Adsorption Isotherms Research Articles

Characterization and Hygroscopic Behavior of Mentha crispa Powder Obtained by Foam-Mat Drying

Objective: Characterize and determine the hygroscopic behavior of Mentha crispa powder by obtaining adsorption isotherms and fitting nonlinear regression mathematical models. Theoretical Framework: Mentha crispa is an economically important species in the industry that, due to its perishability, is subjected to drying to increase its shelf life. Hygroscopicity is linked to physical, chemical and microbiological stability and it is necessary to understand its behavior to enable the use of biological products in regions with different climatic characteristics. Method: The powder was characterized according to water content, yield, water solubility index, pH, soluble solids, particle size and color. The adsorption isotherms were obtained by the indirect static method at a temperature of 25 °C. The BET, linear BET, Chung and Pfost, GAB, Halsey, Henderson, Langmuir, Oswin and modified Peleg models were adjusted to the experimental data. Results and Discussion: The results obtained revealed that the increase in drying temperature caused a darkening and degradation of the green hue of the powder. The powder isotherms presented type III behavior, with a sigmoidal shape common to food products. The Oswin and Henderson models are the ones that best represent the adsorption isotherms of Mentha crispa powders under the conditions studied. Research Implications: The research contributes to the literature with practical information on the hygroscopic behavior of the material. Originality/Value: Highlights the importance of adjusting nonlinear regression models to the adsorption isotherms of biological products. The models help to predict the behavior of a material during storage, informing the water content under a given environmental condition.

UV-modified biochar-Bacillus subtilis composite: An effective method for enhancing Cd(II) adsorption from water

The adsorption of Cd(Ⅱ) in sewage by single-modified biochar systems have limitations, whereas composite modification can enhance the efficiency. In this study, reed straw biochar and Bacillus subtilis were used as raw materials. UV radiation was employed to modify the biochar, and subsequently, Bacillus subtilis was loaded onto the biochar by adsorption, creating modified biochar composites. The Cd(II) adsorption performance and removal efficiency of these composites were then investigated. It was characterized by BET, SEM-EDS, FT-IR, XRD and ZETA potential analysis. Adsorption experiments were conducted under varying conditions (initial Cd(Ⅱ) concentration, UV radiation time, initial pH, etc.), with adsorption isotherms and kinetic models used. Results indicated that 24 hours UV radiation significantly enhanced adsorption performance, increasing the biochar’s surface area by 40 % and pore volume by 20 %, and introducing numerous pores and oxygen-containing functional groups to the biochar's surface. Significantly enhancing the saturation adsorption capacity for Cd(II) from 23.98 mg/g to 49.93 mg/g after UV- Modified biochar was loaded with Bacillus. Modified biochar composites performed better compared to single-modified biochar across different initial Cd(Ⅱ) concentrations, particularly in slightly alkaline environments. The primary adsorption mechanisms were chemical adsorption, such as ion exchange and surface precipitation. The synergistic effect of UV radiation and microbial loading significantly enhanced Cd(Ⅱ) adsorption efficiency. This study demonstrates that composite modification is a more efficient method, aiding in the removal of heavy metal ion Cd(Ⅱ) from water.

Flexible MOF@fabrics composites: The in-situ growth of metal-organic frameworks on cotton and selectively adsorption of gold(III) from aqueous solution

Metal-organic frameworks (MOFs) show great potential applications in dealing with heavy metal pollution due to their unique large specific surface area, tunable pore size, and diverse active groups. However, the powder form of MOFs has suffered from the disadvantages of difficult recycling and secondary contamination after adsorption of heavy metals, which seriously limits their practical application. Therefore, in this work, we prepared a series of bifunctional zirconium-based MOFs cotton fabric composites (MCFC) via in situ growth of MOFs on carboxylated cotton fabric, exhibiting large specific surface area, adjustable pore size, and effective adsorption ability. The prepared CF-UiO-66-(OH)2-FA shows an excellent adsorption efficiency of Au(III) more than 99.990 %, and the saturated adsorption amount is up to 190.98 mg·g−1 at 25 °C. Meanwhile, the kinetic experiment analysis demonstrated that the Au(III) adsorption behavior of MCFC follows pseudo-second-order (PSO) kinetic model. More importantly, it also exhibits great selectivity in adsorbing Au(III) from the mixture of multiple metal ions coexisted solution. The results of adsorption thermodynamics and adsorption isotherms indicate that adsorption is monolayer and a spontaneous, exothermic process. And the ideal adsorption and separation process could be finished by quickly filtrating with a single or multi-layer MCFC. Excellent adsorption performance even after four cycles of adsorption. Therefore, the fabricated MCFC shows great processability, flexibility, collectability and reusability in adsorbing and recycling precious metal ion from wastewater.

Innovative 8-hydroxyquinoline derivatives as corrosion inhibitors for mild steel in hydrochloric acid: a quantum chemical and experimental study

ABSTRACT This study explores the inhibitory action of two novel organic compounds, namely diethyl 1-((8hydroxyquinolin-5-yl)methyl)−2,6-dimethyl-4-(p-tolyl)−1,4-dihydropyridine-3,5-dicarboxylate (PR1) and diethyl 1-((8-hydroxyquinoline-5-yl) methyl)−2,6-dimethyl-4-(4-nitrophenyl)−1,4dihydropyridine-3,5-dicarboxylate (PR2), on mild steel (MS) corrosion in 1M HCl. Using a combination of quantum chemical and experimental methodologies, the study evaluates the performance of these inhibitors through electrochemical techniques, including potentiodynamic polarisation (PDP) and electrochemical impedance spectroscopy (EIS), complemented by surface analysis via scanning electron microscopy (SEM) and X-ray electron microscopy (EDX). Key findings reveal that both PR1 and PR2 exhibit a significant rise in protection performance with concentration, reaching an impressive peak of 95.3% at 10−3 M for PR2. The inhibitors demonstrate mixed-type inhibition properties and adhere to the Langmuir adsorption isotherm. Detailed surface analysis confirms the creation of a defensive film on the metal surface, correlating with the observed electrochemical results.

Hemoglobin Purification Using His-Tag Affinity Chromatography With the Assistance of Ni Ions

In this study, an affinity adsorbent of poly(2-hydroxyethyl methacrylate) [(p(HEMA)] was developed to purify hemoglobin (Hb). Initially, cryogel membranes of p(HEMA) were prepared and their surfaces were modified with the dopamine monomer to create polydopamine (pda) modified p(HEMA) cryogel [pda(HEMA)] membranes. After the modification, the nickel (Ni) ions were immobilized on pda(HEMA ) for Hb purification in the aqueous solution. At pH 5, 23.5 mg/g Hb was adsorbed by the adsorbent and the Langmuir adsorption isotherm model was suitable for this adsorption process thanks to the R2 and q max values; moreover, the prepared adsorbent without notable decreases in its adsorption capacity

Adsorbent Properties of Porous Boron Nitride and Activated Carbon: A Comparative Study.

Porous boron nitrides possess beneficial properties such as high thermal and chemical stability which are critical for applications in adsorption processes. In order to assess possible fields of applications, trace-level adsorption isotherms of different hydrocarbons on two synthesized porous boron nitrides and two commercial activated carbons are compared. By normalizing the adsorptive loadings on the micropore surface area, superior adsorption performances of the BN materials on polar and aromatic adsorptives with up to 50% higher loadings compared to the activated carbons can be shown. Nonpolar adsorptives, on the other hand, feature higher specific loadings on the activated carbon. Consequently, the size of the micropore surface appears to be decisive for nonpolar adsorptives, while the higher polarity of the boron nitrides is the dominant influencing factor for the adsorption of polar and aromatic components. For an energetic study of the adsorbents, calorimetric experiments were performed to identify and discuss adsorbent-adsorptive interactions. While the initial heat of adsorption of the nonpolar n-hexane is lower on the boron nitride than on the activated carbon due to a less favorable spatial arrangement, toluene shows comparable values on both adsorbent classes and the polar acetone shows higher values on the polar boron nitride. Considering technical applications in adsorption technology, the thermal stability of the boron nitrides is investigated using spontaneous ignition temperatures and points of initial oxidation. Here, the porous boron nitrides with oxidation temperatures above 900 °C show about 400 °C higher values and thus a significantly higher thermal stability.

Mechanism of Enhanced Fluoride Adsorption Using Amino-Functionalized Aluminum-Based Metal–Organic Frameworks

Due to the increasing fluoride concentrations in water bodies, significant environmental concerns have arisen. This study focuses on aluminum-based materials with a high affinity for fluorine, specifically enhancing metal–organic frameworks (MOFs) with amino groups to improve their adsorption and defluorination performance. We systematically investigate the factors influencing and mechanisms governing the adsorption and defluorination behavior of amino-functionalized aluminum-based MOF materials in aqueous environments. An SEM, XRD, and FT-IR characterization confirms the successful preparation of NH2-MIL-101 (Al). In a 10 mg/L fluoride ion solution at pH 7.0, fluoride ion removal efficiency increases with the dosage of NH2-MIL-101 (Al), although the marginal improvement decreases beyond 0.015 g/L. Under identical conditions, the fluoride adsorption capacity of NH2-MIL-101 (Al) is seven times greater than that of NH2-MIL-101 (Fe). NH2-MIL-101 (Al) demonstrates effective fluoride ion adsorption across a broad pH range, with superior fluoride uptake in acidic conditions. At a fluoride ion concentration of 7 mg/L, with 0.015 g of NH2-MIL-101 (Al) at pH 3.0, adsorption equilibrium is achieved within 60 min, with a capacity of 31.2 mg/g. An analysis using adsorption isotherm models reveals that the fluoride ion adsorption on NH2-MIL-101 (Al) follows a monolayer adsorption model, while kinetic studies indicate that the predominant adsorption mechanism is chemical adsorption. This research provides a scientific basis for the advanced treatment of fluoride-containing wastewater, offering significant theoretical and practical contributions.

Alginate/clinoptilolite beads as a novel adsorbent for reducing the salinity of industrial wastewater: adsorption kinetics and isotherm study

ABSTRACT Treatment and desalination of unconventional water are considered important alternatives to combat water scarcity in Tunisia. This study demonstrates a viable approach to the increasing possibility of the salinity reduction of industrial effluent through adsorption. In this work, a novel alginate complex was developed for reducing the salinity of the industrial wastewater to be reinjected and reused again within the industrial process and even in agriculture. The Calcium alginate/clinoptilolite beads (Ca-Alg/Clino beads) were prepared using sodium alginate (2%) solution and calcium chloride (4%) solution as the crosslinking agent with clinoptilolite. Batch experiments were carried out to test the adsorption capacity of the synthetised Ca-Alg/Clino beads. It was found that the salinity reduction process depends strongly on the pH, the adsorbent mass, the interaction time, and the initial salt concentration. The highest reduction efficiency and salinity reduction were achieved at pH (6-7). Batch adsorption experiments indicated that Ca-Alg/Clino beads allow an excellent salinity reduction of up to 96.83% for a dosage adsorbent/water of 2 g/L and a salinity of 6 g/L at a contact time of 20 min. The maximum adsorption capacity (qmax) was 30.1 mg/g. The optimal adsorption pH was 7. The adsorption isotherms data follow well the Langmuir model. The separation factor, RL = 0.74, indicates that the adsorption process is favourable. The kinetics data favour the pseudo-second-order model. The fabricated beads can be reused 5 times without any weight loss. This material has excellent efficiency when applied to real environmental water.

Biosynthesis of calcium oxide nanoparticles by employing Mulberry (Morus nigra) leaf extract as an efficient source for Rhodamine B remediation

Green processes for synthesizing nanocomposites are a hot area of research today as traditional processes are expensive, inefficient, harmful for synthesizing organic and inorganic molecules, and unsuitable for large-scale operations. The present study investigates the capacity of green synthesized Calcium oxide nanoparticles (CaO NPs) for efficiently removing Rhodamine B. Chemical reduction was replaced with Mulberry (Morus nigera) leaf extract as an environmentally friendly reaction mechanism. CaO NPs are characterized by various analytical techniques including EDX, BET, SEM, FTIR, TGA, Zeta Potential, Point of Zero Charge (PZC), and XRD. Maximum adsorption of Rhodamine B by CaO NPs is revealed at an initial concentration of Rhodamine B of 80 ppm, a temperature of 343 K, and contact time of 60 min, 0.4 g of adsorbent at a pH value of 7. Maximum removal of Rhodamine B by CaO NPs was found to be 98.2% which is promising with this small amount of adsorbent (0.4 g). Diverse Kinetic and adsorption isotherms are employed in this study to determine the requirement and significance of the adsorption process. Various adsorption isotherms such as Freundlich, Temkin, Dubinin–Radushkevich (D–R), and Langmuir models have been employed. Among the kinetic adsorption isotherms Elovich, Intraparticle kinetic model, pseudo 1st order, and pseudo 2nd order models were applied. The current study investigates the thorough understanding of the Rhodamine B adsorption process including the mechanism of adsorption using condition optimization, characterization, and model applications. The proposed adsorbent can be employed for the green removal of Rhodamine B from wastewater of industry with maximum efficiency and favorable regeneration properties.

Adsorption of Chromium (VI) and Lead (II) in Synthetic Solutions Using Tamarindus Indica Fruit Peel

The problem of water pollution persists and, in some cases, has been getting worse since many of the industries that are currently installed in developing countries do not comply with established standards. In order to reduce water pollution, various environmental standards have been established that aim to regulate the introduction of contaminating agents into water and, thereby, control the degree of alteration of the quality of the vital liquid. Adsorption allows minimizing the generation of toxic waste and the recovery of the metal. The objective of the work was to study the bioadsorption of Cr (VI) and Pb (II) using the dry peel of <i>Tamarindus indica</i>. We worked at different pH values and concentration levels. The determination of the chemical-physical parameters was carried out at the Empress Geominera Oriente. Adsorption isotherms were performed using the Langmuir, Freundlich and Dubinin-Radushkevich models, resulting in the maximum bioadsorption capacity of Cr (VI) and Pb (II) by biomass being 3.83 and 15.63 mg/g, respectively. reaching maximum removal percentages of 90.8%. The values of mean free energy of adsorption obtained from the Dubinin-Radushkevich model in Cr (VI) and Pb (II) were 10,000 kJ/mol, respectively, showing that, for these experimental conditions, the adsorption process is of a chemical nature.

Effects of interlayer-modified layered double hydroxides with organic corrosion inhibiting ions on the properties of cement-based materials and reinforcement corrosion in chloride environment

Developing novel, environmentally friendly, and efficient corrosion inhibitors is of great significance for improving the durability of marine concrete against chloride ion erosion. This paper aims to explore the potential of layered double hydroxides (LDHs) as nanocontainers, incorporating organic corrosion inhibitors between LDHs layers to synergistically enhance their effectiveness. In this study, Mg/Al-pAB-LDH was synthesized through the interlayer modification of LDHs with an organic corrosion inhibitor, p-aminobenzoic acid (pAB), employing a calcination-rehydration method. Chloride ion (Cl−) adsorption behavior was quantitatively and qualitatively analyzed and the effect on mortar properties was investigated. The corrosion resistance of steel bars in the mortar was assessed under chloride salt simulated concrete pore solution (SCPs) and chloride salt wet-dry cycles via electrochemical tests and microscopic characterization of Mg/Al-pAB-LDH. The results demonstrate that Mg/Al-pAB-LDH efficiently captures Cl− and releases corrosion-inhibiting ions pAB, with the adsorption process conforming to pseudo-second-order kinetics and Langmuir adsorption isotherm. Mg/Al-pAB-LDH enhances the pore structure of mortar, effectively improving mechanical properties and resistance to chloride ion penetration, with the optimal effect observed at a 4 % addition rate. Mg/Al-pAB-LDH demonstrates outstanding corrosion resistance to steel bars in both SCPs and mortar. In SCPs, it serves as a corrosion inhibitor by adsorbing Cl− and releasing pAB, whereas in mortar, it functions as a corrosion inhibitor by enhancing the physical barrier effect of mortar, adsorbing Cl−, and releasing pAB. This study demonstrates the promising potential of utilizing Mg/Al-pAB-LDH as a novel corrosion inhibitor to mitigate the corrosion of steel bars in marine concrete.

Murexide retention and antibacterial performance of semiconductor copolymer/magnetic iron oxide hybrid nanocomposites synthesized via one pot in-situ chemical oxidative polymerization

Herein, semiconductor-magnetic hybrid nanocomposites, poly(vanillin-co-thiophene)/magnetic iron oxide (PVTO-Fe3O4), were successfully synthesized via single-step in situ chemical oxidative polymerization in the presence of different weight percentages of magnetic iron oxide nanoparticles Fe3O4 NPs (3, 6, and 9 wt%). Whereas the Fe3O4 NPs were prepared via an environmentally friendly, modified co-precipitation method, and their physicochemical characteristics were comprehensively analyzed using various analytical techniques. The adsorption behavior of the resulting samples towards murexide dye in aqueous solutions was investigated, along with their antibacterial efficacy against both gram-positive (Staphylococcus aureus and Bacillus) and gram-negative (Escherichia coli and Pseudomonas aeruginosa) bacteria. The adsorption study revealed that the nanocomposite containing 9 wt% Fe3O4 NPs achieved the highest removal efficiency for MX (approximately 87.41 %) and exhibited a maximum adsorption capacity of approximately 100.7 mg/g, surpassing many adsorbents reported in the literature. Optimization experiments identified the optimal conditions as 40 mg of adsorbent dose, 40 mL of MX solution (125 mg/L), pH 5, and 160 min contact time. The adsorption kinetics followed pseudo-second-order kinetics, and the adsorption isotherm fitted well with the Freundlich model. Moreover, the nanocomposite was efficiently recovered from the solution using an external magnet, highlighting its potential for practical applications. Antibacterial testing revealed significant antibacterial effectiveness of PVTO and its nanocomposites against both gram-positive and gram-negative bacteria, with a minimum inhibition zone of 20 mm.

Adsorptive removal of Fe and Cd from the textile wastewater using ternary bio-adsorbent: adsorption, desorption, adsorption isotherms and kinetic studies

Ternary bio-adsorbent was synthesized by using sisal fiber as a base with the integration of conductive polymer; polyaniline (PANI), supported with zero-valent iron nanoparticles by chemical activation with potassium hydroxide. The activation temperature impact on adsorption properties of Sisal fiber composite activated carbon was studied. The activation temperatures had a major effect on adsorption process as 100% removal efficiency was attained at 800 °C activated temperature. Scanning electron microscopy (SEM) was used for surface analysis of the adsorbent. Adsorption isotherms (Langmuir, Freundlich and Temkin) were examined and the negative values of 1/nF\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$1/n_{F}$$\\end{document} demonstrated that the adsorption data does not match with Freundlich model for chemisorption. The pseudo second order and Elovich kinetics correlation coefficients for the retention of Fe and Cd to solid-phase interface at SF-800/NP/PANI (C) offered a better correlation for the bio-adsorption of Fe and Cd than pseudo first order kinetic. However, the pseudo second order kinetic attained a surpassing interaction for the bio-adsorption of Fe (0.989) than Cd (0.966); while the Elovich kinetic attained a surpassing interaction for the bio-adsorption of Cd (0.975) than Fe (0.945). The recovery and recycling stability of the bio-adsorbent composites were studied.

Advanced nano modification of ecofriendly glauconite clay for high efficiency methylene blue dye adsorption

This research focuses on the utilization of nano glauconite clay as an environmentally friendly sorbent for the removal of cationic dyes, particularly Methylene Blue (MB), from polluted water. The glauconite clay was sourced from the El Gidida region of Egypt and subjected to grinding in a laboratory-type ball mill to ensure homogeneity and increase the active sites available for the adsorption process. The resulting ball milled nano clay (BMNC) was characterized using techniques such as X-ray fluorescence (XRF), Fourier transform infrared (FT-IR) spectroscopy, transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDS), and X-ray diffraction (XRD). The concentration of MB dye was monitored using UV–Vis spectroscopy to assess the adsorption capacity of BMNC under various conditions including pH, time, dose, and temperature. The optimal conditions for the adsorption process were determined to be a pH range of 7–8, a contact time of 60 min, and a dose of 200 ppm, resulting in an adsorption capacity of 128 mg/g. This process demonstrated both low cost and high speed. The adsorption mechanism of MB on the BMNC surface was evaluated through kinetics, adsorption isotherms, and thermodynamics. The experimental data indicated an endothermic, spontaneous, and thermodynamically favourable adsorption process, which was further supported by simulated modelling results using Forcite program. The in-silico data aligned well with the experimental findings. Additionally, the study assessed the interference of salts, metal ions, and other dyes on MB adsorption onto BMNC, showing promising results. These findings strongly support the effectiveness of our sorbent substrate under challenging conditions.

Adsorption of Congo red on magnetic cobalt-manganese ferrite nanoparticles: Adsorption kinetic, isotherm, thermodynamics, and electrochemistry.

Magnetic Co0.5Mn0.5Fe2O4 nanoparticles were successfully prepared via the combustion and calcination process, with an average particle diameter of 31.5 nm and a saturation magnetization of 25.25 emu·g-1, they were employed to adsorbe Congo red (CR) from wastewater, the Pseudo-second-order kinetic and Freundlich isotherm were consistent with the adsorption data, indicating that their adsorption was a multilayer chemisorption process, the thermodynamic investigation showed that the adsorption was a favored exothermic process. The ionic strength of Cl- in CR solution had no obvious effect on the adsorption efficiency of Co0.5Mn0.5Fe2O4 nanoparticles, and the maximum adsorbance was 58.3 mg·g-1 at pH 2, decreasing as the pH of the CR solutions increased from 2 to 12. The ion leaching experiment and XRD demonstrated that Co0.5Mn0.5Fe2O4 nanoparticles had excellent stability, and the relative removal rate was 93.85% of the first time after 7 cycles. Cyclic voltammetry and electrochemical impedance spectroscopy demonstrated that CR was adsorbed onto Co0.5Mn0.5Fe2O4 nanoparticles, and the electrical conductivity of Co0.5Mn0.5Fe2O4 nanoparticles decreased after adsorption of CR. Magnetic Co0.5Mn0.5Fe2O4 nanoparticles displayed a promising application in wastewater treatment.

Effect of modifications on structure, physicochemical properties and lead ions adsorption behavior of dietary fiber of Flammulina velutipes

The health effects of dietary fiber have been widely concerned, which are closely related to physicochemical properties. This study focused on soluble dietary fiber of Flammulina velutipes (FDF), evaluated the effects of modifications on structural characterization, the physicochemical properties and the heavy metal adsorption characteristics, and further clarified underlying mechanisms on Pb2+ adsorption behavior of FDFs. The results showed the modifications of extrusion and cellulase improved the yield of FDFs, increased the release of active groups and enhanced the adsorption ability in vitro. Besides, Pb2+ adsorption altered porous structure and led to the presence of carboxylate. It was a spontaneous endothermic reaction and can be fitted by the pseudo-second-order kinetic equation. The Freundlich equation was suitable to describe the adsorption isotherm. These results highlighted potential applications of the dietary fiber modification and laid the theoretical foundation for the modification processing of F. velutipes and protection from food-derived heavy metal toxicity.

Study on the variability of oxygen adsorption behavior in coal gangue based on pore size structure

To investigate the adsorption and migration behavior of oxygen in coal gangue with different pore sizes, this study characterizes the multiscale morphology of coal gangue pores and fractures using SEM NMR, and low-temperature N2 (77 K) adsorption methods. As well, the study simulates the adsorption and diffusion behavior of O2 within the pore structures of coal gangue based on GCMC and MD methods. The study examines the oxygen adsorption characteristics across different pore sizes and analyzes the mass transfer mechanisms during oxygen diffusion. Results indicate that the pores in coal gangue are predominantly micropores within the 1–10 nm range. As pore size increases, the absolute adsorption amount of oxygen increases while the isosteric heat of adsorption decreases. The isosteric heat of adsorption in coal gangue models with different pore sizes is less than 42 kJ/mol, indicating the physical adsorption of oxygen within the pores. Oxygen shows adsorption layering perpendicular to the coal gangue surface, with adsorption density distribution differences decreasing and adsorption capacity weakening as pore size increases. The O2 adsorption isotherms in coal gangue follow Langmuir adsorption principles, with oxygen saturation adsorption decreasing as absolute adsorption increases. The confinement effect of coal gangue on oxygen weakens as pore size increases, and the impact of increasing pore size on oxygen diffusion is stronger than adsorption. These findings are significant for understanding the microscopic adsorption and diffusion behavior of O2 in coal gangue pores and fractures and are crucial for accurately preventing and managing spontaneous combustion in coal gangue piles.

Competitive adsorption of oxytetracycline and sulfamethoxazole by nanosized activated carbon in aquatic environments: Experimental analysis and DFT calculations

Nanosized activated carbon (NAC) is an emerging carbonaceous nanomaterial for water treatment, while oxytetracycline (OTC) and sulfamethoxazole (SMX) coexisting in aquatic environments may undergo competitive adsorption to influence its removal efficiency. This study investigated the competitive adsorption of OTC and SMX onto NAC under different interaction sequence, pH, electrolyte, and water matrix conditions, using experimental analysis and density function theory (DFT) calculations. Adsorption kinetics show that increasing concentration of one antibiotic inhibited the adsorption of another. Faster equilibrium was attained in binary systems than single systems due to competitive adsorption, with pseudo-second-order model providing the best fit in both systems. Adsorption isotherms suggest that NAC exhibited stronger affinity towards OTC (395.26 mg/g) than SMX (232.02 mg/g), with Langmuir model showing satisfactory fitting in both single and binary systems. Sequential adsorption of [NAC + OTC] + SMX was more favored than binary adsorption, aligning with the optimum configuration of SMX--[NAC-OTC±] with binding energy of −57.25 kcal/mol from DFT calculations. Competitive adsorption was preferred within pH 3.2–5.6, where electrostatic attraction existed between NAC and cationic antibiotics. Salting-out, charge screening, and complexation effects from Na+ and Ca2+ influenced competitive adsorption. Optimal removal of OTC and SMX by NAC was achieved in wastewater effluent among four water matrices in both single and binary systems. Hydrogen bonding, π − π electron donor–acceptor interactions, electrostatic interactions, and hydrophobic interactions contributed to adsorption. Sequential change in functional groups of NAC followed − OH → C − H → C − O → C = C and C = C → C − O → C − H → − OH in single and binary systems, respectively. The findings provide valuable insights into the competitive adsorption mechanisms of antibiotics on NAC, highlighting its potential for remediating mixtures of antibiotics in complex aquatic environments.

Molecular Simulation of Cyclohexane in Nanoporous Materials: Adsorption of Conformers and Coadsorption with Water and Carbon Dioxide.

Molecular simulation is used to investigate the adsorption of an organic molecule and its different conformers into various nanoporous adsorbents. In more detail, we perform grand canonical Monte Carlo simulations to determine the adsorption isotherms for cyclohexane with its three conformers (chair, boat, and twisted boat) at three different temperatures into a molecular model of active carbons and two metal-organic frameworks (MOFs) (Cu-BTC and Al-Fum). By considering the adsorption of each conformer separately, we show that the adsorption isotherms are weakly dependent on the molecular conformation. When considering the concomitant adsorption of the three conformers under realistic conditions (to verify the population of each conformer in bulk mixtures), we show that the chair conformer is predominantly adsorbed in each material. However, such favorable adsorption mostly reflects the fact that this conformer has the largest population in the bulk mixture under the same thermodynamic conditions. On the contrary, with an increase in the cyclohexane gas pressure, the adsorption of boat and twisted boat conformers increases, while that of the chair conformer decreases as packing (entropy) effects become predominant during confinement. The adsorption of cyclohexane in the active carbon and MOF materials is also considered in the presence of water and CO2 atmospheres. In the case of the Al-fumarate material, the material is found to be strongly organophilic so that water and CO2 adsorption are negligible, and cyclohexane adsorption is not affected by competitive adsorption under any considered thermodynamic condition. On the contrary, for the active carbon and Cu-BTC material, competitive adsorption between cyclohexane and water or CO2 is observed even if cyclohexane adsorption remains preferred. While the different molecules coexist in the adsorbed phase at low pressures, increasing the cyclohexane pressure beyond 103 Pa promotes cyclohexane adsorption concomitantly with water and/or CO2 desorption.

Drimia maritima as a New Green Inhibitor for Al-Si Alloy, SAE Steel and Pure Al Samples in 0.5 M NaCl Solution: Polarization and Electrochemical Impedance Analyses

The corrosion inhibition effects of Drimia maritima (L.) Stearn sin. Urginea maritima (L.) Backer on three different materials, i.e., as-cast Al-7 wt.% Si alloy, SAE 1020 low carbon steel, and commercially pure Al samples, into a stagnant and naturally aerated 0.5 M NaCl solution are evaluated. For this purpose, both the potentiodynamic polarization curves and electrochemical impedance spectroscopy with an equivalent circuit are utilized. It is found that inhibition effect increases up to certain minor Drimia maritima content. Adsorption isotherms (e.g., Langmuir and Temkin) indicate that all three examined materials comprise physical adsorption mechanisms. Al-Si alloys attained inhibition efficiencies of about 96% at 25 °C with 1250 ppm of Drimia maritima and ~43% with 625 ppm at 45 °C. On the other hand, the cp. Al and SAE 1020 samples attain ~89% and 68% with 1250 ppm and 500 ppm at 25 °C, respectively. This clearly indicates that the dosage of Drimia maritima green inhibitor into NaCl solution possesses certain susceptibility for each distinctive material examined. Impedance parameters obtained by using CNLS (complex non-linear least squares simulations) are correlated and discussed.