Polyphenols display diverse chemical properties due to their phenolic hydroxyl groups, which enable hydrogen bonding and interactions, such as hydrophobic, electrostatic, and pH-responsive behaviors. These compounds can form stable coordination complexes with metal ions, acting as polydentate ligands with high charge density. Their ability to chelate metals like iron(III) makes them useful for developing functional materials and flexible surfaces, with less biotoxicity compared to other metals. Polyphenols found in tea — especially black, green, and oolong varieties — offer notable health benefits, including cancer prevention. Oolong tea polyphenols have been shown to inhibit gastric carcinoma and sarcoma cell growth through antioxidant and immune mechanisms. This study explores catechin derivatives, including catechin (C), epicatechin (EC), epicatechin gallate (ECG), and epigallocatechin gallate (EGCG), using density functional theory (DFT) and Monte Carlo (MC) simulations to analyze their structural, electronic, and adsorption properties on Fe(110) surfaces. Molecular geometries were optimized with the Gaussian 09 software and Material Studio using the B3LYP functional and 6-311[Formula: see text]G(d,p) basis set. Key electronic parameters like bandgap energy, ionization energy, and electron affinity were calculated. MC simulations identified the most stable adsorption configurations, providing insights into molecule–metal interactions and electron transfer processes crucial for corrosion inhibition. Catechin’s superior electron-donating ability and strong adsorption on metal surfaces are linked to its high E HOMO, low [Formula: see text], and abundant hydroxyl groups, forming effective inhibitory layers. Catechins, especially EGCG, demonstrate strong radical scavenging activity due to their hydroxyl groups and aromatic rings, which inhibit oxidative damage and extend food shelf life. The bond dissociation enthalpy (BDE) of catechins is vital to their antioxidant efficiency; EGCG shows the lowest BDE and highest antioxidant activity, making it valuable for food preservation and health applications.
Aluminum, as a metal material with excellent mechanical properties and high energy density, is widely used in fields such as aerospace, automotive manufacturing, and energetic materials. However, the performance of nanoaluminum powder (ANP) is limited due to issues such as surface oxidation, formation of oxide layers, and aggregation. Carbon coating, as an effective surface modification method, can significantly enhance the high-temperature stability and oxidation resistance of ANP. This paper focuses on aluminum-based carbon-coated nanocomposite particles with core–shell structure, summarizes the research progress of molecular dynamics (MD) method, and deeply explores the thermal melting behavior and high-temperature oxidation mechanism of nanometal particles. By analyzing the influence of factors such as carbon coating thickness, structure, and temperature on the thermal stability and oxidation kinetics of composite particles, the microevolution mechanism of core–shell structure under thermal action is revealed. Finally, a summary and outlook are made on optimizing the preparation process of carbon-coated ANP and expanding its application scenarios. This study can provide reference opinions for researchers of aluminum-based carbon-coated nanocomposites with core–shell structures and scientists and engineers.
Selenium is a crucial trace element integrated into selenoproteins such as glutathione peroxidases (GPxs), thioredoxin reductases (TrxRs), and selenoprotein P (SELENOP), which preserve redox homeostasis by neutralizing reactive oxygen species (ROS) and preventing lipid peroxidation, thus alleviating oxidative stress associated with carcinogenesis. This review clarifies selenium’s biochemistry, encompassing selenocysteine biosynthesis and integration through SECIS elements, as well as its modulation of the Nrf2 pathway for antioxidant gene expression, highlighting its intricate dual roles in normal cytoprotection versus potential cancer promotion under chronic activation. Experimental evidence from in vitro, animal, and epidemiological studies illustrates anticancer effects through apoptosis induction (via p53/Bcl-2/caspase pathways), cell cycle arrest, antiangiogenesis, epigenetic regulation (DNA demethylation and histone modifications), and immune modulation. Clinical trials such as SELECT and NPC emphasize benefits predominantly in selenium-deficient populations utilizing organic forms like selenomethionine rather than inorganic selenite. Optimal bioavailability differs by form of organic compounds, such as methylselenocysteine demonstrate enhanced absorption and reduced toxicity, while novel selenium nanoparticles improve targeted delivery, highlighting selenium’s potential in cancer prevention strategies customized to genetic and nutritional profiles.
The use of magnesium (Mg) alloy as biomedical implants has garnered increased attention over the years due to its capability to progressively biodegrade in vivo, thereby avoiding the need for surgical removal of metallic implants after a complete recovery. This would, in turn, mitigate any further post-surgical and post-operative complications, reducing costs from revisional surgeries as compared to the usage of traditional metallic implants. This overview discusses the advantages that Mg-based alloys possess in biomedical implants owing to their excellent mechanical, bioactivity, and biocompatibility traits. The major limitations, mainly due to the rapid corrosive and degradative nature of Mg-based alloys in the biological environment, are reviewed comprehensively. To address the problems of Mg-based alloys for biomedical applications, the solution of plasma electrolytic oxidation (PEO) on the surface of Mg-based alloys was introduced as it could potentially help alleviate and enhance the properties of Mg-based alloys, providing improved performance in orthopedic applications. The corrosion protections can be further enhanced by combining the benefits of PEO with other biocompatible sealing layers toward practical medical applications.
In this study, B4C-reinforced composites containing 50% AA1050 matrix and various amounts of graphene nanoparticles were produced using the pressure infiltration method and their tribological properties were investigated. Graphene was homogeneously added to the surface of the micro-sized B4C reinforcement at concentrations of 0.25%, 0.50%, and 1% using a vacuum distillation unit. Preforms with a diameter of 7 & times; 45mm were prepared using B4C powder with a grain size of approximately 48 mu m. The AA1050 matrix was infiltrated into these preforms using the pressure infiltration method at 750 degrees C and 8 bar. The microstructural properties of the produced composite samples were analyzed using Scanning Electron Microscopy and X-Ray Diffraction tests, while hardness and compression tests were used to determine their mechanical properties. While the hardness of the composites increased with graphene addition up to 0.50%, a decrease in hardness was observed when the graphene addition rate exceeded 0.50%. The compression test results are consistent with the hardness test. Graphene's lubricating effect increases the wear resistance of the composites up to 0.50% graphene addition, while graphene addition above this level causes porosity, resulting in a decrease in mechanical and wear resistance.
Polyaniline-cellulose nanofiber (PANI-CNF) composite films were created to examine how changing the aniline content and adding sorbitol affect their structure, electrical properties, and thermal behavior. Composite films containing 2wt.%, 5wt.%, and 10wt.% aniline were prepared with and without a fixed sorbitol content. Structural and spectroscopic tests using XRD, FTIR, Raman, and UV-Vis confirmed effective interaction among PANI chains, CNF backbones, and sorbitol molecules. Electrical measurements showed that the film with 5wt.% aniline and no sorbitol had the highest conductivity at 0.129Scm-1. The films with 2wt.% and 10wt.% aniline had conductivities of 0.047Scm-1 and 0.114Scm-1, respectively. Adding sorbitol increased film flexibility but reduced conductivity to 0.057Scm-1 for the same composition. This indicates that plasticizer-induced chain mobility reduces the efficiency of charge transport through the conductive network. Thermal analysis showed that composites without sorbitol had greater stability, while those with sorbitol broke down at lower temperatures because of plasticization. Overall, this study demonstrates that independent control of aniline concentration and sorbitol content enables systematic tuning of electrical conductivity, mechanical flexibility, and thermal stability in PANI-CNF composite films. This makes these composites suitable for new flexible and sustainable electronic materials.
Titania (TiO2) is an oxide material that shows many industrial applications, including food, ceramics, cosmetics, photovoltaics, and photocatalysis. It is manufactured in huge quantities worldwide due to its significant industrial applications on a large scale. TiO2 generally exists in three different crystalline phases such as anatase, rutile, and brookite. Although it shows the scientific importance of all three phases as mentioned above. However, rutile is one of the most chemically stable crystalline phases among all others. Due to its chemically stable structure, the TiO2 in the rutile phase presents a significant energy conversion application in the field of solar cells, photovoltaic industries, etc. By considering all the above facts and the importance of the rutile phase of TiO2, we focused our study on examining the thermal and mechanical properties of this oxide material at or below the melting temperature. To perform this analysis, we have followed the recently developed Modified Embedded Atomic Method (MEAM) potential for titania (TiO2). Furthermore, to compute the thermal and mechanical properties, followed by the adopted MEAM potential model, we have used the LAMMPS open-source software and performed molecular dynamics simulations. A comparison between three different temperatures (i.e., 300 K, 1300 K, and 2116 K) at or below the melting temperature as mentioned above has been examined to investigate the impact of temperature on the MEAM potential model in this work. The predicted results of this study are consistent with the literature, which may also be referred to in order to understand the thermal and mechanical behavior of the rutile phase of TiO2; specifically at or below the melting temperature.
We provide here structural features and the optical properties of Niobium (V) Oxide nanoparticles (NPs) synthesized by thermolysis method. It A quick and affordable technique to produce NPs has been found, and it was utilized to create Niobium (V) Oxide NPs using a set amount of precursor Niobium pentachloride and a variable amount of surfactant Polyvinylpyrrolidone (PVP). Utilizing X-ray diffraction (XRD), Field Emission Scanning Electron microscopy (FESEM), Fourier Transform Infrared Spectroscopy (FT-IR), and Ultraviolet-Visible (UV-Vis) spectroscopic techniques and Raman Spectroscopy, NPs were thoroughly studied. XRD and Raman Spectroscopy were employed to verify the crystalline quality and stoichiometry of these nanoparticles. The average crystallite size of nanoparticles calculated from XRD analysis was observed to be 18-30nm. Measurements of diffuse reflectance spectroscopy in the ultraviolet-visible region indicate that the optical band gap values (similar to 3.10eV, 3.11eV, 3.13eV, and 3.14eV) varied during the crystal formation process. The orthorhombic phase of the material is shown by the Raman vibrational modes. The material's vibrational information is collected by FT-IR, which identifies the various modes of stretching vibration of oxygen and niobium in the spectrum. It was found that all samples exhibited the fingerprint stretching vibrations within a particular range. The work identifies the characteristics of Niobium (V) Oxide nanoparticles that make the material adaptable, enabling its use in high-power batteries, sensors, and supercapacitors. PVP's effectiveness as a capping agent for nanoparticle formation is also described.
Utilizing ultrasonic techniques at a fixed frequency of 1MHz, this study examines the molecular interactions and acoustic properties of the high molecular weight polysaccharide Dextran (Mw 70,000) dissolved in aqueous 1(M) NaOH at different concentrations (0.1%, 0.25%, 0.5%, 0.75% and 1% w/v) and temperatures (303 308, 313, 318, and 323K). Important acoustical and thermodynamic parameters, such as acoustic impedance (Z), adiabatic compressibility (beta), intermolecular free length (Lf), relaxation time (tau), and Gibbs free energy for molecular interaction (Delta G), were calculated using the experimental measurements of ultrasonic velocity, density, and viscosity. These results offer important new information about Dextran's conformational behavior, solvation dynamics, and interaction mechanisms in a highly basic aqueous medium. This study provides a better understanding of molecular relationships in intricate biopolymer solutions and demonstrates the usefulness of ultrasonic techniques in characterizing polymer-solvent systems.
The growing demand for energy-efficient transportation systems has intensified the need for structural materials that combine low density, high strength, and environmental responsibility. High-entropy alloys (HEAs), owing to their vast compositional flexibility and tunable mechanical properties, are promising candidates for next-generation lightweight structural applications. However, systematic experimental exploration of their expansive compositional design space remains time-consuming and resource-intensive. In this study, a physics-guided surrogate modeling framework is developed for sustainability-aware screening of HEA compositions under data-limited conditions. Starting from 32 experimentally reported alloys spanning FCC-, BCC-, and multiphase systems, a deterministic descriptor-driven strategy was employed to generate a physically consistent synthetic dataset across a 14-element compositional space. Key thermodynamic and atomic-scale descriptors, such as valence electron concentration (VEC), atomic size mismatch (delta), configurational entropy (Delta Smix), electronegativity deviation (chi_std), mixing enthalpy proxies, and density-related features were incorporated to preserve metallurgical coherence. An XGBoost regression model trained on this physics-constrained dataset achieved strong internal consistency (R2 approximate to 0.99) under controlled noise conditions, reflecting accurate reconstruction of the embedded descriptor-property relationships. Validation against an independent experimental literature dataset (N=58 alloys) yielded R2=0.81, indicating physically meaningful transferability despite real-world microstructural and processing variability not explicitly captured by composition-based descriptors. Feature-importance and SHAP analyses consistently identified VEC, atomic size mismatch, and density-related terms as dominant contributors to yield strength, aligning with established solid-solution strengthening mechanisms. To extend the framework beyond mechanical optimization, a sustainability index based on elemental abundance, toxicity, and resource criticality was integrated into a composite eco-performance metric. The results demonstrate that strength-to-weight efficiency and environmental responsibility can be jointly optimized within the explored compositional domain. Overall, this work establishes a transparent and reproducible foundation for physics-informed, sustainability-aware HEA screening, positioning surrogate modeling as a structured compositional pre-screening tool to accelerate data-driven alloy design while maintaining alignment with metallurgical principles and sustainability objectives.
Metal matrix composites (MMCs) are gaining prominence over conventional metals due to their superior strength-to-weight ratio, low density, minimal thermal expansion, and high-temperature resistance. This study investigates the enhancement of MMC properties by reinforcing Al-6061 alloy with fly ash particles. The composites were fabricated using the stir casting method, varying fly ash grain sizes (0-75 mu m, 75-90 mu m, and 90-150 mu m), weight percentages (10%, 20%, and 30%), and melting temperatures (800 degrees C, 850 degrees C, and 900 degrees C). A novel multi-objective optimization technique based on non-dominated sorting with Pareto fronts identified the optimal parameters as 30% fly ash weight, 0-75 mu m grain size, and 850 degrees C melting temperature. Microstructural analysis confirmed the uniform distribution of fly ash in the matrix, and hardness testing revealed significant improvement with smaller grain sizes and higher fly ash content. This study highlights the potential of fly ash-reinforced MMCs for applications demanding superior mechanical properties.
We investigate solvent-mediated nucleation and crystallization of poly(ethylene terephthalate) (PET) from trifluoroacetic acid (TFA) solutions upon gradual addition of water, a poor solvent for PET. The system undergoes liquid-liquid phase separation, formation of PET-rich domains, and growth of nanoparticles, interpreted within classical nucleation theory and polymer solution thermodynamics, where solvent composition controls the balance between bulk free-energy gain and interfacial free-energy cost. On this conventional basis, we introduce a strictly heuristic analogy between surface-energy-dominated PET nucleation and entropy-area concepts from black-hole thermodynamics. In this view, increasing water content drives the system from a homogeneous, high-entropy solution to an aggregated state and the PET-solution interface is used metaphorically as a "soft-matter event horizon" beyond which individual chain conformations become experimentally inaccessible. Inspired by Bekenstein's area law, we explore a simple toy model in which an effective entropy-like measure is postulated to scale with aggregate surface area, without claiming experimental verification of entropy-area scaling in PET or literal applicability of gravitational bounds. Thus, the work provides an experimentally grounded study of PET nucleation, augmented by a cross-disciplinary, metaphorical framework for discussing boundary-dominated thermodynamics.
To investigate the mechanical behavior of 5052 aluminum alloy under diverse thermal and strain rate conditions during tensile deformation and to ensure its structural integrity in practical engineering applications, this study utilized molecular dynamics (MD) simulations to investigate the atomic-scale deformation and failure mechanisms of the alloy. MD simulations were employed to systematically explore the effects of temperature and strain rate on the mechanical properties of 5052 aluminum alloy. Results indicate that at a deformation rate of 1x109/s, the alloy exhibits a tensile strength of 5.68GPa. As the strain rate escalates to 2x1010/s, the tensile strength increases by 18.67%. A positive correlation was observed between strain rate and both yield strength and ultimate tensile strength of the alloy. Regarding the temperature-dependent behavior, at room temperature (300 K), the alloy experiences a rapid stress drop post-peak, followed by fluctuations. The maximum tensile strength at 300K is 6.74GPa, which diminishes to 4.40GPa at 700K - a significant reduction of 34.72%. Notably, while plasticity of the alloy improves with increasing temperature, its tensile strength shows an inverse relationship. This atomic-level analysis provides critical insights into the thermomechanical behavior of 5052 aluminum alloy, laying a foundation for optimizing its performance in various engineering scenarios.
This study investigates magnesium-based composites reinforced with 45S5 bioactive glass (BG) at 2.5 and 5wt.% using the powder metallurgy method. The effects of BG content on microstructure, density, hardness, wear, and corrosion behavior were examined. XRD and SEM analyses showed a uniform BG distribution at 2.5wt.% but agglomeration at 5wt.%. The addition of 2.5wt.% BG increased hardness by about 4.6% (from 52.7 to 55.1 HBW) due to dispersion strengthening and the intrinsic properties of the silicate-rich BG phase, whereas 5 wt.% BG caused a 9.5% decrease compared to pure Mg (down to 47.7 HBW) due to particle clustering. Wear resistance also improved at 2.5wt.% BG, reducing wear rate under 10N load by about 11.9% (from 0.0185 to 0.0163mm3/m). However, at 5wt.% BG, the wear rate rose again to 0.0176mm3/m, reflecting the adverse effect of agglomeration. The density followed a similar trend, increasing by 4.2% at 2.5wt.% BG but then declining at 5wt.% BG. Corrosion resistance improved markedly at 2.5wt.% BG, with the corrosion rate dropping from 2.37 to 0.80mm/year, whereas 5wt.% BG led to a sharp increase to 5.34mm/year. Overall, the 2.5wt.% BG composite achieved the most favorable balance of hardness, wear resistance, and corrosion performance, making it a promising candidate for biomedical load-bearing applications.
Achieving smaller particle sizes is crucial for tuning various material properties. In this study, we synthesized tungsten oxide nanoparticles with an average particle size of 5nm (agglomerated particles), measured using transmission electron microscopy. This was accomplished through a one-step solution combustion method at 170(degrees)C. After calcination, the tungsten oxide exhibited a highly porous and fluffy morphology. The specific surface area, determined using the BET method, was approximately 34m(2)/g. This well-characterized combustion-derived material was then employed as a catalyst in the photocatalytic degradation of methylene blue dye under visible light, demonstrating promising results. Additionally, we investigated the electrochromic properties of WO3 , where the intercalation and deintercalation of sodium ions resulted in a color change of the material. The use of an economical precursor and fuel in the synthesis of WO3 presented here could pave the way for large-scale production of ultrafine, highly crystalline, single-phase WO3 nanomaterials.
In this paper, two novel adamantane sulfonamides have been synthesized under milder reaction conditions. Economically and ecofriendly Et3N base was employed to carry out sulfonylation at room temperature, generating yields up to 85%. Both these novel products have a better bioavailability score up to 0.55. On the other hand, the toxicity prediction reports that the tosylated molecule is less toxic than the fluoro-substituted benzene sulfonylated molecule due to the presence of the fluoro substituent, high energy gap (5.85eV), and high Delta Nmax (maximum charge transfer), i.e., 1.35 compared with the tosylated molecule. Although the intensity of [M+1] of both molecules is same, the [2M+1] intensity is slightly higher in the tosylated molecule than in the fluoro-substituted benzene sulfonylated molecule. A peak at -110.53 ppm in the 19F NMR represents the presence of the fluorine atom in the molecule. Based on the IC50 value, the digestive enzyme inhibition of trypsin was obtained up to 0.14 +/- 0.5x10-8 M, mainly because of the influence of the fluoro substituent.
Corrosion remains a critical challenge in industrial and environmental settings, necessitating the development of efficient and sustainable inhibition strategies. This study explores the anticorrosion potential of novel deep eutectic solvents (DESs) synthesized using benzilic acid as a hydrogen bond donor in combination with various hydrogen bond acceptors: choline chloride (DES1), tetraethylammonium bromide (DES2), tetrapropylammonium bromide (DES3), and tetrabutylammonium hydrogen sulfate (DES4) in a 1:1 molar ratio. Density functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level and Monte Carlo simulations were employed to elucidate their electronic properties and adsorption behavior on Cu(111) and Al(111) surfaces. Key quantum chemical descriptors - including frontier molecular orbitals (HOMO-LUMO energies), energy gaps, molecular electrostatic potential (MEP) surfaces, electron localization function (ELF), reduced density gradient (RDG) scatter plots, and noncovalent interaction (NCI) analyses - were examined to understand their reactivity and interaction mechanisms. Monte Carlo simulations revealed that all DESs exhibit a greater tendency to donate electrons to Cu d-orbitals (Delta E1(Cu) >Delta E2(Cu)), enhancing their inhibitory effectiveness. Interestingly, DES3 exhibited an inverse trend (Delta E1(Al)
The study aims to manufacture composite fibrous media using a combination of Polypropylene (PP)-Polylactic Acid (PLA)-Zinc Stearate (ZnSt) (75PP-25PLA-ZnSt) Melt-Blown (MB) as a substrate, and Electrically Assisted Solution Blow Spun (ESBS) Gelatin (G-12120) nanofibrous webs were collected on the substrate surface. The gelatin nanofibrous webs fabricated by ESBS are designated as NF, while those from MB 75PP-25PLA-ZnSt fabrics are labeled as MF. Herein, NF/MF and MF/NF/MF layered nonwoven fabrics are fabricated to filter PM0.3 aerosols from the aerosol-polluted environment. The fabricated filter samples were characterized morphologically using a Scanning Electron Microscope (SEM), air permeability, surface wetting characteristics, and aerosol filtration performance. The results demonstrated that the successfully produced composite filter membrane exhibited relatively smooth morphological structures with mean fiber diameters of 170.56 +/- 7.33 and 705.67 +/- 20.45 nm from the ESBS and melt-blowing processes, respectively. NF/MF-5 double-layer composite filter membrane has a Quality Factor (QF) of 0.05Pa(-1). This filter sample also exhibits a high air permeability of 185mm/s and a filtration efficiency of 78.36%. Therefore, this research provides a new insight showing that composite membranes with high filtration performance made from biodegradable polymers could be utilized for creating an eco-friendly environment.
