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  • Open access
  • 13 Reads
Quantum Mechanical Insights into the Extraction of Quercetin and Caffeic Acid Using Choline Chloride–Glycerol Deep Eutectic Solvent

Quercetin (QUE) and caffeic acid (CAF) are bioactive compounds with proven antioxidant, anti-inflammatory, and anticancer properties. The development of efficient and eco-friendly extraction techniques for these compounds is essential for advancing sustainable pharmaceutical and nutraceutical applications. In this study, a choline chloride–glycerol (CLC–GLY) deep eutectic solvent (DES) was explored as a green alternative to conventional solvents such as ethanol (ETOH) for extracting QUE and CAF. A quantum mechanical approach was employed to investigate the molecular-level interactions between the DES and the target compounds and to compare their extraction potential with that of ethanol. All calculations were carried out using the wB97X-D functional, which accounts for dispersion interactions, starting from PM3-optimized geometries. A dual basis set (6-31G(d)/3-21G*) was applied in the gas phase. The results revealed that CLC–GLY exhibits a lower HOMO–LUMO energy gap (11.19 eV) compared to ethanol (14.06 eV), indicating that CLC–GLY is less electronically stable but more chemically reactive. More importantly, the DES demonstrated stronger binding interactions with caffeic acid (–1.12 eV) and quercetin (–0.96 eV) than ethanol, which showed significantly weaker binding energies. These enhanced interactions suggest that the CLC–GLY solvent has greater extraction potential for both QUE and CAF due to its higher chemical reactivity and stronger affinity toward the target molecules. Overall, this study supports the application of DESs, particularly choline chloride–glycerol, as promising green solvents for the extraction of bioactive phytochemicals, offering a more sustainable and effective alternative to conventional solvents in pharmaceutical development.

  • Open access
  • 27 Reads
Ethical implications of using artificial intelligence and gamification to improve teaching in English courses: a case study in Mexican education
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Artificial intelligence (AI) has revolutionized the world, generating new perspectives in industry and educational institutions. In English language learning, ChatGPt (a generative pre-trained transformer) has become an extremely useful and easy-to-implement tool in the classroom, revolutionizing conventional teaching methods. Using ChatGPt and gamification for teaching English offers tremendous versatility for interacting with students, generating curiosity, motivating exploration, and encouraging the development of new ideas. However, ChatGPt has been reported to have several problems, including fake references, a high risk of plagiarism, limited analytical capabilities, and putting user privacy at risk. Therefore, the aim of this work is to develop an innovative teaching sequence using ChatGPT and gamification, which promotes students' critical and analytical thinking to improve the English language learning process. This work focuses on the impact of the recent national English language teaching program in Mexican public primary schools, called the “Programa Nacional de Inglés en Educación Básica” (PNIEB). This program, promoted by the Ministry of Public Education, is part of the national curriculum. Among the main results of this work, it is worth highlighting that ChatGPt is recommended only as an assistant for certain course activities, so in the early stages of its use, it is recommended to combine it with the gamification stream. The gamification stream combined with ChatGPt resulted in increased motivation and active participation, the development of language skills, and an active and participatory approach to the learning process.

  • Open access
  • 13 Reads
Image-Based Quantification of Aggregate Segregation and Orientation in Hardened Concrete

The segregation and orientation of coarse aggregates significantly influence the mechanical behaviour and durability of cement concrete. This study investigates these characteristics using digital image analysis techniques through ImageJ and MATLAB software. Concrete samples were prepared following ASTM C33-01 standards, using two aggregate sizes (1½” and 1”), and produced under both controlled (laboratory) and uncontrolled (field-simulated) conditions to examine the effects of boundary confinement on aggregate distribution. Additionally, the influence of vertical reinforcement (simulated using three #4 steel bars) on aggregate behaviour was also assessed. Concrete cylinders and slabs were cast, and core samples were extracted and sectioned at bottom, middle, and top levels. Surface images were acquired using a flatbed scanner, yielding 48 high-resolution digital cross-sections. ImageJ macros and MATLAB algorithms were employed to process and quantify aggregate segregation and orientation. Results indicate that image-based analysis provides a reliable and effective method for assessing aggregate distribution in hardened concrete. Findings reveal that segregation varies significantly with casting conditions and height within the specimens. Uncontrolled samples exhibited greater peripheral segregation compared to centrally confined ones. Reinforced samples also showed altered distribution patterns due to the presence of steel bars. These insights contribute to a better understanding of mix performance and can guide improvements in construction quality control and concrete durability.

  • Open access
  • 10 Reads
Investigation of Anisotropic Thermal Conductivity in Sb-Doped ZnO Thin Films Using Infrared Radiometry and Thermoreflectance Techniques along with First-Principles Calculation
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Antimony (Sb) doped ZnO thin films are investigated to elucidate their anisotropic heat‑transport properties for advanced thermal management and thermoelectric applications. Films with Sb concentrations from 0 to 0.4 at.% were deposited by pulsed‑laser deposition onto sapphire substrates to ensure high crystalline quality, and characterized by X‑ray diffraction and atomic force microscopy to confirm phase purity, uniform dopant distribution, and surface morphology. We employ complementary infrared radiometry and frequency‑domain thermoreflectance to measure cross‑plane and in‑plane thermal conductivities at room temperature, with repeat measurements across a 300–500 K range to evaluate temperature dependence. Both conductivity components decrease monotonically with increasing Sb content reaching up to 40 % reduction at 0.4 at.% Sb consistent with enhanced phonon scattering induced by mass‑defect and strain‑field perturbations. All doped samples exhibit pronounced thermal anisotropy: in‑plane conductivities exceed cross‑plane values by 30–60 %, with measurement uncertainties below ±5 %. Complementary density functional theory calculations using Quantum ESPRESSO reveal that Sb‑induced lattice distortions and local strain fields modify phonon dispersion relations and increase scattering rates, corroborating experimental observations. Figure 1 illustrates the evolution of both conductivity components with doping concentration and underscores the persistent anisotropic behavior. These high‑precision, multi‑technique measurements deliver unprecedented insight into phonon‑mediated heat conduction in doped semiconducting oxides, establish critical benchmarks for the rational design of high‑performance thermal barrier coatings, and inform optimization strategies for next‑generation thermoelectric modules and integrated thermal management systems

Figure 1. Variation of in‑plane and cross‑plane thermal conductivities in Sb‑doped ZnO thin films with increasing Sb content (0–0.4 at. %), highlighting anisotropic heat transport.

  • Open access
  • 9 Reads
Advanced Carbon-Based Composite Foams for Enhanced Dehumidification: A Novel Materials Approach

Dehumidification is vital for air quality, but current technologies are energy inefficient. This research addresses the need for advanced materials like novel carbon-based foams synthesized from glucose under autoclaving, incorporating calcium chloride. The as-obtained foams were characterized using TG, SEM, and FTIR spectroscopy to confirm their promising morph-structural properties for dehumidification. In TG curves, mass loss occurs in two main stages. The first loss is primarily attributed to CaCl₂ x XH₂O decomposition. The second mass loss is caused by the oxidation of the glucose-derived carbon structure. The exothermic peaks observed at temperatures over 270°C indicate a minimum of four partially superimposed sub-stages. The CaCl₂ content in the analyzed samples was calculated to be 45 - 60%. Humidity test experiments were conducted at ambient temperature for water vapor absorption using a concentrated calcium chloride solution to regulate the partial pressure of water vapor in the gaseous mixture. The absorption capacity is greater than 98% in 2 hours with an air flow of 300 cm³/min. Liquid formed by absorption wets the cellular walls of the foam, increasing the geometric surface area of the liquid-gas interface, which contributes to an increase in the water vapor absorption rate. This work presents a cost-effective synthesis for these novel carbon-based foams, establishing their potential for enhanced dehumidification. This work was supported by a grant of the Ministry of Research, Innovation, and Digitization, CCCDI-UEFISCDI, project number PN-IV-P8-8.3-PM-RO-BE-2024-0004 within PNCDI IV.

  • Open access
  • 9 Reads
Thermal and Electrical Conductivity of Modified Asphalt Mixes Reinforced with Waste Tyre Metal Fiber and Graphite
, ,

Asphalt is a vital material in road construction due to its durability and flexibility. However, conventional asphalt mixtures often face performance challenges, such as cracking, rutting, and thermal deformation under heavy traffic loads and temperature fluctuations. This study aims to enhance the thermal and electrical conductivity of asphalt mixtures by incorporating Waste Tire Metal Fiber (WTMF) and Graphite, thereby improving overall performance and pavement longevity. The study begins with the evaluation of volumetric properties and Optimum Bitumen Content (OBC) of the control mix, which was determined to be 4.9%, in compliance with Jabatan Kerja Raya (JKR) specifications. Modified asphalt samples with 0.2%, 0.5%, and 1.0% WTMF and 1.0%, 3.0%, and 5.0% graphite were prepared and tested for Marshall stability, flow, volumetric properties, electrical resistivity, and thermal conductivity. Results showed that air voids (AV) increased with higher WTMF content, while voids filled with bitumen (VFB) decreased. Stability values decreased beyond 0.5% WTMF, while graphite-modified samples improved stability up to 3.0% graphite. For conductivity properties, electrical resistivity decreased by 92% (1.0% WTMF) and 72% (5.0% graphite), while thermal conductivity improved by 56% and 48%, respectively. The optimal composition of 0.5% WTMF and 3.0% graphite achieved the best balance between conductivity enhancement and mechanical performance, paving the way for resilient, sustainable asphalt pavement solutions. Future work will focus on enhancing fiber distribution and further optimizing bitumen content to maximize long-term performance.

  • Open access
  • 10 Reads
Electrospun Indium-doped Nanofibers Based on Gallium Oxide: Fabrication and Characterization

Gallium oxide-based nanofibers (NFs) have gained increasing attention due to their unique combination of physical, optical, and chemical properties. These features make Ga₂O₃ NFs promising materials for UV photodetectors, gas sensors, and optoelectronic devices. However, the effects of dopants on the properties of Ga₂O₃ NFs remain insufficiently studied. This work focuses on the synthesis of undoped and indium-doped Ga₂O₃ nanofibers by electrospinning and the investigation of their structural, morphological, and optical properties.

Polyvinylpyrrolidone was used as a polymer matrix. Gallium nitrate Ga(NO₃)₃·8H₂O (99.9%) and indium nitrate In(NO₃)₃·4½H₂O (99.99%) served as metal precursors. The Ga precursor concentration was 2 wt.%, while indium was introduced at 5 and 10 wt.% relative to gallium. A 1:1 mixture of distilled water and ethanol was used as a solvent.

Electrospinning was carried out under 25 kV, with a feed rate of 1.8 mL/h, at 25 ± 1 °C and 30 ± 1% RH for 40 minutes. The as-spun fibers were dried for 15 minutes in a chamber and then for 48 hours at room temperature. Thermal annealing was performed at 900 °C for 4 hours (heating rate: 5 °C/min) with natural cooling.

Morphological analysis was conducted using SEM and EDS. The optical bandgap was determined by the Tauc-plot method. Indium doping at 10 wt.% led to a 0.35 eV reduction in bandgap, in good agreement with theoretical predictions.

This research was funded by the Ministry of Science and Higher Education of the Russian Federation (project No. FSER-2025-0005).

  • Open access
  • 5 Reads
Visible Light-Induced Photocatalytic Degradation of Fast Green FCF and Orange II dye by Yb₂O₃ Nanoparticles

Introduction: The growing environmental issues concerning synthetic dyes such as Fast Green FCF and Orange II Sodium Salt have motivated the search for effective photocatalytic materials for their destruction. Rare-earth metal oxides, particularly Ytterbium Oxide (Yb₂O₃), are gaining attention for their good electrical characteristics, thermal stability, and ability to reduce electron–hole recombination. This study produced and tested Yb₂O₃ nanoparticles for their photocatalytic performance under visible light irradiation. The spectrophotometric investigation showed significant degradation efficiencies, indicating Yb₂O₃ as a suitable nanocatalyst for dye remediation applications.

Methods: Yb₂O₃ nanoparticles were synthesized via co-precipitation and evaluated for photocatalytic activity in degrading synthetic dyes under visible light. UV-Vis spectroscopy, FTIR, XRD, and SEM-EDX were employed to confirm the structural, optical, and morphological properties of the generated Yb₂O₃ sample. The photocatalytic activity was investigated using two commonly used azo dyes, Fast Green FCF and Orange II Sodium Salt.

Results: The spectrophotometric evaluation of dye degradation revealed that the generated material has high photocatalytic efficacy. Yb₂O₃ nanoparticles degraded Fast Green FCF and Orange II Sodium Salt by 85% and 83%, respectively, after 105 minutes of visible light exposure.

Conclusion: This study emphasizes the efficiency of Yb₂O₃ nanoparticles as a visible light-responsive and stable photocatalyst for the degradation of persistent synthetic dyes. The findings highlight the potential of rare-earth-based nanomaterials in enhancing sustainable and eco-friendly wastewater treatment technologies, hence contributing to continuing environmental remediation efforts.

  • Open access
  • 6 Reads
Determination of the Diffusion Coefficient of Butylparaben and Bisphenol-A via UV-Vis Spectrometer
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Bisphenol A (BPA) and Butylparaben (BP) are recognized as emerging contaminants due to their extensive use in plastics and personal care products, posing significant risks to ecosystems and human health. Understanding their transport behavior is vital for predicting environmental fate and designing mitigation measures. This study quantifies the diffusion coefficients of BPA and BP under infinite dilution conditions to simulate realistic environmental scenarios. Laboratory experiments employed a UV-Visible spectrophotometer to monitor concentration changes over time at four initial BP concentrations (0.0005–0.0025 M) and at temperatures between 294.85 K and 304.15 K. Experimental data show that BP concentrations at lower initial values (0.0005 M and 0.00075 M) remained constant, indicating minimal diffusion. Theoretical estimations using the Stokes–Einstein equation yielded diffusion coefficients at 299.38 K of 1.51 × 10⁻¹³ m²/s for BP and 8.47 × 10⁻¹⁴ m²/s for BPA. The Wilke–Chang equation estimated higher values: 1.21 × 10⁻¹⁰ m²/s for BP and 1.18 × 10⁻¹⁰ m²/s for BPA at the same temperature. Results confirm that temperature increases enhance diffusion, while molecular size differences cause BP to diffuse faster than BPA. The robust experimental dataset produced here supports the refinement of predictive models for contaminant mobility. These insights are critical for risk assessment and for developing targeted strategies to minimize the persistence and spread of endocrine-disrupting chemicals in aquatic and terrestrial systems.

  • Open access
  • 10 Reads
Numerical Simulation of Water Table Dynamics for Construction Planning in a Coastal Urban Area of Mazatlán, Mexico
, ,

Construction planning in coastal urban areas requires a detailed understanding of water table dynamics, particularly when excavation is projected below the phreatic surface. This study presents the simulation of six critical scenarios using independent numerical models developed with MODFLOW 6 and the ModelMuse interface. These scenarios correspond to six dates between November 2023 and April 2024, selected for exhibiting astronomical tide events with maximum and minimum levels occurring within a 24-hour window—conditions considered critical for excavation and dewatering processes.

Each model was calibrated using three piezometric observations per day (09:00, 12:00, and 15:00 hours), resulting in a total of 18 field records. The comparison between simulated and observed values produced low error metrics: root mean square errors (RMSE) ranged from 0.014 to 0.087 meters and mean absolute errors (MAE) ranged from 0.012 to 0.075 meters. While these differences are small—in the order of centimeters—they are consistent with the short evaluation period and the low day-to-day variability observed during calibration. However, during the full six-month study period, recorded groundwater levels ranged from –0.10 to 0.53 meters above sea level. Understanding the dynamics of the water table across this range is essential for anticipating construction challenges and designing appropriate mitigation strategies.

Taking the 18 observations as representative, the overall model performance yielded an RMSE of 0.056 m and an MAE of 0.049 m, supporting the use of numerical simulation as a reliable planning tool for construction projects below the water table in coastal environments. Moreover, the integration of numerical modeling in early project stages promotes more sustainable construction practices by reducing environmental impacts and enabling better-informed decisions.

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