jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Victor Mateus Juchem Salerno | Gabriela de Carvalho Meirelles | Henrique Martins Tavares | Victor Hugo Silva Rodrigues | Eduardo Cassel | Gilsane Lino von Poser | Rubem Mário Figueiró Vargas
Source: Processes (article, 2025-07-24)
Field: Chemistry — Spectroscopy

Ultrasound-Assisted Extraction Processes of Benzopyrans from Hypericum polyanthemum: COSMO-RS Prediction and Mass Transfer Modeling Efficient and sustainable extraction of bioactive benzopyrans from Hypericum polyanthemum Klotzsch ex Reichardt (Hypericaceae) remains underexplored, despite their potential applications. The current study aimed to optimize this process by integrating computational simulation and experimental extraction with suitable solvents. The COSMO-RS model was employed to screen deep eutectic solvents (DESs), indicating lactic acid/glycine/water 3:1:3 (DES 1) as a highly promising candidate based on activity coefficients at infinite dilution for target benzopyrans (HP1, HP2, HP3). Ultrasound-assisted extraction (UAE) was then conducted using the proposed DES as well as hexane, and the extracts were analyzed via high-performance liquid chromatography (HPLC) and spectrophotometry for total phenolic content (TPC). The results for DES 1 showed yields for benzopyrans HP1 (1.43 ± 0.09 mg/g plant) and HP2 (0.55 ± 0.04 mg/g plant) close to those obtained in the hexane extract (1.65 and 0.78 mg/g plant, respectively), corroborating the use of COSMO-RS for solvent screening. Kinetic analysis using an adapted Crank diffusion model successfully described the mass transfer process for DES 1 (R2 &gt; 0.98, mean average percent error &lt; 9%), indicating diffusion control and allowing estimation of effective diffusion coefficients. This work confirms COSMO-RS as a valuable tool for solvent selection and demonstrates that UAE with the identified DES provides an efficient, greener approach for extracting valuable benzopyrans, offering a foundation for further process optimization. Benzopyrans ; Mass transfer ; Extraction (chemistry) ; Computer science ; Chemistry ; Chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Natural Compound Pharmacology Studies ; Biochemical Analysis and Sensing Techniques
Authors: Philipp Hammer | Oleg E. Peil | Ahmad Azizpour | Liese Vandewalle | Kim Verbeken | Tom Depover | Vsevolod I. Razumovskiy
Source: Research Square (preprint, 2025-10-09)
Field: Materials Science — Materials Chemistry

The Fingerprint method for analysis of thermal desorption spectra Deconvolution ; Spectral line ; Thermal desorption ; Gaussian ; Analytical Chemistry (journal) ; Sensitivity (control systems) ; Energy (signal processing) ; Thermal Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure ; Thermography and Photoacoustic Techniques
Authors: E. Mahesh | D. Prasada Rao | Leela Gopal | Beena Sunilkumar | Smeer Durani
Source: Journal of Radioanalytical and Nuclear Chemistry (article, 2025-09-02)
Field: Chemistry — Inorganic Chemistry

Removal of uranium from water at natural pH: characterization and utilization of modified banana peel carbon This study presents a cost-effective and sustainable approach for the removal of uranium from aqueous solutions at natural pH using a bio-waste-derived adsorbent. Banana peel carbon was modified with aluminum and potassium hydroxide to synthesize a novel adsorbent, aluminum and potassium hydroxide-coated carbon (APHC). Comprehensive characterization of the adsorbent was conducted using Brunauer–Emmett–Teller surface area analysis, scanning electron microscopy, energy-dispersive X-ray fluorescence, Fourier transform infrared spectroscopy, and wet chemical analysis. Batch adsorption experiments were performed to investigate the effects of key operational parameters, including solution pH, initial uranium concentration, adsorbent dosage, contact time, temperature, and sample volume. The adsorption process followed a pseudo-second-order kinetic model and conformed to both Langmuir and Freundlich isotherms, with a maximum adsorption capacity of 10 mg/g, indicating favorable multilayer adsorption behavior. Intra particle diffusion analysis revealed a multi-step adsorption mechanism. Application of APHC to real groundwater samples demonstrated uranium removal efficiencies exceeding 99%, without causing significant changes in water chemistry. These findings underscore the potential of APHC as a low-cost, environmentally friendly adsorbent for efficient uranium remediation in water treatment applications. Uranium ; Characterization (materials science) ; Banana peel ; Natural uranium ; Chemistry ; Carbon fibers ; Natural (archaeology) ; Radiochemistry ; Nuclear chemistry ; Materials science ; Geology ; Metallurgy ; Nanotechnology ; Food science Radioactive element chemistry and processing ; Radioactivity and Radon Measurements ; Geochemistry and Geologic Mapping
Authors: Pavlinka Kokoškarova | Milkica Janeva
Source: Macedonian Journal of Chemistry and Chemical Engineering (article, 2025-12-03)
Field: Chemistry — Electrochemistry

Simulation-based strategy to distinguish between EC (reversible) and EC (dimerization) mechanisms in square-wave voltammetry Square-wave voltammetry (SWV) is a highly sensitive and widely utilized electrochemical technique suitable of probing the kinetics of various electrochemical electrode processes coupled with different chemical reactions. However, its application to electrode mechanisms involving subsequent chemical steps is somewhat limited, particularly in scenarios such as those discussed in recent work [1]. Among the electrochemical mechanisms coupled with chemical reactions, the EC-type pathways, where an electron transfer step is followed by a reversible chemical transformation, remains fundamental for elucidating interfacial reaction dynamics. A significant variant of this mechanism is the EC(dimerization) model. This mechanism features a reversible bimolecular chemical step in which two oxidized species (2Ox ⇌ Ox–Ox) get in reversible dimerization, while introducing second-order kinetics into the entire electrode reaction. Although mechanistically distinct, these two pathways often yield similar voltammetric signatures, making them difficult to distinguish under certain experimental conditions. This challenge is further complicated by the fact that frequency modulation, a commonly used diagnostic tool in SWV, simultaneously influences both the electron transfer kinetics and the chemical reaction rate, thus diminishing its discriminatory power. In this work, we examine the key voltammetric features of both mechanisms under SWV conditions and propose theoretical strategies to differentiate them. Emphasis is placed on the use of numerical simulations as a robust and reliable approach for resolving mechanistic ambiguity. Electrochemistry ; Electron transfer ; Electrode ; Cyclic voltammetry ; Kinetics ; Voltammetry ; Reaction mechanism ; Chemical reaction ; Yield (engineering) Electrochemical Analysis and Applications ; Conducting polymers and applications ; Electrocatalysts for Energy Conversion
Authors: Ahmad Alsuwaidi | Sasha Yang | Alfred Bekoe Appiagyei | John Nikko V. Salvilla | Nauman Ahmad | Haitao Song | Qianqian Liu | Fei Ren | Zhenyu Chen | Shibo Kuang | Lian Zhang
Source: Processes (article, 2025-05-30)
Field: Materials Science — Materials Chemistry

Integrated CFD and Experimental Analysis of Coke Oxidation in FCC Catalyst Regeneration Under O2/N2 and O2/CO2 This study investigated the combustion profiles and oxidation mechanisms of coke on spent FCC catalysts from two Sinopec refineries and compared the effects of O2/N2 and O2/CO2 atmospheres. Using the Coats–Redfern method combined with nonlinear regression, the kinetics of coke oxidation were analyzed for the activation energies derived from the modified D3 and F2 models. Both these models yielded results that agreed with the previous reports. Selection of the suitable kinetic model was significantly influenced by specific properties of the coke on spent FCC catalysts. Furthermore, a computational model revealed that on an industrial scale, external mass transfer predominated the intrinsic kinetics; the differences observed in the O2/N2 and O2/CO2 environments were primarily due to variations in oxygen diffusion. These findings highlight the potential of optimizing FCC catalyst regeneration processes through alternative oxidation environments and the use of catalytic additives. Coke ; Computational fluid dynamics ; Catalysis ; Regeneration (biology) ; Chemical engineering ; Waste management ; Materials science ; Metallurgy ; Process engineering ; Engineering ; Chemistry ; Organic chemistry ; Aerospace engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: O.A. Abdel Moamen | Aisha Abdul Mohammed | H. A. Ibrahim | A. M. El‐Kamash
Source: Geoenvironmental Disasters (article, 2025-09-17)
Field: Chemistry — Physical and Theoretical Chemistry

Simulation of Bentonite as a Liner Material in a Waste Disposal Facility: Fractal Kinetic and Statistical Physics Approaches Abstract Background The safe disposal of radioactive waste requires meticulously engineered containment systems to prevent the release of hazardous radionuclides into the environment and protect human populations. A key component of these systems is the liner, particularly in multilayer configurations designed to enhance containment efficiency. Clay liners, especially those incorporating bentonite, serve as critical barriers by immobilizing contaminants and restricting leachate migration. This study evaluates the suitability of bentonite as a barrier liner material for the sequestration of cesium (Cs) and cobalt (Co) radionuclides through a comprehensive analysis integrating experimental sorption studies, kinetic modeling, and statistical physics approaches. Results Batch sorption experiments were performed to quantify Cs and Co uptake by bentonite under varying conditions of pH, temperature, and initial ion concentration. Fractal kinetic models were employed to describe time-dependent sorption behavior, emphasizing the role of fractal-like surface properties of bentonite’s on sorption kinetics. The experimental saturation capacities for Cs were determined to be 8.01, 8.35, and 8.98 mmol/kg, while those for Co were 8.86, 9.27, and 9.61 mmol/kg at 298, 313, and 333 K, respectively. Statistical physics modeling provided insights into the equilibrium sorption mechanisms, revealing multi-molecular sorption characterized by a steric parameter n &gt; 1 in the best-fitted monolayer model with two energy sites (R 2 &gt; 0.996). This suggests that Cs + and Co 2+ ions adopt a vertical orientation at two distinct active sites, with their interactions primarily governed by van der Waals forces, hydrogen bonding, and electrostatic attractions. The robustness of bentonite for radionuclide sorption was further validated by fractal-like pseudo-second-order kinetic modeling (R 2 &gt; 0.96), confirming the presence of energetic heterogeneity. Additionally, hydrodynamic dispersion coefficients were estimated using the Brigham model, offering valuable insights into solute transport dynamics. A preliminary assessment of radionuclide migration through the bentonite liner was conducted via analytical modeling, wherein the Ogata and Banks solution, coupled with nonlinear fitting analysis, reliably predicted ion transport trends. Conclusion These findings collectively reinforce the feasibility of bentonite as an effective liner material for radioactive waste containment, demonstrating its high sorption capacity and transport-limiting characteristics essential for long-term environmental protection. Sorption ; Bentonite ; Radioactive waste ; Waste disposal ; Leachate ; Kinetic energy ; Hazardous waste ; Fractal dimension ; Hanford Site Electrostatics and Colloid Interactions ; Groundwater flow and contamination studies ; Soil and Unsaturated Flow
Authors: Wenpeng Li | Shuxin Bi | Chong Zhang | Zhiyi Gao | Zhou Yang | Yingjian Liu | Weijia Zhao | Jinghui Gao | Lisheng Zhong
Source: High Voltage (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

The Extra‐Low Frequency Dielectric Analysis Method for Evaluating Byproducts of Cross‐Linked Polyethylene Cable Insulation Materials ABSTRACT Cross‐linking byproducts in the cross‐linked polyethylene (XLPE) cable insulation material significantly affect the insulation properties of XLPE, and the non‐destructive detection method for cross‐linking byproducts during cable degassing process still faces great challenges. This work develops an extra‐low frequency (ELF) dielectric analysis method based on time‐dependent polarisation current for non‐destructive detection of byproducts in XLPE. The effects of single byproduct of acetophenone and cumyl alcohol on the ELF dielectric properties of XLPE are studied separately. The ELF associated static permittivity and the dielectric loss of XLPE rise as the content of the single byproduct increases, and the α relaxation (10 −4 –10 −3 Hz) and β relaxation (10 −3 –10 −2 Hz) of XLPE are observed. Ionisation of acetophenone occurs above electric field strength of 20 kV, whereas ionisation tends to saturate above 50 kV. The optimal field strength for ELF dielectric testing of XLPE is determined to be 20–50 kV. Furthermore, the degassing factor is proposed to accurately determine the removal of byproducts. Based on these, the non‐destructive detection of degassing of XLPE cable is achieved. The proposed ELF dielectric analysis method enables the non‐destructive detection of byproducts in cables, opening a new avenue for cable degassing effect evaluation. Polyethylene ; Dielectric ; Permittivity ; Dielectric loss ; Cross-linked polyethylene ; Relaxation (psychology) ; Dielectric strength ; Dielectric withstand test High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Dielectric materials and actuators
Authors: Sarah Mohammed Hailan | Neethu Ninan | Trong Quan Luu | Agnieszka Mierczyńska-Vasilev | Sneha Bhagyaraj | Anton Popelka | Krasimir Vasilev | Patrik Sobolčiak | Gordon McKay | Igor Krupa
Source: Emergent Materials (article, 2025-10-31)
Field: Materials Science — Surfaces, Coatings and Films

Surface modification of recycled low-density polyethylene for separation of emulsified oily polluted waters Abstract This study addresses two key environmental challenges in the petrochemical industry: the purification of oil-contaminated industrial wastewater from upstream operations, such as drilling, extraction, and crude oil processing, and the efficient utilization of polymeric waste. The work focuses on removing crude oil from kinetically stable oil-in-water (o/w) emulsions with the assistance of appropriately modified recycled low-density polyethylene (LDPE) waste. Because the oily droplets are small in size (less than 1 μm), these emulsions pose a challenge for purifying oily, polluted industrial waters, such as produced water, using traditional sorbents in mainly deep-bed filtration setups. This study presents a novel adsorbent composed of powdered LDPE coated with a specific polymeric layer that exhibits affinity for negatively charged oil droplets. This polymer is synthesized by radiofrequency plasma polymerization of allylamine directly on the surface of LDPE powder. Separation tests were conducted on emulsions with varying compositions and acidity using both batch and filtration modes. At pH = 3, the newly developed sorbent achieved approximately 60% separation efficiency for emulsions containing 100 ppm of oil with droplet sizes below 1 μm. Kinetic analysis showed a strong relationship between the experimental data and the Elovich model. This study highlights the potential of a cost-effective, easily prepared adsorbent derived from LDPE recyclates for purifying emulsified, oil-contaminated water. Graphical Abstract Low-density polyethylene ; Polyethylene ; Adsorption ; Sorbent ; Filtration (mathematics) ; Surface modification ; Polymer Surface Modification and Superhydrophobicity ; Enhanced Oil Recovery Techniques ; Oil Spill Detection and Mitigation
Authors: Min Yi
Source: Textile & Leather Review (article, 2025-12-10)
Field: Materials Science — Polymers and Plastics

The Influence of Music Performance on Textile and Fashion Design Trends: From Stage to Streetwear This paper investigates the direct impact of music performance on the textile industry, specifically focusing on how stage costume requirements drive innovation in fiber selection, yarn processing, and fabric manufacturing. It examines the translation mechanism from bespoke performance garments to mass-market textile products, analyzing the entire supply chain from raw fibers—such as cotton, wool, and leather—to finished fabrics produced through weaving, knitting, and advanced chemical finishing. The concert stage is framed as a high-demand testbed for materials science, providing a high-visibility platform for innovations in both natural and advanced synthetic fibers. Evidence includes the mainstreaming of metallic yarns initially showcased by Glam Rock artists and the popularization of performance knits driven by Hip-Hop culture. This laboratory environment pushes the boundaries of material properties, from mechanical durability to optical characteristics. Case studies trace the diffusion of specific textile technologies: the mainstreaming of metallic yarns from Glam Rock; the popularization of chemical and mechanical distressing techniques on cotton denim and leather from Punk; and the adoption of high-performance knits from Hip-Hop. The role of e-textiles and 3D-printed fiber products is also analyzed. The study concludes that this influence is a significant cultural driver for the textile industry, impacting material trends and consumer demand. Furthermore, it explores the growing role of musicians in promoting sustainable development, advocating for eco-friendly fibers and circular economy models, which hold direct implications for agricultural methods and the development of next-generation biodegradable polymers. Bespoke ; Textile ; Denim ; Clothing ; Yarn ; Wool ; Sustainable design ; Fiber ; Circular economy Textile materials and evaluations ; Crafts, Textile, and Design ; Fashion and Cultural Textiles
Authors: Philipp Hammer | Oleg E. Peil | Ahmad Azizpour | Liese Vandewalle | Kim Verbeken | Tom Depover | Vsevolod I. Razumovskiy
Source: npj Materials Degradation (article, 2025-12-10)
Field: Materials Science — Metals and Alloys

The fingerprint method for analysis of thermal desorption spectra The analysis of thermal desorption spectra (TDS) and the calculation of hydrogen detrapping activation energies rely on Gaussian peak deconvolution and Choo-Lee plot regression since 1982. However, this method imposes important assumptions about the number and shape of the TDS peaks used for fitting. In this study, we propose the <i>fingerprint</i> method, an alternative approach that eliminates these long-standing constraints. By applying the <i>fingerprint</i> analysis to eight TDS spectra from three different Fe-C model alloys, we demonstrate its exceptional sensitivity and ability to resolve activation energy distributions - the material <i>fingerprint</i> - unattainable with traditional methods. We further showcase by manual and automated analysis how the such obtained <i>fingerprints</i> can be used to uniquely distinguish the TDS spectra of each alloy independent of the heating rate. Thus the <i>fingerprint</i> method also increases experimental efficiency by reducing the amount of necessary heating rates for TDS down to one. Deconvolution ; Spectral line ; Thermal desorption ; Gaussian ; Analytical Chemistry (journal) ; Sensitivity (control systems) ; Energy (signal processing) ; Thermal Hydrogen embrittlement and corrosion behaviors in metals ; Thermal and Kinetic Analysis ; Machine Learning in Materials Science
Authors: Rocío Ayelén Fuentes | Giacomo Foli | Roberta Di Carlo | Yanela N. Alonso | Luciana A. Castillo | Matteo Minelli
Source: Polymers (article, 2025-12-10)
Field: Materials Science — Polymers and Plastics

Development of Mono-Material Multilayer Light Barrier Films Mono-material multilayer polypropylene films were developed as light barrier structures through the incorporation of mineral-filled composite layers. Trilayer films with different layer arrangements were fabricated by thermocompression from polypropylene-based films containing 0, 1 and 5 wt.% of talc and kaolinite. A monolayer polypropylene film of equivalent total thickness was used as a control. Structural, thermal, mechanical, optical, and gas barrier properties were evaluated for all films fabricated. A well-defined trilayer structure was confirmed by SEM. FTIR analysis demonstrated negligible thermo-oxidation, with no thermal-degradation during processing. Improved thermal stability and a slight modification in crystallinity were evidenced by TGA and DSC, respectively. XRD revealed the predominance of the α-form crystalline phase and a preferential polymer crystal orientation associated with the particle presence. Regarding mechanical behavior, enhanced stiffness and tensile strength without loss of sealability or puncture resistance were observed. Trilayer films exhibited significantly reduced UV and visible light transmittance, while maintaining adequate translucency, making them suitable for photosensitive packaging applications. Gas permeabilities remained nearly unchanged, confirming that the barrier performances were preserved. Overall, these mono-material multilayer composites films offer a promising and recyclable alternative to conventional multi-material light barrier packaging, combining improved UV protection, mechanical robustness, and environmental compatibility. Crystallinity ; Polypropylene ; Ultimate tensile strength ; Thermal stability ; Polymer ; Monolayer ; Composite number ; Fourier transform infrared spectroscopy Polymer crystallization and properties ; Polymer Nanocomposites and Properties ; Nanocomposite Films for Food Packaging
Authors: Violeta Jevtović | Khulood Fahad Alabbosh | Reem Ali Alyami | Maha Raghyan Alshammari | Badriah Alshammari | Pavle Mašković | Jelena Mašković | Jelena Nikolić | Milan Mitić
Source: Plants (article, 2025-05-30)
Field: Chemistry — Organic Chemistry

Unveiling Cytotoxic Bioactive Compounds from Erica carnea L.: Extraction Optimization, Kinetic Modeling, and Biological Activity Assessment The effects of temperature, time, and solvent concentration on the yield of bioactive compounds (BCs) with cytotoxic activity against three cell lines (Hep2c, RD, and L2OB) from <i>Erica carnea</i> L., as well as their influence on kinetic and thermodynamic parameters (enthalpy, entropy, and free energy), were investigated. The extract obtained at 30% ethanol, 50 °C, and 80 min showed the highest cytotoxic activity with IC<sub>50</sub> values of 14.29, 13.93, and 22.23 µg/mL, respectively. The kinetics of BC extraction with cytotoxic activity was better described by the unsteady-state diffusion model compared to the Ponomarev model. The activation energy obtained was in the range of <i>Ea</i> = (4.92-26.57) kJ/mol. The thermodynamic parameters under transition theory at 50 °C were ∆S* = (-220.22)-(-285.15) J/Kmol, ∆H* = (2.24-23.88) kJ/mol, and ∆G* = (94.34-96.30) kJ/mol, indicating that the extraction of BCs with cytotoxic activity against the three cell lines is an irreversible and endothermic process. In addition to cytotoxic activity, the extracts demonstrated strong antioxidant activity (e.g., DPPH IC<sub>50</sub> = 16.55 µg/mL) and antibacterial activity against multiple bacterial strains. Five antioxidant assays were applied, along with tests against eight bacterial strains for antibacterial activity. These findings suggest that <i>Erica carnea</i> L. is a promising natural source of multifunctional bioactive compounds with therapeutic potential. Chemistry ; DPPH ; Cytotoxic T cell ; Enthalpy ; Antioxidant ; Stereochemistry ; Chromatography ; Nuclear chemistry ; Biochemistry ; In vitro ; Thermodynamics Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Phytochemicals and Antioxidant Activities