jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shenghui Xie | Dan Yang | Chunyang Li | Jing Wei | Peng Li | Ziwei Lin | Chenyu Shi | Jiahui Zhua | Xueyan Lu | Linghang Wang | Shengying Yue
Source: Energy Materials and Devices (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Low-temperature solvent evaporation-induced growth of CsPbBr <sub>3</sub> single crystals for high-sensitivity X-ray detection All-inorganic CsPbBr<sub>3</sub> single crystals have emerged as promising candidates for high-energy radiation detectors due to their exceptional X-ray absorption capabilities, charge transport properties, and high stability. This study employs first-principles calculations to analyze the structure, band structure, and density of states of different phases of CsPbBr<sub>3</sub>, demonstrating that the orthorhombic phase of CsPbBr<sub>3</sub> single crystals is more suitable for X-ray detector fabrication. To prevent defect introduction during phase transitions, a low-temperature solvent evaporation-induced crystallization method was utilized to fabricate single crystals. After the introduction of the NH<sub>4</sub>SCN additive, the crystalline quality of CsPbBr<sub>3</sub>-NH<sub>4</sub>SCN single crystals was significantly enhanced, with the <em>μτ</em> value increasing to 1.3×10⁻² cm² V⁻¹ and the bulk resistivity rising to 6.8×10¹⁰ Ω·cm. The ultimately fabricated CsPbBr<sub>3</sub>-NH₄SCN single-crystal X-ray detector achieved a sensitivity of 2360.1 μC Gy<sub>air</sub>⁻¹ cm⁻² and a detection limit as low as 424.1 nGy<sub>air</sub> s⁻¹ under an electric field of 20 V mm⁻¹. Overall, the experimental results of this study provide new insights for the future fabrication of CsPbBr<sub>3</sub> single-crystal X-ray detectors. Evaporation ; Sensitivity (control systems) ; Materials science ; X-ray ; Solvent ; Analytical Chemistry (journal) ; Crystal growth ; Chemistry ; Crystallography ; Optics ; Chromatography ; Physics ; Organic chemistry ; Thermodynamics Luminescence Properties of Advanced Materials ; Optical properties and cooling technologies in crystalline materials ; Solid State Laser Technologies
Authors: Wei-Gang Lv | Zexin Wang | Zimeng Xiao | Yong Zhao | Jun Ma | Liang‐Yu Chen | Sheng Lu | Dubovyy Oleksandr
Source: Coatings (article, 2025-11-22)
Field: Materials Science — Biomaterials

Preparation and Properties of Micro-Arc Oxidation Coatings on Friction-Stir-Processed ZK60 Mg Alloys with Hydroxyapatite Particles To address the challenges of excessively fast degradation and relatively poor biocompatibility of biomedical magnesium alloys, in this study, Mg/HA magnesium alloy treated by different friction stir processing (FSP) techniques served as the substrate for fabricating a micro-arc oxidation (MAO) coating. SEM, EDS, XRD, and XPS were employed to characterize the coating’s microstructure, phase composition, and element distribution, while its comprehensive properties were evaluated via electrochemical tests, nanoindentation, friction–wear experiments, contact angle measurements, and antibacterial assays. Results indicate that MAO coatings on all substrates exhibit a dense, uniform grayish-white macroscopic morphology with 3–5 μm pores. Cross-sectional observations reveal a metallurgical bond between the coating and substrate, with minor blind pores and microcracks distributed in the coating, and different coatings show similar thickness and high density. The coatings mainly consist of Ca3(PO4)2, CaCO3, Mg, MgSiO3, and MgO. HA powder is uniformly dispersed in the substrate treated by 1500-3 FSP passes, promoting more Ca2+ and PO43− release during the MAO process. This yields the highest Ca/P ratio, endowing the coating with excellent biological performance to induce osteocyte growth. All coatings have good wear/corrosion resistance and a maximum adhesion of 14.485 N. Notably, MAO coatings on substrates with 1500-3 and 1700-3 FSP passes are moderately hydrophilic, facilitating cell adhesion/spreading and meeting biomedical implants’ short-term antibacterial rate requirements. Biocompatibility ; Coating ; Magnesium ; Substrate (aquarium) ; Magnesium alloy ; Adhesion ; X-ray photoelectron spectroscopy ; Alloy ; Friction stir processing Magnesium Alloys: Properties and Applications ; Orthopaedic implants and arthroplasty ; Bone Tissue Engineering Materials
Authors: Kende Attila Béres | Péter Németh | László Kótai
Source: Inorganics (article, 2025-09-28)
Field: Materials Science — Biomaterials

Review on Chemistry of Water-Containing Calcium Carbonates and Their Transformations into Amorphous and Crystalline Carbonate Modifications Calcium carbonate (CaCO3) is a dominant component of sedimentary rocks and biogenic structures, and is one of the most frequently studied inorganic compounds. It also plays a key role in preparing modern engineered materials. CaCO3 has three well-known polymorphs, calcite, aragonite, and vaterite, and four solvatomorphs with diverse crystallographic arrangements, hydration states, reactivity, and stability. Its solvatomorphs include the variable water-containing amorphous calcium carbonate (ACC—CaCO3·xH2O) and the crystalline monohydrocalcite (MHC—CaCO3·H2O), calcium carbonate hexahydrate (ikaite—CaCO3·6H2O), and the recently reported hemihydrate (CCHH—CaCO3·0.5H2O). Here, we review the preparation, crystal structure, and properties of these solvatomorphs and discuss their mutual transformations. Amorphous calcium carbonate ; Carbonate ; Amorphous solid ; Calcium carbonate ; Calcium ; Crystal (programming language) ; Crystal structure ; Calcite Calcium Carbonate Crystallization and Inhibition ; Building materials and conservation ; Paleontology and Stratigraphy of Fossils
Authors: Zhen Yang | Cheng Ma | Mengqin Wang | Y.‐L. He | Yuansha Chen | Fengxia Hu | Ye Yuan | Shuai Xu | Chen Ge | Er‐Jia Guo | Can Wang | Xiulai Xu | Guozhen Yang | Qinghua Zhang | Kuijuan Jin
Source: ArXiv.org (preprint, 2025-04-23)
Field: Materials Science — Materials Chemistry

Room-temperature magnetoelectric coupling in strontium titanate Magnetoelectric (ME) multiferroics enable efficient interconversion of electrical and magnetic signals, offering pathways toward substantial reduction of power consumption in next-generation computing and information technologies. However, despite decades of research, the persistence of ME coupling at room-temperature, an indispensable feature for practical applications, remains exceedingly rare in single-phase materials, due to symmetry constraints imposed by magnetic point groups and competing electronic requirements for ferroelectricity and magnetism. Here we report the coexistence of ferroelectricity and ferromagnetism at 780 K and a strong ME coupling with a converse ME coupling coefficient up to 498 ps/m at room-temperature in strontium titanate by dedicated vacancy engineering. The asymmetric distribution of oxygen vacancies surrounding titanium vacancies enables atomic displacement of titanium and charge injection, providing joint origin for ferroelectricity and ferromagnetism, as confirmed by atomic-scale structural analysis and first-principles calculations. The mechanism of ME coupling is offered as the hopping of oxygen vacancies under electric fields, which leads to the rearrangement of electronic configuration. Our work opens an avenue for designing multiferroics, overcoming the long-standing scarcity of room-temperature single-phase multiferroics. Ferroelectricity ; Multiferroics ; Strontium titanate ; Coupling (piping) ; Ferromagnetism ; Magnetic moment ; Vacancy defect ; Charge (physics) Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Optical and Acousto-Optic Technologies
Authors: Rasha Th. El‐Eryan | Mona S. Elshahed | Dalia Mohamed | Azza A. Ashour | Heba T. Elbalkiny
Source: BMC Chemistry (article, 2025-04-02)
Field: Materials Science — Materials Chemistry

Functionalized novel carbon dots from bell pepper seeds for sustainable green Edoxaban quantification Global warming and the developed worldwide awareness have persuaded efforts to minimize the generated hazardous wastes. As a result, "green" chemical procedures are being gradually included in science for sustainable development. This concept has been extended and inspired chemists to fabricate novel green carbon dots (CDs) from natural plants. Herein, we represent novel CDs synthesized by recycling seeds obtained from bell pepper as fluorescent probe for the determination of Edoxaban tosylate hydrate (EDO) a non-fluorescent drug; we exploit the advantage of the inner filter effect between the absorption peak of the drug and the emission peak of the CDs. This overlap resulted in quenching the fluorescence of CDs by increasing the concentration of EDO within the range 0.80-20.00 µg/mL with a limit of detection 0.23 and 0.22 µg/mL and a limit of quantitation 0.69 and 0.72 µg/mL for Microwave CDs and Plate CDs, respectively, at λ<sub>ex</sub>/λ<sub>em</sub> 310/409 nm. Two facile preparation techniques for the CDs were used, the microwave-assisted method and the thermal decomposition method, using a single-step approach. The fabricated CDs were characterized using various techniques, including UV-vis, fluorescence and Fourier transform infrared spectroscopies, energy-dispersive X-ray, high-resolution transmission electron microscope, X-ray Diffaction, X-Ray photoelectron spectroscopy and zeta potential. The performance of the synthesized fluorescent probe for the determination of EDO was evaluated according to ICH guidelines. The accomplished results, together with the simplicity, sensitivity, and low cost of the developed probe, recommended its appropriateness for the routine quality control assay of EDO pharmaceutical formulation, as good % recovery was obtained upon the investigation of the marketed tablets with 99.77% and 98.79% recoveries for microwave CDs and plate CDs, respectively. The method's greenness was evaluated using three integral matrices, the Blue Applicability Grade Index, the Complementary Green Analytical Procedure Index and Analytical Eco-Scale. Edoxaban ; Pepper ; Chemistry ; Medicine ; Food science ; Internal medicine Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: James Lelliott | Elizabeth Sackett | H. N. McMurray | D. Figueroa-Gordon
Source: Preprints.org (preprint, 2025-10-23)
Field: Materials Science — Metals and Alloys

Hydrogen Embrittlement Susceptibility of New Generation Advanced High-Strength Steels for Automotive Applications The adoption of advanced high-strength steels (AHSS) in the automotive industry have significantly increased in recent years driven by weight reduction and enhanced crashworthiness. Hot dip galvanised sacrificial coatings are regularly applied to these steels for corrosion protection. In this investigation, the scanning vibrating electrode technique (SVET) demonstrated that hydrogen evolution on the steel substrate is taking place when these sacrificial coatings are damaged during service, increasing the risk of hydrogen embrittlement. The hydrogen embrittlement susceptibility of a new generation of nano-precipitate ferritic, FNP, AHSS have been studied and compared against conventional dual phase ferritic-martensitic, FM, AHSS at equivalent strength levels. Hydrogen permeation tests have shown that FNP AHSS have lower effective diffusion coefficients, Deff, than FM AHSS at equivalent strength levels. At 800 MPa strength level Deff were 1.68×10-7 cm2/s and 1.87×10-7 cm2/s for FNP800 and FM800 respectively. At higher strength levels, 1000 MPa, Deff were 7.45×10-8 cm2/s and 1.45×10-7 cm2/s for the FNP1000 and FM1000, respectively. Slow strain rate tests (SSRT) showed that FNP AHSS displayed over 35% higher resistance to hydrogen embrittlement than conventional FM AHSS. Quantitative fractographic analyses confirmed that the new ferritic nano-precipitate microstructure retains much more ductile behaviour than conventional martensitic-ferritic even under the most severe hydrogen charging conditions tested. Hydrogen embrittlement ; Galvanization ; Embrittlement ; Microstructure ; Hydrogen ; Dual-phase steel ; High strength steel ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms ; Welding Techniques and Residual Stresses
Authors: Achinthya Krishna Bheemaguli | Penghao Xiao | Gopalakrishnan Sai Gautam
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Evaluation of Foundational Machine Learned Interatomic Potentials for Migration Barrier Predictions Fast, and accurate prediction of ionic migration barriers (Em) is crucial for designing next-generation battery materials that combine high energy density with facile ion transport. Given the computational costs associated... Energy (signal processing) ; Interatomic potential ; Ionic bonding ; Energy density ; Computational model ; Battery (electricity) Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Thermal Expansion and Ionic Conductivity
Authors: A.A. Ibrahim | A. A. Dibis | F.A. Muhammad | Ismail Babatunde Adefeso | Hadiza Saidu | Nura Makwashi | F. Ismail
Source: Journal of Engineering & Technological Advances (article, 2025-06-30)
Field: Chemistry — Organic Chemistry

SYNTHESIS OF NON-IONIC SURFACTANT FROM NEEM SEED OIL AS A POTENTIAL MATERIAL FOR ENHANCED OIL RECOVERY (EOR) Surfactants are amphiphilic compounds that enable the mixing of immiscible substances like oil and water by reducing interfacial tension. However, their application in Enhanced Oil Recovery (EOR) is limited by issues such as toxicity, poor biodegradability, and dependence on edible oils, which can compromise food security. This study focused on synthesizing a non-ionic surfactant from neem (Azadirachta indica) seed oil—a non-edible, biodegradable alternative. Neem seeds were collected from Bayero University Kano, dried for six weeks, and subjected to proximate and Fourier Transform Infrared Spectroscopy (FTIR) analyses. Proximate analysis revealed 28.76% moisture, 14.44% oil/fat, 16.67% protein, and 5.1% ash. FTIR analysis identified key functional groups such as O-H, C-H, and C?N stretching. Oil extraction was carried out using Soxhlet apparatus with 800 ml of n-hexane at 65°C for 1.2 hours, yielding 23% oil, consistent with literature values. The extracted oil showed an acid value of 1.88 mg KOH/g and a saponification value of 184.8 mg KOH/g, indicating suitability for surfactant synthesis. Further FTIR analysis confirmed the presence of functional groups like C-H, C=O, CH2, CH3, C-O, and -(CH2)-n. A non-ionic surfactant was synthesized by reacting 10 ml of neem oil with 5 g NaOH at 80 °C for 2.5 hours, along with 50 ml of distilled water under continuous stirring. FTIR analysis of the product revealed characteristic O-H, COO?, and C-O functional groups, confirming successful surfactant formation. The findings support neem oil as a viable, sustainable surfactant source for EOR applications. Pulmonary surfactant ; Fourier transform infrared spectroscopy ; Acid value ; Distilled water ; Saponification ; Extraction (chemistry) ; Neem oil Edible Oils Quality and Analysis ; Biodiesel Production and Applications ; Surfactants and Colloidal Systems
Authors: Christian N. Nwosu | Balakrishnan Subeshan | Nese Okut | J.C. Patterson | Hayrettin Okut | Shang‐You Yang | Eylem Asmatulu
Source: Research Square (preprint, 2025-12-11)
Field: Materials Science — Biomaterials

Fabrication of Electrospun Nanocomposite Fibers with Antibacterial and Superhydrophobic Properties for Mask Application Electrospinning ; Nanocomposite ; Food packaging ; Polymer ; Contact angle ; Thermogravimetric analysis ; Polystyrene ; Fabrication Electrospun Nanofibers in Biomedical Applications ; Antimicrobial agents and applications ; Advanced Cellulose Research Studies
Authors: Xiadani González‐Velázquez | Blanca M. Muñoz‐Flores | Jesús A. Lara‐Cerón | Areli A. Molina‐Paredes | Azael A. Cavazos‐Jaramillo | Mónica D. Garza‐Villegas | Itza Eloisa Luna-Cruz | Juan Manuel Alcocer-González | Manuel A. Treto‐Suárez | Eduardo Schott | Dayán Páez‐Hernández | Ximena Zárate | Víctor M. Jiménez‐Pérez
Source: Applied Organometallic Chemistry (article, 2025-12-02)
Field: Chemistry — Spectroscopy

Molecular Rotors of BOSCHIBAs Derived From α‐Amino Acids as Fluorescent Target of Gram‐Positive Bacteria ABSTRACT Fluorescent Gram‐positive staining probes have become excellent and novel methods for flow cytometry and fluorescence microscopy. However, there are still few commercially available materials of this type. Recently, boron Schiff bases (BOSCHIBAs) have shown advantages such as low cytotoxicity, good cell staining capability, low‐cost synthesis, tunable optical properties, and simple synthesis procedures. Herein, we report an effective multi‐component synthesis of two new fluorescent molecular rotors (FMRs) derived from amino acids ( 1 : phenylalanine and 2 : tryptophan) and benzene 1,4‐diboronic acid. The FMRs were fully characterized by nuclear magnetic resonance (NMR; 1 H, 13 C, and 11 B), and high‐resolution mass spectrometry (HRMS). The molecular structure by X‐ray diffraction of rotor 1 is reported. Compound 1 exhibited higher fluorescence intensity compared with the tryptophan‐derived compound 2 . However, compound 2 showed high sensitivity to viscosity changes. Density functional theory (DFT) calculations were performed to understand the optical properties and photophysical mechanisms, considering changes in selected dihedral angles in the first excited state (S₁). According to time‐dependent density functional theory (TD‐DFT), molecular excitation promotes an intramolecular charge transfer (ICT) process that induces structural reorganization in the excited state. An increase in solvent viscosity affects the photoinduced conformational changes, favoring radiative deactivation in specific conformations. Both compounds showed low cytotoxicity in human and bacterial cells at concentrations ranging from 0.1 to 5 μg/mL and 2 μg/mL, respectively. Fluorescent bioimaging assays revealed that human cells (HUVEC, HeLa, and erythrocytes) did not show a staining pattern, in contrast to E. coli and B. subtilis , demonstrating that compounds 1 and 2 exhibited affinity and specificity for bacterial cells. Fluorescence ; Density functional theory ; Chromophore ; Fluorophore ; Excited state ; Intramolecular force ; Stokes shift ; Solvatochromism Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Qingli Qu | Yu‐Jia Zeng | Tao Li | Yulou Ouyang | Guofeng Xie | Wu‐Xing Zhou
Source: Journal of Applied Physics (article, 2025-09-03)
Field: Materials Science — Materials Chemistry

Role of irreducible occupancy sites on thermoelectric performance of Te-doped BiSbSe3 Doping can effectively modulate electron and phonon transport. However, the impact of symmetry-governed irreducible site occupancy remains unclear. In this work, we theoretically investigate the thermoelectric transport properties of Te-doped BiSbSe3 by considering phonon–phonon and electron–phonon scattering. Three irreducible Te-doping sites (S1–S3) are identified via the tree search algorithm. The results show that the three irreducible Te-doped sites have only a slight influence on the bandgap. However, the electron–phonon coupling exhibits site-selective modulation, resulting in up to twofold variations in electrical conductivity and electronic thermal conductivity. Additionally, lattice thermal conductivity decreases by 21%, 41%, and 54% along the c axis when Te atoms are doped at S1, S2, and S3, respectively. Notably, the optical phonon modes contribute over 50% to lattice thermal conductivity along the a axis in both pristine and doped structures, compared to 30% along other axes. Although all doping sites reduce lattice thermal conductivity, only S2 and S3 enhance thermoelectric performance. Specifically, zT values peak at 1.92 (S2) and 2.07 (S3), whereas S1 doping causes a 20%zT reduction due to carrier mobility loss. Our findings suggest that specific crystallographic doping site is essential for optimizing thermoelectric efficiency. Thermoelectric effect ; Doping ; Occupancy ; Thermoelectric materials ; Materials science ; Condensed matter physics ; Physics ; Optoelectronics ; Thermodynamics ; Engineering Advanced Thermoelectric Materials and Devices ; Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films
Authors: Pooja Vishwakarma | Shrutika Jaybhaye | Anurag S. Jaybhaye | Sandesh Jaybhaye
Source: International Journal of Research and Innovation in Applied Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Green Synthesis of Calcium Oxide Nanoparticles from Pigeon Eggshells for Cement Composites Solid waste management is one of the challenging issues faced by developing countries. India ranks 3rd in the production of eggs, generating about 3.8 billion kilograms annually. This growth in production at a larger rate is mainly due to the increase in domestic consumption. This could lead to a larger generation of solid waste. To overcome these issues, eggshells could be effectively incorporated into concrete production as cementitious blends. This paper investigates the suitability of pulverized eggshell powder having antibacterial activity, as a partial substitute for cement, and it enhances properties. The material characterization techniques like Scanning Electron Microscope (SEM) X-Ray Diffraction (XRD) were used to investigate the feasibility of using eggshell powder. Then the cement was partially replaced by pulverized eggshell at 5%- 20% by its weight. The fresh property was assessed using the flow table test, while the hardened property was determined using the compressive strength of the cement mortar for up to 30 days. From the test results, 10% pulverized eggshell powder when utilized in mortar gives optimum compressive strength. The microstructural investigations proved to be evident for pulverized eggshells when replaced at 10% delivered good strength and make smart cement. Eggshell ; Cement ; Compressive strength ; Mortar ; Scanning electron microscope ; Cementitious Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Scientific and Engineering Research Topics
Authors: Saeed Tarighi | Meysam Soltani Nejad
Source: Heliyon (article, 2025-02-01)
Field: Materials Science — Materials Chemistry

Application of phytosynthesized silver nanoparticles (SNPs) against Erwinia amylovora causing fire blight disease The bacterium <i>Erwinia amylovora</i> is responsible for the destructive disease known as fire blight in pear trees. This highly detrimental condition poses a significant threat to the health and vitality of these trees<i>.</i> The existing strategies for managing fire blight disease involve the regular use of copper compounds and streptomycin, particularly during periods when environmental factors are conducive to the spread of the infection. Silver nanoparticles, also known as SNPs, are tiny specks of silver ranging in size from 10 to 100 nm. These particles are created through various chemical and biological processes. Numerous studies have demonstrated their ability to exhibit antibacterial properties against a wide range of human and animal pathogens. In this investigation, the dimensions of SNPs were ascertained by employing aqueous extracts derived from apple, pear, and quince leaves. The average sizes of the SNPs were found to be approximately 30 nm, 38 nm, and 55 nm, apple, quince and pear respectively. The pear mature fruits successfully managed to control the rot caused by the disease-causing <i>E. amylovora</i>. This study shows the viability of utilizing leaves extract from apple, pear, and quince as a suitable medium for the production of silver nanoparticles. These nanoparticles hold potential for effectively managing fire blight disease. Fire blight ; Erwinia ; Silver nanoparticle ; Blight ; Microbiology ; Biology ; Botany ; Bacteria ; Nanoparticle ; Nanotechnology ; Materials science ; Genetics Nanoparticles: synthesis and applications ; Plant Pathogenic Bacteria Studies ; Plant Parasitism and Resistance