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Article
Chemistry and Materials Science
Metals, Alloys and Metallurgy

Anastasia Lyskovich

,

Viacheslav Bazhenov

,

Ivan Baranov

,

Mikhail Gorshenkov

,

Olga Voropaeva

,

Andrey Stepashkin

,

Vitaliy Doroshenko

,

Ruslan Yu. Barkov

,

Shevket Rustemov

,

Andrey Koltygin

Abstract: Al–Zn–Ca alloys are good candidates for industrial electronics and electric vehicles due to their high thermal conductivity, castability, and corrosion resistance, but their strength requires improvement. This study investigates how Sc and Zr additions affect the microstructure, thermal, mechanical, and corrosion properties of an Al–3wt%Zn–3wt%Ca base alloy. Microstructural analysis showed that substituting Sc with Zr did not drastically alter the phase composition but changed the elemental distribution: Sc was uniform, while Zr segregated to dendritic cores. Zr addition also refined the grain size from 488 to 338 μm. An optimal aging treatment at 300 °C for 3 hours was established, which enhanced hardness for all alloys via precipitation of Al3Sc/Al3(Sc,Zr) particles. However, this Zr substitution reduced thermal conductivity (from 184.7 to 168.0 W/mK) and ultimate tensile strength (from 269 to 206 MPa), though it improved elongation at fracture (from 4.6 to 7.1%). All aged alloys exhibited high corrosion resistance in 5.7% NaCl + 0.3% H2O2 solution, with Zr-containing variants showing a lower corrosion rate and better pitting resistance. The study confirms the potential of tuning Sc/Zr ratios in Al–Zn–Ca alloys to achieve a favorable balance of strength, ductility, thermal conductivity, and corrosion resistance.
Review
Chemistry and Materials Science
Physical Chemistry

Maria José V. Lourenço

,

João F. Chainho

,

Pedro C. Rodrigues

,

Valentim B. Nunes

,

Carlos A. Nieto de Castro

Abstract: Molten salts are increasingly regarded as promising fluids for high-temperature heat transfer, thermal energy storage, and advanced reaction processes, including concentrated solar power (CSP), molten salt oxidation (MSO), and next-generation nuclear reactors. Among these materials, the ternary eutectic mixture Li₂CO₃–Na₂CO₃–K₂CO₃ (32.12–33.36–34.52 wt%) has emerged as a leading candidate due to its wide operating temperature range and favourable thermodynamic characteristics. Despite its relevance, substantial inconsistencies and gaps remain in the available thermophysical property data, posing challenges for reliable design, modelling, and industrial deployment. This work revisits the Li₂CO₃–Na₂CO₃–K₂CO₃ eutectic through a critical assessment of the literature from its reported melting point at 397 °C (670 K) up to approximately 1200 K. Using a methodology inspired by IUPAC-supported strategies previously applied to common liquids such as water and hydrocarbons, we examine the quantity, quality, and coherence of existing measurements. Reference correlations are proposed only where the data are sufficiently robust to justify them. The analysis highlights a pressing need for more accurate and comprehensive measurements—particularly for heat capacity, thermal conductivity, and viscosity—to enable the development of reliable standard reference correlations. Addressing these data deficiencies is essential for advancing the safe and efficient use of molten carbonates in high-temperature energy technologies.
Article
Chemistry and Materials Science
Nanotechnology

Muhammad Salehuddin Ayubee

,

Farhana Akter

,

Nadia Tasnim Ahmed

,

Lutful Alam

,

Rakibul Hasan Shanto

,

Abul Kalam Lutful Kabir

,

M. Mahboob Hossain

,

Md. Abdul Mazid

Abstract: Background: Recent studies have suggested significant antimicrobial properties of silver nanoparticles (AgNPs), offering a ray of hope during the height of antibiotic resistance. However, their efficacy largely depends on the particle size and colloidal stability. Although higher stability of AgNPs is associated with improved antimicrobial activity, excessive stability weakens their reactivity with the bacterial membrane. The objective of the research is to evaluate different reducing agent combinations to achieve optimal particle size and colloidal stability for maximum bactericidal efficacy. Materials and Methods: The synthesis of AgNPs was carried out using silver nitrate using five different chemical reduction methods to compare their antimicrobial activity. After purification, the freeze-dried AgNPs were characterized by UV-visible spectroscopy, thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and dynamic light scattering (DLS). The minimum bactericidal concentration (MBC) of the AgNP formulations were investigated by plate counting method against the methicillin-resistant E. coli. Finally, the synthesized AgNPs were tested against the resistant strains of E. coli, Salmonella, Klebsiella, Bacillus, and Staphylococcus by the well diffusion method to evaluate and compare their inhibition zones. Results and Discussions: The average particle size for different formulations of nanoparticles ranges from 30.91 nm to 93.85 nm, while the zeta potential ranges from -8.0 mV to -41.1 mV. The minimum bactericidal concentration (MBC) for all AgNP formulations was determined against gram-negative E. coli, and AgNPs synthesized with only trisodium citrate were found to be the most effective with 99.75% bactericidal efficacy at 20 ppm concentration due to their optimal particle size and stability. However, AgNPs synthesized with polyethylene glycol and polyvinyl pyrrolidine were found to be the most effective against the resistant bacterial strains in the well diffusion assay. Conclusion: The reducing agents affect the particle size and stability of synthesized AgNPs, resulting in significant variations in their antibacterial activity, warranting further study.
Article
Chemistry and Materials Science
Nanotechnology

Francesca Baldassarre

,

Chiara Boncristiani

,

Michela Ottolini

,

Concetta Nobile

,

Maryam Shahzad Shirazi

,

Giuseppe Egidio De Benedetto

,

Gianpiero Colangelo

,

Viviana Vergaro

,

Ludovico Valli

,

Giuseppe Ciccarella

Abstract: There is a growing demand for plant-derived antioxidants to replace synthetic ones in skincare applications. Phytochemicals are characterized by certain limitations, including poor bioavailability and chemical instability, which affect their industrial exploitation. Tomato peel extract has been used as a source of lycopene, which is renowned for its an-tioxidant properties. To improve the bioavailability of extracted lycopene, polymeric (Poly-lactic-co-glycolic acid) nano-carriers were synthesized by comparing two non-ionic surfactants, Polyvinyl alcohol and Tween 20. The impact of surfactants has been studied by evaluating: i) colloidal stability determined by Dynamic Light Scattering; ii) lycopene retention and bioactivity over time, as measured by spectrophotometric assays; iii) biolog-ical interactions on 2D and 3D culture keratinocytes and melanocytes cells. It was found that both surfactants enable the formation of stable lycopene-loaded nanoparticles sus-pensions; however, greater colloidal stability was exhibited by nanoparticles prepared with Tween 20. PVA, on the other hand, provided greater nanoparticles stability in terms of loaded lycopene retention and antioxidant activity. Tween 20 surfactant improves in-ternalization of lycopene-loaded nanoparticles in human skin spheroids. It was demon-strated that both surfactants provided excellent intracellular antioxidant activity of lyco-pene. This was observed in keratinocytes, melanocytes, adherent cells and spheroids, suggesting interesting skincare applications.
Article
Chemistry and Materials Science
Polymers and Plastics

Andrey A. Stepashkin

,

Victor V. Tcherdyntsev

,

Yulia V. Odintsova

Abstract: A co-extrusion system, consisting of two sequential impregnation modules equipped with two heating systems, has been developed aimed at forming carbon yarns impregnated with thermoplastics. It has been shown that to ensure complete impregnation of the formed yarn, it is necessary to maintain the temperature in the extruders at 60-80 °C above the melting temperature of the polymer used. The highest strength achieved in the impregnated yarns was 3.3 GPa, which is 67% of the strength of raw carbon fiber. The degree of strength attained is determined primarily by the viscosity of the polymer melt; the minimum strength of 2.3 GPa and the greatest damage to the carbon fiber during impregnation was observed with the most viscous polymer. For all the studied samples, the elastic modulus is 210-220 GPa, which indicates good orientation and uniform drawing, allowing the rigidity of the raw carbon fiber to be almost completely realized.
Review
Chemistry and Materials Science
Applied Chemistry

Claus-Peter Drexel

,

Gottlieb-Georg Lindner

,

Magdalena Kern

,

Fahad Haider

,

Tobias B. Schuster

Abstract: Synthetic Amorphous Silica (SAS) is produced and marketed since the early 1940’s and can be regarded as a nanostructured material since the first production even though the term ‘nano’ was not defined back then, and early publications describe the structure often as ‘milli-micron’. The present paper of Evonik Industries AG reviews the history of innovation and production of this “seasoned”, but evergreen product.
Article
Chemistry and Materials Science
Other

Seyedehfaranak Hosseinigourajoubi

,

Chris Schade

,

Jacques Huot

Abstract: The first hydrogenation behavior of the gas atomized Ti48.8Fe46.0Mn5.2 alloy was system-ically investigated. The as-received powder showed no hydrogen absorption due to the long air exposure before the hydrogenation tests. To overcome this, 5 passes of cold rolling were employed as an activation strategy. Cold rolling introduced cracks and defects that facilitated hydrogen diffusion, enabling the alloy to successfully absorb hydrogen. The influences of temperature, constant driving force, and hydrogen pressure on the first hydrogenation were evaluated. The results indicated that the first hydro-genation follows an Arrhenius behavior, with calculated activation energies of 69 and 57 kJ/mol H2. The observed difference in activation energies is likely associated with the variation of the driving force under constant pressure conditions. The pre-exponential factor (A) was found to be pressure-dependent, following the equation A = A₀ (P/P₀)1.8, where A₀ = 1.3 × 106 s⁻¹.
Article
Chemistry and Materials Science
Analytical Chemistry

Mingru Liu

,

Hongzhe Ma

,

Xiang Fang

,

Yanhua Chen

,

Zhaoying Wang

,

Xiaoxiao Ma

Abstract: Purpose : Data stability is a critical factor in ToF-SIMS single-cell analysis. However, various factors, such as sample processing, instrument condition, and data acquisition, can introduce uncertainties into ToF-SIMS data. Correcting this data is vital, yet current methods mainly focus on total ion current normalization or using consistent substrates. No specific correction method exists for ToF-SIMS single-cell metabolomics. Methods: This study utilizes the Norm-SVR, commonly used methods for correcting large-scale metabolomics data, for the correction of ToF-SIMS single-cell metabolomic analysis and assesses its performance in comparison to traditional total ion current normalization. Results and Conclusion: The results suggest that Norm-SVR effectively diminishes batch effects and reduces variability, thereby underscoring the method's efficacy and practicality. This approach is expected to improve data quality assurance in extensive ToF-SIMS analytical datasets.
Review
Chemistry and Materials Science
Electronic, Optical and Magnetic Materials

Xiaoyuan Dong

,

Dapeng Li

,

Aobei Chen

,

Dezhi Zheng

Abstract: Extreme environments such as low pressure, high temperature, and intense radiation pose severe challenges for humidity sensors, causing conventional hygroscopic materials to exhibit sluggish responses, drift, and instability. In response, recent research has adopted multi-level strategies involving material modification, structural engineering, and packaging optimization to enhance the adaptability of humidity-sensitive materials in extreme environments. This review examines humidity sensing from an environmental perspective, integrating sensing mechanisms, material classifications, and application scenarios. The performance, advantages, and limitations of six major categories of humidity-sensitive materials, including carbon-based, metal oxides, conductive and insulating polymers, two-dimensional (2D) materials, and composites, are systematically summarized under extreme conditions. Finally, emerging development trends are discussed, highlighting a shift from material-driven to system-driven approaches. Future progress will rely on multidisciplinary integration, including interface engineering, multiscale structural design, and intelligent algorithms, to achieve higher accuracy, stability, and durability in extreme-environment humidity sensing.
Article
Chemistry and Materials Science
Materials Science and Technology

Moniruzzaman Syed

,

Joe Mvula

,

Brittany Anderson

,

Princess Benson

,

Brittany Cook

,

Eddie Hollins

,

Patrick Taylor

,

Ismat Shah Syed

Abstract: Silicon multilayer thin films consisting of alternating amorphous SiOx (a-SiOx) and nanocrystalline silicon (nc-Si) layers were fabricated on p-type silicon substrates using a sol-gel spin-coating method. Boron-doped silicon powders, prepared through pro-longed grinding, were mixed with a TEOS–ethanol sol-gel solution, and two nc-Si layers embedded in a-SiOx were sequentially deposited. The as-grown films were an-nealed at 100–400 °C and characterized using Raman spectroscopy, GXRD, FTIR, SEM, Resistivity and UV spectroscopy to analyze their structural, chemical, optical, and electronic properties. Annealing progressively enhanced crystallinity and increased the < 111> and < 110> grain sizes to ~11 nm and ~12 nm, respectively. Films annealed at higher temperatures showed a minimum mobility of ~37.5 cm²/V·s, maximum resis-tivity of ~7.35 Ω·cm, and a decreasing optical bandgap. Enhanced nanocrystal growth, reduced defects, and improved structural ordering intensified the 520 cm⁻¹ Raman peak. The multilayer architecture further strengthened these effects by offering addi-tional nucleation sites, controlled nanocrystal confinement, defect-relaxing interfaces, improved phonon transport, and enhanced Si diffusion, resulting in superior crystal-line quality.
Article
Chemistry and Materials Science
Physical Chemistry

Loukia Plakia

,

Adamantia Zourou

,

Maria Zografaki

,

Evangelia Vouvoudi

,

Dimitrios Gavril

,

Kostas Kordatos

,

Nikos G. Tsierkezos

,

Ioannis Kartsonakis

Abstract:

Hydrogen, as an alternative energy carrier, presents significant prospects for the transition to more environmentally friendly energy solutions. However, its efficient and safe storage remains a challenge, as materials with high adsorbent capacity and long-term storage capability are required. This study focuses on the synthesis and characterization of a composite material consisting of carbon fiber and manganese dioxide (MnO2/CFs), for the purpose of storing hydrogen. Carbon fiber was chosen as the basis for the composition of the composite material due to its large active surface area and its excellent mechanical, thermal, and electrochemical properties. The deposition of MnO2 on the surface of carbon fibers took place through two different synthetic pathways: electrochemical deposition and chemical synthesis under different conditions. The electrochemical method allowed the development of oxide in more quantity, with optimized structural and chemical properties, while the chemical method had a more basic application but required more time to showcase same or less capacity performance. The elemental analysis of the electrochemically produced composites showcased an average of 40.60 wt% Mn presence, which is an indicator of the quantity of MnO2 on the surface responsible for hydrogen storage, while the chemically produced showcased an average of 4.21 wt% Mn presence. Manganese oxide’s high specific capacity and reversible redox reaction participation make it suitable for hydrogen storage applications. The obtained results of the hydrogenated samples through physicochemical characterization indicated the formation of the MnOOH intermediate. These findings may be remarked that carbon fiber/MnO2 composites are promising candidates for hydrogen storage technologies. Finally, the fabricated carbon fiber/MnO2 composites were applied successfully as working electrodes for analysis of [Fe(CN)6]3-/4- redox system in aqueous KCl solutions.

Article
Chemistry and Materials Science
Electronic, Optical and Magnetic Materials

Sofia Zykova

,

Kristina I. Runina

,

Mariya Mayakova

,

Maria Berezina

,

Olga Petrova

,

Roman Avetisov

,

Igor Avetissov

Abstract: A comprehensive study of the thermodynamic conditions (temperature, composition) of the existence of the cubic phase within the limits of homogeneity region in the quasi-binary PbF2-EuF3 system was carried out. Solid solution samples were obtained by solid-phase synthesis and co-precipitation technique from aqueous nitrate solutions. Phase equilibria were investigated in two regions: the solvus line in the range of 0-10 mol% EuF3 and the region of existence of the ordered rhombohedral R-phase in the range of 35-45 mol% EuF3. The structure of phases in the PbF2-EuF3 system was examined at temperatures below the phase transition temperature in lead fluoride (365°C). The possibility of obtaining a single-phase preparation of a cubic phase of high purity in 0-37 mol% EuF3 composition range has been demonstrated. The region of existence of the ordered rhombohedral R-phase in the concentration range from 37-39 to 43-44 mol% EuF3 was defined using X-ray phase analysis, optical probing, and Raman scattering.
Article
Chemistry and Materials Science
Materials Science and Technology

Witold Madaj

,

Michał Puchalski

,

Konrad Sulak

,

Dariusz Wawro

,

Ewelina Pabjańczyk-Wlazło

Abstract:

The article presents the method how prepare of a green composite material composed of cellulose and lignin using an ionic liquid as a solvent. In the process, cellulose and lignin are dissolved in the ionic liquid and subsequently regenerated into a composite film via coagulation in ethanol/water bath. The research focused on evaluating the mechanical properties of the resulting composite, which exhibited a high tensile strength exceeding 100 MPa, demonstrating its robustness and potential for various applications. Additionally, the biodegradation behavior of the composite in soil was investigated, showing that it gradually decomposes, making it environmentally friendly. Toxicity tests on soil bacteria indicated that the composite does not adversely affect microbial activity, supporting its suitability for ecological use. Furthermore, the gas permeability and water vapor transmission of the composite film was assessed, providing insight into its barrier properties. Overall, the study highlights the potential of cellulose-lignin composites produced via ionic liquids as sustainable and biodegradable materials with promising mechanical and environmental properties.

Article
Chemistry and Materials Science
Materials Science and Technology

Nov Dubnov

,

Shahar Artzi

,

Yousef Faraj

,

Ronen Gottesman

,

Shuki Yeshurun

,

Shlomo Magdassi

Abstract:

Transparent conductive materials (TCMs) are essential for optoelectrical devices ranging from smart windows and defogging films to soft sensors, display technologies and flexible electronics. Materials such as indium tin oxide (ITO) and silver nanowires (AgNWs) are commonly used and offer high optical transmittance and electrical conductivity but suffer from brittleness, oxidation susceptibility, and require high-cost materials, greatly limiting their use. Carbon nanotube (CNT) networks provide a promising alternative, featuring mechanical compliance, chemical robustness, and scalable processing. This study reports an aqueous ink formulation composed of ultra-long mix walled carbon nanotubes (UL-CNTs), compatible for flow coating process, yielding uniform transparent conductive films (TCFs) on polyethylene terephthalate (PET), glass, and polycarbonate (PC). The resulting films exhibit tunable transmittance (85-88% for single layers; ~57% for three layers at 550 nm) and sheet resistance of 7.5 kΩ/□ to 1.5 kΩ/□ accordingly. These TCFs maintain stable sheet resistance for over 5,000 bending cycles and show excellent mechanical durability with negligible effects on heating performance. Post-deposition treatments,including nitric acid vapor doping or flash photonic heating (FPH), further reduce sheet resistance by up to 80% (7.5 kΩ/□ to 1.2 kΩ/□). X-ray photoelectron spectroscopy (XPS) results in reduced surface oxygen content after FPH. The photonic-treated heaters attain ~100°C within 20 seconds at 100V. This scalable, water-based process provides a pathway toward low-cost, flexible and stretchable devices in a variety of fields including printed electronics, optoelectronics and thermal actuators.

Article
Chemistry and Materials Science
Food Chemistry

Elmira Marku

,

Kozeta Vaso

,

Martin Danaher

,

Erinda Pllaha

,

Suela Teqja

,

Jonida Canaj

,

Ina Pasho

,

Ilir Ajdini

Abstract: Nitrofurans are banned veterinary medicinal products due to their carcinogenic and mutagenic properties; however, their protein-bound metabolites (AOZ, AMOZ, AHD, SEM, and DNSAH) may persist in food-producing animals, particularly in eggs. Reliable confirmatory methods are therefore essential for residue monitoring under the stringent requirements of Commission Implementing Regulation (EU) 2021/808. This study reports the development and validation of a sensitive and selective LC–MS/MS method combining acid hydrolysis, 2-nitrobenzaldehyde derivatization, and QuEChERS extraction for the determination of nitrofuran metabolites in eggs. Chromatographic separation using a phenyl-hexyl column and detection by multiple reaction monitoring, supported by isotope-labeled internal standards, ensured robust identification and quantification. The method demonstrated excellent linearity (R² > 0.99), recoveries of 82–109%, and precision values below 10% (repeatability) and 22% (within-laboratory reproducibility). Matrix effects were effectively controlled, remaining within ±20% following internal standard normalization. Decision limits (CCα) ranged from 0.29 to 0.37 µg/kg, well below the EU reference point for action of 0.5 µg/kg. Method performance was further confirmed through participation in an accredited proficiency test scheme. Overall, the validated method provides a reliable analytical tool for routine official control laboratories, enabling the sensitive confirmatory detection of banned nitrofuran residues in eggs and supporting food safety and regulatory compliance.
Article
Chemistry and Materials Science
Analytical Chemistry

Luoana Florentina Pascu

,

Toma Galaon

,

Nicoleta Mirela Marin

Abstract:

In this study, a novel material obtained from shredded maize stalk (MS) was functionalized using Alizarine Red S (ArS), a complexing agent that contains -OH and -C=O groups in its structure (MS-ArS). The obtained material MS-ArS was employed in adsorption experiments for Mn2+, Pb2+, Cu2+, Cr3+, Zn2+ and Fe3+ (Mn+) removal. Initially, complex formation between (Mn+) and ArS in buffer solution at pH 4 and 10 was investigated using UV-Vis spectrometric method. The functionalization process of MS was done at pH = 2, 4, 6, 8, and 10. The results showed that the best functionalization was obtained at pH=2. After functionalization study, Mn+ adsorption onto MS-ArS at pH 4 and 10 was tested. Mn+ adsorption proved to be pH dependent. It was observed that pH=10 was the optimum medium for Mn+ adsorption. MS-ArS has affinity for Mn+ in the following order Fe3+>Cu2+>Zn2+>Mn2+>Pb2+>Cr3+. The results demonstrate also remarkable desorption rates (D(%)) when 0.5 M HCl is used as regeneration solvent: 94% for Cu²⁺, 92.4% for Fe³⁺, 91.7% for Cr³⁺, 90.8% for Zn²⁺, 90.3% for Pb²⁺, and 86.1% for Mn²⁺. These findings highlight the potential of this sustainable material for effective adsorption and recovery of the complexing material in order to respect the principle of circular economy approach.

Article
Chemistry and Materials Science
Electronic, Optical and Magnetic Materials

Chuang Zhang

,

Hanzhao Song

,

Chee Keong Tan

Abstract:

β-Gallium oxide (β-Ga2O3) offers considerable potential for next-generation power electronics due to its ultrawide bandgap (~4.9 eV) and established n-type conductivity. Nevertheless, realizing stable p-type doping remains a significant challenge, primarily due to the deep acceptor levels associated with conventional dopants. This article presents a co-doping strategy involving tellurium (Te) and magnesium (Mg), implemented via metal-organic chemical vapor deposition (MOCVD), aimed at addressing this challenge. Density-functional-theory (DFT) calculations suggest that Te incorporation could induce an intermediate band near the valence band maximum (VBM), potentially lowering the acceptor ionization barrier for Mg impurities. Initial experimental results indicate encouraging transport properties: the optimized Te-Mg co-doped thin film showed a room-temperature resistivity as low as 32.4 Ω·cm, with a measured Hall hole concentration of 1.78 × 1017 cm⁻3 and mobility of up to 5.29 cm2/V·s at lower carrier concentrations (5.72 × 1014 cm⁻3). Characterizations reveal evidence of VBM elevation via Te-Ga orbital hybridization and suggest a shift in the Fermi-level toward the valence band compatible with p-type behavior. While these preliminary findings show promise for enabling p-type Ga2O3 homoepitaxy, further research is necessary to optimize carrier concentrations below 1 Ω·cm, fully elucidate the Te-Mg doping dynamics, and provide more comprehensive device-level validation. This work introduces a pathway worthy of further exploration for achieving p-type conductivity in this critical semiconductor.

Article
Chemistry and Materials Science
Medicinal Chemistry

Roy Tatenda Bisenti

,

Tinashe Sibamba

,

Glee C. Muriravanhu

,

Amos Misi

,

Albert Wakandigara

,

Paul Mushonga

Abstract: Hypertension is a leading global health burden, with dihydropyridine calcium channel blockers (DHP CCBs) serving as a primary therapeutic class. However, the molecular and pharmacokinetic determinants underlying their variable clinical efficacy remain incom-pletely understood. This in silico study investigated the structural and ADME basis for the differential activity of five DHP drugs (amlodipine, nifedipine, isradipine, nicardipine, nisoldipine) targeting the L-type calcium channel CaV1.2. Molecular docking (Glide-XP), MM-GBSA binding free energy calculations using the human CaV1.2 structure (PDB: 8WE8), and ADME predictions (QikProp, CYP3A4 site of metabolism) were integrated. Results identified a conserved hydrogen bond with residue SER1132 (bond length range: 1.931–2.094 Å) as a key binding anchor. The Coulombic interaction energy (range: -74174.2 to -74202.3 kcal/mol) showed a strong inverse correlation with experimental IC₅₀ (0.013–0.194 µM), establishing it as a primary affinity determinant. Pharmacokinetically, predicted human serum albumin binding (QPlogKhsa: 0.237–0.770) directly correlated with IC₅₀, and metabolic vulnerability to CYP3A4 varied notably among the drugs. These findings demonstrate that the differential potency of DHP CCBs arises from a combination of target engagement strength, governed by electrostatic interactions and a conserved SER1132 anchor, and key ADME properties, providing a computational framework for ra-tional antihypertensive drug design.
Article
Chemistry and Materials Science
Food Chemistry

Guillermo Jiménez-Hernández

,

Maria Gracia Bagur-González

,

Fidel Ortega-Gavilán

,

Luis F. Garcia del Moral

,

Vanessa Martos

,

Antonio González Casado

Abstract: The composition of sunflower oil, rich in fatty acids, largely depends on the seed variety. Commercial sunflower oils are classified as low (SFO), medium (MOSFO), and high (HOSFO) oleic, distinguished by their oleic and linoleic acid content. Higher oleic acid levels enhance health benefits and oxidative stability. Due to their differing market values, ensuring the correct quality and authenticity of these oils is essential. Unsupervised chemometric methods have been applied to visualize the natural behaviour of sunflower oils while supervised models have been used for authentication based on Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FTIR) fingerprints obtained from a benchtop spectrometer. Authentication of MOSFO is particularly challenging because of its wider oleic acid range (43.1 74.9%) and production via genetic modification or blending SFO/HOSFO. To address this, two multivariable PLS R regression models were developed using ATR FT IR and Fibre Optic Reflectance Spectroscopy (FORS) fingerprints, the latter obtained with a portable, cost-effective device. The results indicate that FORS could be used as a rapid quality control tool for on-site quantification. In contrast, ATR FT IR is a more accurate tool for confirmation and quantification, achieving excellent results (RPD = 7.09 and RER = 17.82).
Article
Chemistry and Materials Science
Other

Musa Shamilevich Adygamov

,

Emil Rinatovich Saifullin

,

Timur Rustemovich Gimadiev

,

Nikita Yurievich Serov

Abstract: The critical micelle concentration (CMC) is a fundamental physicochemical property of surfactants with significant implications across multiple industries. This paper presents uncertainty-aware graph neural network that integrates molecular structure and temperature to simultaneously predict CMC values and prediction uncertainties. Trained on a curated dataset of 1,829 surfactants with temperature annotations, our GNN achieves competitive performance (RMSE = 0.352, MAE = 0.244) on an external test set, outperforming previous models in RMSE. The model provides statistically sound, adequately calibrated uncertainty estimates that reliably quantify prediction confidence. This dual-output approach enables reliable CMC prediction with quantifiable confidence intervals, addressing a practical need for safety-critical applications where underestimation of uncertainty could have serious consequences.

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