline. • The best fit kinetic model for aniline adsorption is the pseudo-second-order model. This review aims to report the efficiency of the adsorption of industrial pollutants, aniline, from wastewater. It was observed from the review that an Azo-linked porous organic polymer (AZO-POP-1) is the best adsorbents for the removal of aniline from aqueous media, with a capacity adsorption (q max) of 1059 mg/g. In terms of factors that affect the efficiency of adsorbents, temperature seems to be the most influential. Aniline uptake best-fit both the Langmuir and Freundlich isotherm models as well as a pseudo second order kinetic model. Different potential adsorbents have been examined through simulations, usually using density functional theory (DFT) or ab-initio method. Most of the time they are simulated in the gas phase, but for a realistic adsorption model, they should be simulated in the solvent phase. Although some studies have been reported on molecular modeling of aniline adsorption using a different range of computational approaches, there are still a lot of issues to be addressed. These issues include the solvent effects which are not properly modeled, the calculation of adsorption energy which is not taking the environment into account, and possibly the temperature effects. [ABSTRACT FROM AUTHOR]