Search Results (1,225)

Metal ions, including Mg(II), Ca(II), Sr(II), Co(II), Ni(II), Cu(II), Nd(III), Eu(III), and Tb(III), were investigated in binary systems alongside ampicillin at molar ratios of 1:1 and 1:2. These investigations were carried out in aqueous solutions, and the formation of complexes was verified through meticulous computational analysis. Detailed stability constants for the formed complexes and equilibrium constants for the involved reactions were meticulously determined. Furthermore, a comprehensive examination of the impact of ligand concentration on the configuration of the central metal atom’s coordination sphere was conducted. This investigation was complemented by spectroscopic measurements, which effectively confirmed the observed changes in the coordination sphere of the metal ions. Full article

The phase equilibria of the Si-C-Cu ternary system at 700 °C and 810 °C were experimentally investigated for the first time. Fifteen key alloys were prepared via powder metallurgy and analyzed using X-ray diffraction (XRD), scanning electron microscopy (SEM), and electron probe microanalysis (EPMA). Isothermal sections were constructed based on the identified equilibrium phases. At 700 °C, eight single-phase regions and six three-phase regions—(C)+(Cu)+hcp, (C)+hcp+γ-Cu₃₃Si₇, (C)+γ-Cu₃₃Si₇+SiC, γ-Cu₃₃Si₇+SiC+ε-Cu₁₅Si₄, SiC+ε-Cu₁₅Si₄+η-Cu₃Si(ht), and SiC+(Si)+η-Cu₃Si(ht)—were determined. At 810 °C, nine single-phase regions and seven three-phase regions were identified. The solubility of C and Si/Cu in the various phases was quantified and found to be significantly higher at 810 °C compared to 700 °C. Key differences include the presence of the bcc (β) and liquid phases at 810 °C. The results demonstrate that higher temperatures promote increased mutual solubility and reaction tendencies among Cu, C, and Si. Motivated by these findings, the influence of vacuum hot pressing parameters on SiC-fiber-reinforced Cu composites (SiC_f/Cu) was investigated. The optimal processing condition (1050 °C, 60 MPa, 90 min) yielded a high bending strength of 998.61 MPa, attributed to enhanced diffusion and interfacial bonding facilitated by the high-temperature phase equilibria. This work provides essential fundamental data for understanding interactions and guiding processing in SiC-reinforced Cu composites. Full article

The presence of ciprofloxacin antibiotic in water is a threat to humans and aquatic life since antibiotics are currently regarded as emerging contaminants of major concern. This work reported the use of Nexar^TM film, a sulfonated pentablock copolymer, to effectively remove ciprofloxacin antibiotic from water in a sustainable approach. The removal efficiency of Nexar film was evaluated in aqueous or salty (NaCl 0.5 M) ciprofloxacin solutions as a function of contact time and the initial ciprofloxacin concentration. In the investigated conditions, the polymeric film totally removed ciprofloxacin in MilliQ solution while its removal efficiency in salty solution was approximately 73%. This lower value is due to the presence of Na⁺ ions that compete with antibiotic molecules for adsorption on active surface sites of the polymeric film. No further release of adsorbed antibiotic molecules occurred. The kinetic studies, conducted for ciprofloxacin adsorption on Nexar film in both MilliQ and salty solutions, revealed that the overall sorption process is controlled by the rate of surface reaction between ciprofloxacin molecules and active sites on Nexar surface. Furthermore, at equilibrium conditions, the isotherm model that best fits experimental parameters was not linear. This indicates that the competition between the solute and the solvent for binding sites on the adsorbent should be considered to describe adsorption processes in both MilliQ and salty solutions. Full article

The complex system of high-entropy materials makes it challenging to reveal the specific function of each site for oxygen evolution reaction (OER). Here, with nickel foam (NF) as the substrate, FeCoNiCrMo/NF is designed to be prepared by metal–organic frameworks (MOF) as a precursor under an argon atmosphere. XRD analysis confirms that it retains a partial MOF crystal structure (characteristic peak at 2θ = 11.8°) with amorphous carbon (peaks at 22° and 48°). SEM-EDS mapping and XPS demonstrate uniform distribution of Fe, Co, Ni, Cr, and Mo with a molar ratio of 27:24:30:11:9. Electrochemical test results show that FeCoNiCrMo/NF has excellent OER characteristics compared with other reference prepared samples. FeCoNiCrMo/NF has an overpotential of 285 mV at 100 mA cm⁻² and performs continuously for 100 h without significant decline. The OER mechanism of FeCoNiCrMo/NF further reveal that Co and Ni are true active sites, and the dissolution of Cr and Mo promote the conversion of active sites into MOOH following the lattice oxygen mechanism (LOM). The precipitation–dissolution equilibrium of Fe also plays an important role in the OER process. The study of different reaction sites in complex systems points the way to designing efficient and robust catalysts. Full article

Numerical simulations enable us to couple multiphase flow and geochemical processes to evaluate how sequestration impacts brine chemistry and reservoir properties. This study investigates these impacts during CO₂ storage at the San Juan Basin CarbonSAFE (SJB) site. The hydrodynamic model was calibrated through history-matching, utilizing data from saltwater disposal wells to improve predictive accuracy. Core-scale simulations incorporating mineral interactions and equilibrium reactions validated the model against laboratory flow-through experiments. The calibrated geochemical model was subsequently upscaled into a field-scale 3D model of the SJB site to predict how mineral precipitation and dissolution affect reservoir properties. The results indicate that the majority of the injected CO₂ is trapped structurally, followed by residual trapping and dissolution trapping; mineral trapping was found to be negligible in this study. Although quartz and calcite precipitation occurred, the dissolution of feldspars, phyllosilicates, and clay minerals counteracted these effects, resulting in a minimal reduction in porosity—less than 0.1%. The concentration of the various ions in the brine is directly influenced by dissolution/precipitation trends. This study provides valuable insights into CO₂ sequestration’s effects on reservoir fluid dynamics, mineralogy, and rock properties in the San Juan Basin. It highlights the importance of reservoir simulation in assessing long-term CO₂ storage effectiveness, particularly focusing on geochemical interactions. Full article

Polysaccharides and phenols are commonly co-localized in various plant-derived foods, including highland barley (Hordeum vulgare L. var. nudum Hook. f.). The interactions between these compounds can influence multiple characteristics of food products, including their physicochemical properties and functional performance, such as bioavailability, stability, and digestibility, which may support promising application of the phenol and polysaccharide complex in health food industry. In this study, two complexes with potential existence in highland barley, such as β-glucan-ferulic acid (GF) and β-glucan-quercetin (GQ), were prepared using the equilibrium dialysis method in vitro. FTIR and SEM results showed that ferulic acid and quercetin formed complexes with β-glucan separately, with covalent and non-covalent bonds and a dense morphological structure. The pH value, reaction temperature, and concentration of phosphate buffer solution (PBS) were confirmed to have an impact on the formation and yield of the complex. Through the test of the response surface, it was found that the optimum conditions for GF and (GQ) preparations were a pH of 6.5 (6), a PBS buffer concentration of 0.08 mol/L (0.3 mol/L), and a temperature of 8 °C (20 °C). Through in vitro assays, GF and GQ were found to possess good antioxidant activity, with a greater scavenging effect of DPPH, ABTS, and hydroxyl radical than the individual phenolic acids and glucans, as well as their physical mixtures. Taking GF as an example, the DPPH radical scavenging capacity ranked as GF (71.74%) > ferulic acid (49.50%) > PGF (44.43%) > β-glucan (43.84%). Similar trends were observed for ABTS radical scavenging (GF: 54.56%; ferulic acid: 44.37%; PGF: 44.95%; β-glucan: 36.42%) and hydroxyl radical elimination (GF: 39.16%; ferulic acid: 33.06%; PGF: 35.51%; β-glucan: 35.47%). In conclusion, the convenient preparation method and excellent antioxidant effect of the phenol–polysaccharide complexes from highland barley provide new opportunities for industrial-scale production, development, and design of healthy food based on these complexes. Full article

To enhance the anti-overturning performance of poles and prevent tilting or collapse, a prefabricated foundation for distribution lines is developed. Field tests are conducted on five groups of foundations. Based on the test results, finite element analysis (FEA) is employed to investigate the influence of different factors—such as pole embedment depth, foundation locations, soil type, and soil parameters—on the anti-overturning performance of pole prefabricated foundations. The results indicate that under ultimate load conditions, the reaction force distribution at the base of the foundation approximates a triangular pattern, and the lateral earth pressure on the pole follows an approximately quadratic parabolic distribution along the depth. When the foundation size increases from 0.8 m to 0.9 m, the bearing capacity of the prefabricated foundation improves by 8%. Furthermore, when the load direction changes from 0° to 45°, the foundation’s bearing capacity increases by 14%. When the foundation is buried at a depth of 1.0 m, compared with the ground position, the ultimate overturning moment of the prefabricated foundation increases by 10%. Based on field test results, finite element simulation results, and limit equilibrium theory, a calculation method for the anti-overturning bearing capacity of prefabricated pole foundations is developed, which can provide a practical reference for the engineering design of distribution line poles and their prefabricated foundations. Full article

We present a thermodynamically consistent energetic variational model for active nematics driven by ATP hydrolysis. Extending the classical Toner–Tu framework, we introduce a chemo-mechanical coupling mechanism in which the self-advection and polarization dynamics are modulated by the ATP hydrolysis rate. The model is derived using an energetic variational approach that integrates both chemical free energy and mechanical energy into a unified energy dissipation law. The reaction rate equation explicitly incorporates mechanical feedback, revealing how active transport and alignment interactions influence chemical fluxes and vice versa. This formulation not only preserves consistency with non-equilibrium thermodynamics but also provides a transparent pathway for modeling energy transduction in active systems. We also present numerical simulations demonstrating the positive energy transduction under a specific choice of model parameters. The new modeling framework offers new insights into energy transduction and regulation mechanisms in biologically related active systems. Full article

The article describes a simple and scalable preparation of 2-monothiacalix[4]arene 7, the simplest representative of the mixed-bridged (CH₂ and S) calix[4]arenes. The synthesis is based on the condensation of linear building blocks (bisphenols), which are relatively readily available, and allows, depending on the conditions, the use of two alternative reaction routes that provide macrocycle 7 in high yield. The dynamic behavior of the basic macrocyclic skeleton was investigated using NMR spectroscopy at variable temperatures. High-temperature measurements showed that compound 7 undergoes a cone–cone equilibrium with activation free energy ΔG^# of the inversion process of 63 kJ·mol⁻¹. Interestingly, the same barrier for the oxidized sulfone derivative 14 shows a value of 60 kJ·mol⁻¹, indicating weakened hydrogen bonds at the lower rim of the calixarene. The same was also confirmed at low temperatures, when barriers to changing the direction of the cyclic hydrogen bond arrays (flip-flop mechanism) were determined (compare ΔG^# = 44 kJ·mol⁻¹ for 7 vs. ΔG^# = 40 kJ·mol⁻¹ for 14). Full article

In biological models exhibiting symmetric interactions within each compartmental group, threshold dynamics are typically governed by a key parameter known as the basic reproduction number $R_0$. The stability of an equilibrium often hinges on whether $R_0$ is greater than or less than one. However, general results for stability at the critical threshold—when $R_0$ equals one—remain scarce. In this paper, we establish two theorems to analyze the stability of both trivial and boundary equilibria under this threshold condition. Our results provide explicit expressions for the threshold parameters in terms of partial derivatives of the nonlinear reaction function, making them readily applicable to a wide range of biological systems. Full article

Esterification is a key transformation in the production of lubricants, pharmaceuticals, and fine chemicals. Conventional processes employing homogeneous acid catalysts suffer from limitations such as corrosive byproducts, energy-intensive separation, and poor catalyst reusability. This review provides a comprehensive overview of heterogeneous catalytic systems, including ion exchange resins, zeolites, metal oxides, mesoporous materials, and others, for improved ester synthesis. Recent advances in membrane-integrated reactors, such as pervaporation and nanofiltration, which enable continuous water removal, shifting equilibrium and increasing conversion under milder conditions, are reviewed. Dual-functional membranes that combine catalytic activity with selective separation further enhance process efficiency and reduce energy consumption. Enzymatic systems using immobilized lipases present additional opportunities for mild and selective reactions. Future directions emphasize the integration of pervaporation membranes, hybrid catalyst systems combining biocatalysts and metals, and real-time optimization through artificial intelligence. Modular plug-and-play reactor designs are identified as a promising approach to flexible, scalable, and sustainable esterification. Overall, the interaction of catalyst development, membrane technology, and digital process control offers a transformative platform for next-generation ester synthesis aligned with green chemistry and industrial scalability. Full article

Vacuum degassing (VD) is a critical refining step in electric arc furnace (EAF) steelmaking for producing clean steel with reduced nitrogen and hydrogen content. This study develops an Effective Equilibrium Reaction Zone (EERZ) model focused on denitrogenation (de-N) by simulating interfacial reactions at the bubble–steel interface (Z1). The model incorporates key process parameters such as argon flow rate, vacuum pressure, and initial nitrogen and sulfur concentrations. A robust empirical correlation was established between de-N efficiency and the mass of Z1, reducing prediction time from a day to under a minute. Additionally, the model was further improved by incorporating a dynamic surface exposure zone (Z_eye) to account for transient ladle eye effects on nitrogen removal under deep vacuum (<10 torr), validated using synchronized plant trials and Python-based video analysis. The integrated approach—combining thermodynamic-kinetic modeling, plant validation, and image-based diagnostics—provides a robust framework for optimizing VD control and enhancing nitrogen removal control in EAF-based steelmaking. Full article

The treatment of contaminants from road infrastructure poses significant challenges due to their variable composition and the high concentrations of chloride ions, heavy metals, and oil-derived substances. Traditional methods for protecting groundwater environments are often insufficient. A promising alternative is permeable reactive barrier (PRB) technology, which utilizes recycled materials and construction waste as reactive components within the treatment zone of the ground. This paper delves into the potential of employing a composite (MIX) consisting of modified construction aggregate (as recycled material) and activated carbon (example of reactive material) to address environmental contamination from a mixture of heavy metals and chloride. The research involved chemical modifications of the road aggregate, activated carbon, and their composite, followed by laboratory tests in glass reactors and non-flow batch tests to evaluate the kinetics and chemical equilibrium of the reactions. The adsorption process was stable and conformed to the pseudo-second-order kinetics and Langmuir, Toth, and Redlich–Peterson isotherm models. Studies using MIX from a heavy metal model solution showed that monolayer adsorption was a key mechanism for removing heavy metals, with strong fits to the Langmuir (R² > 0.80) and Freundlich models, and optimal efficiencies for Cd and Ni (R² > 0.90). The best fit, at Cd, Cu, Ni = 0.96, however, was with the Redlich–Peterson isotherm, indicating a mix of physical and chemical adsorption on heterogeneous surfaces. The Toth model was significant for all analytes, fitting Cl and Cd well and Pb and Zn moderately. The modifications made to the composite significantly enhanced its effectiveness in removing the contaminant mixture. The test results demonstrated an average reduction of chloride by 85%, along with substantial removals of heavy metals: lead (Pb) by 90%, cadmium (Cd) by 86%, nickel (Ni) by 85%, copper (Cu) by 81%, and zinc (Zn) by 79%. Further research should focus on the removal of other contaminants and the optimization of magnesium oxide (MgO) dosage. Full article

Background/Objectives: Polycystic ovary syndrome (PCOS) is a multifactorial disorder influenced by both environmental and genetic factors. The aim of this study was to evaluate associations between selected polymorphisms (CYP19, INSR, FTO, MC4R) and the clinical manifestations of PCOS in a Polish female population. Methods: A total of 50 women (25 with PCOS and 25 healthy controls) were included. Genetic variants were identified using Polymerase Chain Reaction (PCR)-based methods. The frequencies of genotypes and alleles were compared between groups. Clinical symptoms such as irregular menstruation, hirsutism, acne, androgenetic alopecia, and overweight were assessed in relation to genotype. Results: No significant differences were found in genotype distributions for CYP19, FTO, INSR, or MC4R between PCOS and control groups. The MC4R polymorphisms showed deviations from Hardy–Weinberg equilibrium, possibly reflecting population-specific effects. Conclusions: Although most analyzed variants were not directly associated with PCOS in this cohort, the observed link between INSR rs1799817 and acne suggests a role in androgen-related symptoms. These findings contribute new insights to the genetic background of PCOS in Polish women and support the need for further studies combining genetic and phenotypic data in diverse populations. Full article

A Cournot triopoly is a type of oligopoly market involving three firms that produce and sell homogeneous or similar products without cooperating with one another. In Cournot models, firms’ decisions about production levels play a crucial role in determining overall market output. Compared to duopoly models, oligopolies with more than two firms have received relatively less attention in the literature. Nevertheless, triopoly models are more reflective of real-world market conditions, even though analyzing their dynamics remains a complex challenge. A reaction–diffusion system of PDEs generalizing a nonlinear triopoly model describing a master–slave Cournot game is introduced. The effect of diffusion on the stability of Nash equilibrium is investigated. Self-diffusion alone cannot induce Turing pattern formation. In fact, linear stability analysis shows that cross-diffusion is the key mechanism for the formation of spatial patterns. The conditions for the onset of cross-diffusion-driven instability are obtained via linear stability analysis, and the formation of several Turing patterns is investigated through numerical simulations. Full article