Computational study on organochlorine insecticides extraction using ionic liquids.

Insecticides pose hazardous environmental effects and can enter the food chain and contaminate water resources. Ionic liquids (ILs) have recently drawn much interest as environmentally friendly solvents and have been an efficient choice for extracting pesticides because of their outstanding thermophysical characteristics and tunable nature. In this study, ILs were screened using COSMO-RS (Conductor-like Screening Model for Real Solvents) to extract organochlorine insecticides from water at 289 K. A total of 165 ILs, a combination of 33 cations with five anions, were screened by COSMO-RS to predict the selectivity and capacity of the organochlorine insecticides at infinite dilution. The Organochlorine insecticide compounds, such as benzene hexachloride (BHC), Heptachlor, Aldrin, Gamma-Chlordane (γ-Chlordane), Endrin, and Methoxychlor are selected for this study. Charge density profiles show that Endrin and Methoxychlor compounds are strong H-bond acceptors and weak H-bond donors, while the rest of the compounds are H-bond donors with no H-bond acceptor potential. Moreover, it has been shown that ILs composed of halides and heteroatomic anions in conjunction with cations have enhanced selectivity and capacity for insecticides. Moreover, the hydrophobic phosphonium-based ILs have enhanced selectivity and capacity for insecticides. In BHC extraction, the selectivity of 1,3-dimethyl-imidazolium chloride was found to be the highest at 1074.06, whereas 2-hydroxyethyl trimethyl ammonium chloride exhibited the highest capacity being 84.0.1,3-dimethyl-imidazolium chloride exhibits the highest performance index, which is 57064.77. In addition, the ILs that have been chosen are well-recognized as environmentally friendly and very effective solvents to extract insecticides from water. As a result, this study evaluated that ILs could be promising solvents that may be further developed for the extraction of insecticides from contaminated water.

Decoration of polylactic acid on graphene oxide for efficient adsorption of methylene blue and tetracycline.

Decorating nanomaterials on graphene oxide (GO) can enhance its adsorption capacity and removal efficiency of water pollutants. In this study, for the first time, nano-sized polylactic acid (PLA) has been successfully decorated on the surface of GO through a facile synthesis approach. The adsorptive efficiency of GO-PLA for removing methylene blue (MB) and tetracycline (TC) from an aqueous solution was examined. The characterization confirmed the successful decoration of PLA on GO nanosheets with the nano size of PLA. It was hypothesized that the PLA was decorated on the surface of GO through covalent bonding between oxygen-containing functional groups and lactide molecules. The optimum adsorption parameters determined were at the adsorbent dose of 0.5 g L-1, pH 4, contact time of 120 min, and temperature of 318 K. The pseudo-second-order kinetic model described the contaminants' adsorption behaviour, and the intraparticle diffusion model revealed that both surface adsorption and intraparticle diffusion controlled the adsorption process. Langmuir isotherm model best described the adsorption behaviour of the pollutants on GO-PLA and demonstrated the maximum monolayer uptake capacities of MB (332.5 mg g-1) and TC (223.7 mg g-1). The adsorption results indicated that the uptake capacities of GO-PLA in comparison to GO have increased by approximately 70% and 110% for MB and TC, respectively. These observations reflect the remarkable role of nano-sized PLA that enhanced the adsorption capacity due to its additional functional group and larger surface area.

Microwave-assisted conversion of palm kernel shell biomass waste to photoluminescent carbon dots.

In the present work, palm kernel shell (PKS) biomass waste has been used as a low-cost and easily available precursor to prepare carbon dots (CDs) via microwave irradiation method. The impacts of the reacting medium: water and diethylene glycol (DEG), and irradiation period, as well as the presence of chitosan on the CDs properties, have been investigated. The synthesized CDs were characterized by several physical and optical analyses. The performance of the CDs in terms of bacteria cell imaging and copper (II) ions sensing and removal were also explored. All the CDs possessed a size of 6-7 nm in diameter and the presence of hydroxyl and alkene functional groups indicated the successful transformation of PKS into CDs with carbon core consisting of C = C elementary unit. The highest quantum yield (44.0%) obtained was from the CDs synthesised with DEG as the reacting medium at irradiation period of 1 min. It was postulated that the high boiling point of DEG resulted in a complete carbonisation of PKS into CDs. Subsequently, the absorbance intensity and photoluminescence intensity were also much higher compared to other precursor formulation. All the CDs fluoresced in the bacteria culture, and fluorescence quenching occurred in the presence of heavy metal ions. These showed the potential of CDs synthesised from PKS could be used for cellular imaging and detection as well as removal of heavy metal ions.

Simultaneous removal of Congo red and cadmium(II) from aqueous solutions using graphene oxide-silica composite as a multifunctional adsorbent.

Graphene oxide is a very high capacity adsorbent due to its functional groups and π-π interactions with other compounds. Adsorption capacity of graphene oxide, however, can be further enhanced by having synergistic effects through the use of mixed-matrix composite. In this study, silica-decorated graphene oxide (SGO) was used as a high-efficiency adsorbent to remove Congo red (CR) and Cadmium (II) from aqueous solutions. The effects of solution initial concentration (20 to 120 mg/l), solution pH (pH 2 to 7), adsorption duration (0 to 140 min) and temperature (298 to 323 K) were measured in order to optimize the adsorption conditions using the SGO adsorbent. Morphological analysis indicated that the silica nanoparticles could be dispersed uniformly on the graphene oxide surfaces. The maximum capacities of adsorbent for effective removal of Cd (II) and CR were 43.45 and 333.33 mg/g based on Freundlich and Langmuir isotherms, respectively. Langmuir and Freundlich isotherms displayed the highest values of Qmax for CR and Cd (II) adsorption in this study, which indicated monolayer adsorption of CR and multilayer adsorption of Cd (II) onto the SGO, respectively. Thermodynamic study showed that the enthalpy (ΔH) and Gibbs free energy(ΔG) values of the adsorption process for both pollutants were negative, suggesting that the process was spontaneous and exothermic in nature. This study showed active sites of SGO (π-π, hydroxyl, carboxyl, ketone, silane-based functional groups) contributed to an enormous enhancement in simultaneous removal of CR and Cd (II) from an aqueous solution, Therefore, SGO can be considered as a promising adsorbent for future water pollution control and removal of hazardous materials from aqueous solutions.

Solar photocatalytic degradation of 2-chlorophenol with ZnO nanoparticles: optimisation with D-optimal design and study of intermediate mechanisms.

In this study, the photocatalytic degradation of toxic pollutant (2-chlorophenol) in the presence of ZnO nanoparticles (ZnO NPs) was investigated under solar radiation. The three main factors, namely pH of solution, solar intensity and calcination temperature, were selected in order to examine their effects on the efficiency of the degradation process. The response surface methodology (RSM) technique based on D-optimal design was applied to optimise the process. ANOVA analysis showed that solar intensity and calcination temperature were the two significant factors for degradation efficiency. The optimum conditions in the model were solar intensity at 19.8 W/m2, calcination temperature at 404 °C and pH of 6.0. The maximum degradation efficiency was predicted to be 90.5% which was in good agreement with the actual experimental value of 93.5%. The fit of the D-optimal design correlated very well with the experimental results with higher values of R 2 and R 2adj correlation coefficients of 0.9847 and 0.9676, respectively. The intermediate mechanism behaviour of the 2-chlorophenol degradation process was determined by gas chromatography-mass spectrometry (GC-MS). The results confirmed that 2-chlorophenol was converted to acetic acid, a non-toxic compound.

Visible light photocatalytic activity of Fe(3+)-doped ZnO nanoparticle prepared via sol-gel technique.

The optical properties of a ZnO photocatalyst were enhanced with various dopant concentrations of Fe(3+). Doped ZnO nanoparticles were synthesized via a sol-gel method without the use of capping agents or surfactants and was then characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and ultraviolet-visible (UV-Vis) spectroscopy. The results showed that ZnO has a wurtzite, hexagonal structure and that the Fe(3+) ions were well incorporated into the ZnO crystal lattice. As the Fe(3+) concentration increased from 0.25 wt.% to 1 wt.%, the crystal size decreased in comparison with the undoped ZnO. The spectral absorption shifts of the visible light region (red shift) and the band gap decreases for each Fe-ZnO sample were investigated. The photocatalytic activities of the ZnO and Fe-ZnO samples were evaluated based on the degradation of 2-chlorophenol in aqueous solution under solar radiation. The samples with a small concentration of Fe(3+) ions showed enhanced photocatalytic activity with an optimal maximum performance at 0.5 wt.%. The results indicated that toxicity removal of 2-chlorophenol at same line of degradation efficiency. Small crystallite size and low band gap were attributed to high activities of Fe-ZnO samples under various concentrations of Fe(3+) ions compared to undoped ZnO.