Synthesis of a novel cost-effective double-ligand Zr-based MOF via an inverted modulator strategy towards enhanced adsorption and photodegradation of tetracycline.

Developing visible-light response photocatalysts with high activity and adsorption alongside sustainability is vitally important to environmental restoration. Here, we fabricated a novel metal organic framework (MOF) with cost-effective double-ligands (fumaric acid and 2-aminoterephthalic acid as ligand precursors, denoted as MA-MOF) via a facile solvothermal method. Specifically, crystalline [Zr6O4(OH)4(fumarate)6] (MOF-801) can be only formed with monocarboxylic acids as modulators. Therefore, in the construction of crystalline double-ligand MA-MOF, the absence of monocarboxylic acid modulators successfully prevents the formation of crystalline MOF-801. Instead, the crystalline double-ligand MA-MOF is formed. Properties of MA-MOFs including the surface area, porosity, charge transfer resistance, and energy level position can be adjusted via altering the ratio of ligands. The optimal sample, MA-MOF2 (prepared with a molar ratio of fumaric acid and 2-aminoterephthalic acid being 2:1), shows a total 94.6% removal of tetracycline via adsorption and photodegradation, far exceeding the corresponding single-ligand counterparts. This work proposes an innovative inverted modulator strategy for constructing double-ligand MOFs.

Novel granular bentonite-carbon sorbents: textural characterization, adsorption-desorption isotherm, kinetics, and cost estimation.

This research focuses on the synthesis of novel low-cost granular sorbents based on bentonite clay of the Navbahor deposit, dust fraction of Angren brown coal, and agricultural wastes such as straw and sawdust to meet the internal needs of the Republic of Uzbekistan. The impact of the initial mixture ingredients on the structural and textural properties of bentonite-coal sorbents (BCSs) has been studied using X-ray diffraction, Raman spectroscopy, Fourier-transform infrared spectroscopy, optical microscopy, and nitrogen adsorption-desorption analysis. For determining the sorption capacity of BCSs, a standard model substance methylene blue (MB), was applied. It was revealed that the maximum adsorption amount of MB was 5.3 mg∙g-1 during 2 h of contact. Prolonging the contact time to 24 h allowed for more extensive diffusion of dye molecules into the sorbent's pores, increasing the adsorption capacity to 13 mg∙g-1. It was demonstrated that BCSs could be regenerated by strong oxidizing agents such as sulfuric acid and hydrogen peroxide, with sulfuric acid proving more effective. Regeneration fully restores sorption properties, particularly at low dye concentrations (up to 0.2 mg∙ml-1). Despite slight reductions in adsorption capacity over multiple regeneration cycles, the sorbents maintain their structural integrity and durability. It is shown that compared to imported expensive activated carbon, the gross profitability of the in-house production of such granular BCSs within the territory of Uzbekistan increases from 48 to 78%, while the net income increases almost three times.

Sodium fusidate loaded apatitic calcium phosphates: Adsorption behavior, release kinetics, antibacterial efficacy, and cytotoxicity assessment.

The present work reports the adsorption, release, antibacterial properties, and in vitro cytotoxicity of sodium fusidate (SF) associated with a carbonated calcium phosphate bone cement. The adsorption study of SF on cement powder compared to stoichiometric hydroxyapatite and nanocrystalline carbonated apatite was investigated to understand the interaction between this antibiotic and the calcium phosphate phases involved in the cement formulation and setting reaction. The adsorption data revealed a fast kinetic process. However, the evolution of the amount of adsorbed SF was well described by a Freundlich-type isotherm characterized by a low adsorption capacity of the materials toward the SF molecule. The in vitro release results indicated a prolonged and controlled SF release for up to 34 days. The SF amounts eluted daily were at a therapeutic level (0.5-2 mg/L) and close to the antibiotic minimum inhibitory concentration (0.1-0.9 mg/L). Furthermore, the release data fitting and modeling suggested that the drug release occurred mainly by a diffusion mechanism. The antibacterial activity showed the effectiveness of SF released from the formulated cements against Staphylococcus aureus. Furthermore, the biological in vitro study demonstrated that the tested cements didn't show any cytotoxicity towards human peripheral blood mononuclear cells and did not significantly induce inflammation markers like IL-8.

Sorption and mobility assessment of tembotrione in soils of upper, trans and middle Gangetic plain zones of India.

The presence of undesired agrochemicals residues in soil and water poses risks to both human health and the environment. The behavior of pesticides in soil depends both on the physico-chemical properties of pesticides and soil type. This study examined the adsorption-desorption and leaching behavior of the maize herbicide tembotrione in soils of the upper (UGPZ), trans (TGPZ) and middle Gangetic plain zones of India. Soil samples were extracted using acetone followed by partitioning with dichloromethane, whereas liquid-liquid extraction using dichloromethane was used for aqueous samples. Residues of tembotrione and its metabolite TCMBA, {2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy) methyl] benzoic acid}, were quantified using liquid chromatography-tandem mass spectrometry. The data revealed that tembotrione adsorption decreased with increasing pH and dissolved organic matter but increased with salinity. The maximum adsorption occurred at pH 4, 0.01 m sodium citrate and 4 g/L NaCl, with corresponding Freundlich constants of 1.83, 2.28 and 3.32, respectively. The hysteresis index <1 indicated faster adsorption than desorption. Leaching studies under different flow conditions revealed least mobility in UGPZ soil and high mobility in TGPZ soil, consistent with groundwater ubiquity scores of 4.27 and 4.81, respectively. Soil amendments decreased tembotrione mobility in the order: unamended > wheat straw ash > wheat straw > farm yard manure > compost. The transformation of tembotrione to TCMBA and its mobility in soil columns were also assessed.

Monte Carlo, molecular dynamic, and experimental studies of the removal of malachite green using g-C3N4/ZnO/Chitosan nanocomposite in the presence of a deep eutectic solvent.

Deep-eutectic solvents (DES) have emerged as promising candidates for preparing nanocomposites. In this study, a DES-based graphitic carbon nitride (g-C3N4)/ZnO/Chitosan (Ch) nanocomposite was synthesized to remove malachite green (MG) dye from water. The DES was prepared by mixing and heating citric acid as a hydrogen bond acceptor and lactic acid as a hydrogen bond donor. This is the first report of the removal of MG using DES-based nanocomposites. Experiments on kinetics and isothermal adsorption were conducted to systematically explore the adsorption performances of nanocomposite toward dye. At 25 °C, the highest adsorption performance was obtained with alkaline media (>90 % removal). The greatest adsorption capacity (qm) was 59.52 mg g-1 at conditions (30 mg L-1 MG solution, pH 9, 3 mg nanocomposite per 10 mL of MG solution, 25 °C, 150 rpm, and 150 min) based on the calculation from the best-fitting isotherm model (Langmuir). The adsorption process was most appropriately kinetically described by the PSO model. The Monte Carlo (MC) and molecular dynamic (MC) results are correlated with experimental findings to validate the theoretical predictions and enhance the overall understanding of the adsorption process. Electronic structure calculations reveal the nature of interactions, including hydrogen bonding and electrostatic forces, between the nanocomposite and MG molecules.

Surfactant-modified coconut coir powder (SMCCP) as a low-cost adsorbent for the treatment of dye-contaminated wastewater: parameters and adsorption mechanism.

The dye-contaminated wastewater discharged from various industries such as dye manufacturing, paint, textile, paper, and cosmetic is a prime source of surface water pollution having serious detrimental effects on both the environment and human beings. These hazardous dyes when exposed to water obstruct the penetration of sunlight into the water and thus restrain aquatic plants from generating photosynthetic compounds. Moreover, some dyes are potential cancer-causing and also negatively impact the human nervous and respiratory systems. In this current study, modification of coconut coir powder (CCP) was carried out through cationic surfactant treatment and was successively utilized as the adsorbent for decoloring anionic dye (acid blue 185 (AB 185)) containing waste stream. Further, a comparative investigation of the dye removal efficiency of raw CCP and surfactant-modified coconut coir powder (SMCCP) as the adsorbent was studied. On surfactant treatment, using a very minimal SMCCP dosage of 8.3 g/L, a very high percentage dye removal of 98.4% is possible, whereas with raw CCP, even after using a higher dosage of 14 g/L, only 70.1% dye removal can be achieved. Characterization of SMCCP adsorbent was done by Fourier transform infrared, thermogravimetric, X-ray, and scanning electron microscope analyses. Furthermore, the optimization of critical operating parameters was investigated for the effective adsorption of AB 185 dye in batch mode. The adsorption of AB 185 onto SMCCP was a thermodynamically spontaneous endothermic process, following the Langmuir isotherm and pseudo-second-order kinetic model. Moreover, regeneration of exhausted SMCCP by 0.1 (M) NaOH was achieved with a satisfactorily high recovery of 97% in the first cycle. Subsequently, SMCCP can be successfully reutilized for five consecutive cycles with a loss of 17.6% in the total adsorption capacity. With all such advantages, the present study delivers a new paradigm to utilize the novel adsorbent SMCCP as a promising eco-friendly adsorbent aided by its advantage of regeneration and reusability for the treatment of dye-contaminated wastewater.

Green low-cost synthesis of zero-valent iron nanoparticles from Palm Petiole Extract for Cr(VI) removal from water.

One of the hottest research topics over the last decades was the valorization or/and recycling of agro-industrial wastes into different valuable liquid or solid products, which is considered a sustainable and low-cost approach. In this study, we developed zero-valent iron nanoparticles from Palm Petiole Extract (P-NZVI) using a green and straightforward approach. The as-synthesized P-NZVI was used to adsorb Cr(VI) in water. The physico-chemical characterizations of P-NZVI, including the particle size, crystalline structure, surface area, morphology, and functional groups, were investigated via several techniques such as UV-vis spectroscopy, SEM, TEM, XRD, FTIR, AFM, DLS, pHZPC measurement, and BET analysis. The adsorption performance of P-NZVI was studied under different operational parameters, including pollutant concentration, pH, temperature, and adsorbent mass. The adsorption rate was found to be 89.3% within 40 min, corresponding to the adsorption capacity of 44.47 mg/g under the following conditions: initial Cr(VI) concentration of 40 mg/L, pH 5, and a P-NZVI dosage of 1 g/L. It was found that the adsorption pattern follows the Langmuir and the pseudo-second-order kinetic models, indicating a combination of monolayer adsorption and chemisorption mechanisms. The thermodynamic study shows that the adsorption process is endothermic and spontaneous. The reusability of P-NZVI was carried out four times, showing a slight decrease from 89.3 to 87%. These findings highlight that P-NZVI's could be an effective green adsorbent for removing Cr(VI) or other types of toxic pollutants from water.

Engineered lignocellulosic based biochar to remove endocrine-disrupting chemicals: Assessment of binding mechanism.

The safety and health of aquatic organisms and humans are threatened by the increasing presence of pollutants in the environment. Endocrine disrupting chemicals are common pollutants which affect the function of endocrine and causes adverse effects on human health. These chemicals can disrupt metabolic processes by interacting with hormone receptors upon consumptions by humans or aquatic species. Several studies have reported the presence of endocrine disrupting chemicals in waterbodies, food, air and soil. These chemicals are associated with increasing occurrence of obesity, metabolic disorders, reproductive abnormalities, autism, cancer, epigenetic variation and cardiovascular risk. Conventional treatment processes are expensive, not environment friendly and unable to achieve complete removal of these harmful chemicals. In recent years, biochar from different sources has gained a considerable interest due to their adsorption efficiency with porous structure and large surface areas. biochar derived from lignocellulosic biomass are widely used as sustainable catalysts in soil remediation, carbon sequestration, removal of organic and inorganic pollutants and wastewater treatment. This review conceptualizes the production techniques of biochar from lignocellulosic biomass and explores the functionalization and interaction of biochar with endocrine-disrupting chemicals. This review also identifies the further needs of research. Overall, the environmental and health risks of endocrine-disrupting chemicals can be dealt with by biochar produced from lignocellulosic biomass as a sustainable and prominent approach.

Insights into the selectivity of polar stationary phases based on quantitative retention mechanism assessment in hydrophilic interaction chromatography.

Hydrophilic interaction chromatography (HILIC) offers different selectivity than reversed-phase liquid chromatography (RPLC). However, our knowledge of the driving force for selectivity is limited and there is a need for a better understanding of the selectivity in HILIC. Quantitative assessment of retention mechanisms makes it possible to investigate selectivity based on understanding the underlying retention mechanisms. In this study, selected model compounds from the Ikegami selectivity tests were evaluated on different polar stationary phases. The study results revealed significant insights into the selectivity in HILIC. First, hydroxy and methylene selectivity is driven by hydrophilic partitioning; but surface adsorption for 2-deoxyuridine or 5-methyluridine reduces the selectivity factor. Furthermore, the retention of 2-deoxyuridine or 5-methyluridine by surface adsorption in combination with the phase ratio explain the difference in hydroxy or methylene selectivity observed among different stationary phases. Investigations on xanthine positional isomers (1-methylxanthine/3-methylxanthine, theophylline/theobromine) indicate that isomeric selectivity is controlled by surface adsorption; however, hydrophilic partitioning may contribute to resolution by enhancing overall retention. In addition, two pairs of nucleoside isomers (adenosine/vidarabine, 2'-deoxy and 3'-deoxyguanosine) provide an example that isomeric selectivity can also be controlled by hydrophilic partitioning if their partitioning coefficients are significantly different in HILIC. Although more data is needed, the current study provides a mechanistic based understanding of the selectivity in HILIC and potentially a new way to design selectivity tests.

Adsorption Potential, Speciation Transformation, and Risk Assessment of Hg-, Cd-, and Pb-Contaminated Soils Using Biochar in Combination with Potassium Dihydrogen Phosphate.

The objective of this study is to develop a remediation technology for composited heavy metal-contaminated soil. Biochars (BC300, BC400, and BC500) derived from corn were combined with potassium dihydrogen phosphate (KH2PO4) to immobilize and remove heavy metal ions, including mercury (Hg2+), cadmium (Cd2+), and lead (Pb2+). The adsorption kinetics of metal ions in aqueous solutions with different concentrations was tested, and the fitting effects of the two models were compared. The findings demonstrate that the joint application of biochar and KH2PO4 could markedly enhance the immobilization efficacy of Pb2+, whereas the utilization of KH2PO4 on its own exhibited a more pronounced immobilization impact on Cd2+. Furthermore, the present study underscores the shortcomings of various remediation techniques that must be taken into account when addressing heavy metal-contaminated soils. It also emphasizes the value of comprehensive remediation techniques that integrate multiple remediation agents. This study offers a novel approach and methodology for addressing the intricate and evolving challenges posed by heavy metal contamination in soil. Its practical value and potential for application are significant.

Tranexamic acid loaded in a physically crosslinked trilaminate dressing for local hemorrhage control: Preparation, characterization, and in-vivo assessment using two different animal models.

This work aimed at formulating a trilaminate dressing loaded with tranexamic acid. It consisted of a layer of 3 % sodium hyaluronate to initiate hemostasis. It was followed by a mixed porous layer of 5 % polyvinyl alcohol and 2 % kappa-carrageenan. This layer acted as a drug reservoir that controlled its release. The third layer was 5 % ethyl cellulose backing layer for unidirectional release of tranexamic acid towards the wound. The 3 layers were physically crosslinked by hydrogen bonding as confirmed by Infrared spectroscopy. Swelling and release studies were performed, and results proposed that increasing number of layers decreased swelling properties and sustained release of tranexamic acid for 8 h. In vitro blood coagulation study was performed using human blood and showed that the dressing significantly decreased coagulation time by 70.5 % compared to the negative control. In vivo hemostatic activity was evaluated using tail amputation model in Wistar rats. Statistical analysis showed the dressing could stop bleeding in a punctured artery of the rat tail faster than the negative control by 59 %. Cranial bone defect model in New Zealand rabbits was performed to check for bone hemostasis and showed significant decrease in the hemostatic time by 80 % compared to the control.

Computational assessment of the use of graphene-based nanosheets as PtII chemotherapeutics delivery systems.

Graphene is the newest form of elemental carbon and it is becoming rapidly a potential candidate in the framework of nano-bio research. Many reports confirm the successful use of graphene-based materials as carriers of anticancer drugs having relatively high loading capacities compared with other nanocarriers. Here, the outcomes of a systematic study of the adsorption behavior of FDA approved PtII drugs cisplatin, oxaliplatin, and carboplatin on surface models of pristine, holey, and nitrogen-doped holey graphene are reported. DFT investigations in water solvent have been carried out considering several initial orientations of the drugs with respect to the surfaces. Adsorption free energies, calculated including basis set superposition error (BSSE) corrections, result to be significantly negative for many of the drug@carrier adducts indicating that tested layers could be used as potential carriers for the delivery of anticancer PtII drugs. The reduced density gradient (RDG) analysis allows to show that many kinds of non-covalent interactions, including canonical H-bond, are responsible for the stabilization of the formed adducts.

Salsola Tetragona as a new low-cost adsorbent for water treatment: highly effective adsorption of crystal violet.

Synthetic dyes are prevalent in aquatic environments, they have high toxicities, are non-degradable, and accumulate in the water. The removal of Crystal violet (CV) is carried out using batch experiments on the Salsola Tetragona (ST) plant as a novel adsorbent. The prepared adsorbent was analyzed by various methods (MEB, EDX, IRTF and PZC), to support its applicability as adsorbent. The adsorption study of CV is performed by optimizing the parameters affecting the adsorption process. The adsorption kinetics study is represented by pseudo-second-order (R2 = 0.999) and the adsorption process is limited by external mass transport. In addition, the isotherm results demonstrate that the Langmuir model interprets better the adsorption isotherm. The thermodynamic parameters suggest that the adsorption phenomena are spontaneous and exothermic. Furthermore, the adsorption reactions involved are of physisorption type, which facilitates the desorption of pollutants from the surface of the adsorbent. The results show that ST adsorbent effectively removes CV in an aqueous solution, which is demonstrated by the maximum amount adsorption of 246.7 mg.g-1 at optimum adsorption conditions: pH = 6, adsorbent dose of 0.5 g.L-1, initial CV concentration of 10 mg.L-1, and adsorption time of 30 min at 298 K. Finally, these results can be considered as a useful reference for wastewater treatment using ST.

The novelty of our work, entitled "Salsola Tetragona as a New Low-Cost Adsorbent for Water Treatment: Highly Effective Adsorption of Crystal Violet", lies in the utilization of a new biomass abundant in the southwestern region of Morocco. This plant as a novel material is used in its raw state as an adsorbent for removing a cationic dye. According to the literature, this material has not been previously employed in water treatment. Hence, to fill the gap in the literature, we examined its in-batch adsorption to remove crystal violet from the aqueous solution. The results show a high adsorption capacity compared to other natural biomass.

Efficient Modeling of Water Adsorption in MOFs Using Interpolated Transition Matrix Monte Carlo.

With the specter of accelerating climate change, securing access to potable water has become a critical global challenge. Atmospheric water harvesting (AWH) through metal-organic frameworks (MOFs) emerges as one of the promising solutions. The standard numerical methods applied for rapid and efficient screening for optimal sorbents face significant limitations in the case of water adsorption (slow convergence and inability to overcome high energy barriers). To address these challenges, we employed grand canonical transition matrix Monte Carlo (GC-TMMC) methodology and proposed an efficient interpolation scheme that significantly reduces the number of required simulations while maintaining accuracy of the results. Through the example of water adsorption in three MOFs: MOF-303, MOF-LA2-1, and NU-1000, we show that the extrapolation of the free energy landscape allows for prediction of the adsorption properties over a continuous range of pressure and temperature. This innovative and versatile method provides rich thermodynamic information, enabling rapid, large-scale computational screening of sorbents for adsorption, applicable for a variety of sorbents and gases. As the presented methodology holds strong applicative potential, we provide alongside this paper a modified version of the RASPA2 code with a ghost swap move implementation and a Python library designed to minimize the user's input for analyzing data derived from the TMMC simulations.

Adsorption and desorption processes of toxic heavy metals, regeneration and reusability of spent adsorbents: Economic and environmental sustainability approach.

A growing number of variables, including rising population, water scarcity, growth in the economy, and the existence of harmful heavy metals in the water supply, are contributing to the increased demand for wastewater treatment on a global scale. One of the innovative water treatment technologies is the adsorptive removal of heavy metals through the application of natural and engineered adsorbents. However, adsorption currently has setbacks that prevent its wider application for heavy metals sequestration from aquatic environments using various adsorbents, including difficulty in selecting suitable desorption eluent to recover adsorbed heavy metals and regeneration techniques to recycle the spent adsorbents for further use and safe disposal. Therefore, the recovery of adsorbed heavy metal ions and the ability to reuse the spent adsorbents is one of the economic and environmental sustainability approaches. This study presents a state-of-the-art critical review of different desorption agents that could be used to retrieve heavy metals and regenerate the spent adsorbents for further adsorption-desorption processes. Additionally, an attempt was made to discuss and summarize some of the independent factors influencing heavy metals desorption, recovery, and adsorbent regeneration. Furthermore, isotherm and kinetic modeling have been summarized to provide insights into the adsorption-desorption mechanisms of heavy metals. Finally, the review provided future perspectives to provide room for researchers and industry players who are interested in heavy metals desorption, recovery, and spent adsorbents recycling to reduce the high cost of adsorbents reproduction, minimize secondary waste generation, and thereby provide substantial economic and environmental benefits.

A green and economic approach to synthesize magnetic Lagenaria siceraria biochar (γ-Fe2O3-LSB) for methylene blue removal from aqueous solution.

In the printing and textile industries, methylene blue (a cationic azo dye) is commonly used. MB is a well-known carcinogen, and another major issue is its high content in industrial discharge. There are numerous removal methodologies that have been employed to remove it from industrial discharge; however, these current modalities have one or more limitations. In this research, a novel magnetized biochar (γ-Fe2O3-LSB) was synthesized using Lagenaria siceraria peels which were further magnetized via the co-precipitation method. The synthesized γ-Fe2O3-LSB was characterized using FTIR, X-ray diffraction, Raman, SEM-EDX, BET, and vibrating sample magnetometry (VSM) for the analysis of magnetic properties. γ-Fe2O3-LSB showed a reversible type IV isotherm, which is a primary characteristic of mesoporous materials. γ-Fe2O3-LSB had a specific surface area (SBET = 135.30 m2/g) which is greater than that of LSB (SBET = 11.54 m2/g). γ-Fe2O3-LSB exhibits a saturation magnetization value (Ms) of 3.72 emu/g which shows its superparamagnetic nature. The batch adsorption process was performed to analyze the adsorptive removal of MB dye using γ-Fe2O3-LSB. The adsorption efficiency of γ-Fe2O3-LSB for MB was analyzed by varying parameters like the initial concentration of adsorbate (MB), γ-Fe2O3-LSB dose, pH effect, contact time, and temperature. Adsorption isotherm, kinetic, and thermodynamics were also studied after optimizing the protocol. The non-linear Langmuir model fitted the best to explain the adsorption isotherm mechanism and resulting adsorption capacity ( q e =54.55 mg/g). The thermodynamics study showed the spontaneous and endothermic nature, and pseudo-second-order rate kinetics was followed during the adsorption process. Regeneration study showed that γ-Fe2O3-LSB can be used up to four cycles. In laboratory setup, the cost of γ-Fe2O3-LSB synthesis comes out to be 162.75 INR/kg which is low as compared to commercially available adsorbents. The results obtained suggest that magnetic Lagenaria siceraria biochar, which is economical and efficient, can be used as a potential biochar material for industrial applications in the treatment of wastewater.

Temperature effects and molecular insights towards the optimization of polyvinyl alcohol as adsorbent of organic pollutants from aqueous solution.

One of the easier methods of wastewater treatment is adsorption due to its simplicity in implementation, environmental friendliness, and economic feasibility. Polyvinyl alcohol (PVA) looks promising as an adsorbent due to its biocompatible, non-toxic, water-soluble and eco-friendly nature. The investigation of PVA for its potential in the adsorption of pollutants has been reported in many studies but the mechanistic understanding of the adsorption is poor. The present study used a theoretical approach through density functional theory and Monte Carlo with molecular dynamics simulations to investigate the adsorption mechanism behaviors of model organic molecules (bromothymol blue (BTB), methylene blue (MB), metronidazole (MNZ) and tetracycline (TC)) on PVA surface. The quantum chemical calculations result showed that with the increase in PVA chains (2, 4, 8, 16, and 32 units), the zero-point energy decreases (from -308.79 to -4922.93 kcal/mol) while the dipole moment increases (from 4.37 to 87.52 Debye). Temperature effect on the PVA chain structures showed the same trends for all the chain units and with the increase in temperature (50-600 K), there are no appreciable changes in zero-point energy, enthalpy energy increases while Gibbs free energy decreases. Considering PVA-pollutant complexes, the effects of temperature on the structures showed that there are no appreciable changes in the zero-point energy, Gibbs free and thermal energies increase with an increase in temperature while the kinetic rate of reactions decreases with an increase in temperature. The enthalpy of the reaction showed different trends with antibiotic and dye complexes. In all the thermodynamic properties investigated and the rate of reaction, the order of affinity of the pollutants with PVA followed TC > MNZ > MB > BTB. Monte Carlo simulation was used to investigate the adsorption behavior of the pollutants on the surface of PVA. The negative adsorption energies (-366.56 to -2266.81 kcal/mol) in terms of affinity towards the pollutants on the surface of PVA followed the sequence TC > MNZ > BTB > MB and the molecular dynamic simulation results followed the same order. The obtained results give valuable insights into the mechanism and performance of PVA as an adsorbent. Most of these computational observations are in good agreement with the available experimental results.

Spirulina-based carbon materials as adsorbents for drinking water taste and odor control: Removal efficiency and assessment of cyto-genotoxic effects.

The sensory quality of drinking water, and particularly its taste and odor (T&O) is a key determinant of consumer acceptability, as consumers evaluate water by their senses. Some of the conventional treatment processes to control compounds which impart unpleasant T&O have limitations because of their low efficiency and/or high costs. Therefore, there is a great need to develop an effective process for removing T&O compounds without secondary concerns. The primary objective of this study was to assess for the first time the effectiveness of spirulina-based carbon materials in removing geosmin (GSM) and 2-methylisoborneol (2-MIB) from water, two commonly occurring natural T&O compounds. The efficiency of the materials to remove environmentally relevant concentrations of GSM and 2-MIB (ng L-1) from ultrapure and raw water was investigated using a sensitive headspace solid-phase microextraction coupled with gas chromatography mass spectrometry (HS-SPME-GC/MS) method. Moreover, the genotoxic and cytotoxic effects of the spirulina-based materials were assessed for the first time to evaluate their safety and their potential in the treatment of water for human consumption. Based on the results, spirulina-based materials were found to be promising for drinking water treatment applications, as they did not exert geno-cytotoxic effects on human cells, while presenting high efficiency in removing GSM and 2-MIB from water.

Transformative and sustainable insights of agricultural waste-based adsorbents for water defluoridation: Biosorption dynamics, economic viability, and spent adsorbent management.

With the progression of civilization, the harmony within nature has been disrupted, giving rise to various ecocidal activities that are evident in every spheres of the earth. These activities have had a profound and far-reaching impact on global health. One significant example of this is the presence of fluoride in groundwater exceeding acceptable limits, resulting in the widespread occurrence of "Fluorosis" worldwide. It is imperative to mitigate the concentration of fluoride in drinking water to meet safety standards. While various defluoridation techniques exist, they often have drawbacks. Biosorption, being a simple, affordable and eco-friendly method, has gained preference for defluoridation. However, its limited commercialization underscores the pressing need for further research in this domain. This comprehensive review article offers a thorough examination of the defluoridation potential of agro-based adsorbents, encompassing their specific chemical compositions and preparation methods. The review presents an in-depth discussion of the factors influencing fluoride biosorption and conducts a detailed exploration of adsorption isotherm and adsorption kinetic models to gain a comprehensive understanding of the nature of the adsorption process. Furthermore, it evaluates the commercial viability through an assessment of regeneration potential and a cost analysis of these agro-adsorbents, with the aim of facilitating the scalability of the defluoridation process. The elucidation of the adsorption mechanism and recommendations for overcoming challenges in large-scale implementation offer a comprehensive outlook on this eco-friendly and sustainable approach to fluoride removal. In summary, this review article equips readers with a lucid understanding of agro-adsorbents, elucidates their ideal conditions for improved performance, offers a more profound insight into the fluoride biosorption mechanism, and introduces the concept of effective spent adsorbent management.

Insights into adsorbable organic halogen analysis: Two overlooked factors impacting water quality assessment.

Adsorbable organic halogen (AOX) represents the total amount of halogenated organics that can be adsorbed on activated carbon (AC) from samples. Measuring AOX is crucial for assessing water quality, and any erroneous estimation of AOX risks misleading decision-makers. This study demonstrated two overlooked factors that may introduce biases to AOX measurement. The first one relates to impurities in the gas transfer tubes of AOX combustion system and in the pressurized gas of AOX separation system, which resulted in significant fluctuations and high blank values (8.5-118.0 µg-Cl/L). The solutions of above issues are to warming up the combustor for several runs and replacing the pressurized air with argon gas in the separator, which could drop the blank AOX values to 9.1-10.0 µg-Cl/L. The second one involves coexisting chloride ion (Cl-) during AOX analysis, which interfered with AOX measurements (T. test, p < 0.05) even at low concentration levels (e.g., 10 mg/L Cl- in samples with 100 µg-Cl/L p-chlorophenol). Results show that AC captured 0.02-0.11 % of Cl-, resulting in 17.7-24.5 µg-Cl/L AOX responses in control samples containing 15-130 mg/L Cl- only. Furthermore, a significant mass imbalance of Cl- (3.58-8.39 %) during analysis process suggests a potential impact of residual Cl- on subsequent samples. By comparing synthetic and actual waters, samples with low dissolved organic carbon (DOC) were more susceptible to interference from Cl- on AOX measurement than those with high DOC. These findings underscore the pressing need to optimize existing AOX methods or develop alternative analytical methods to ensure accurate water quality assessment.