jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Angela Cusanno | Antonino Rizzuti | Angela De Bonis | D. Pupillo | Mariangela Curcio | D. Sorgente | Monica Santamaria | Piero Mastrorilli | Gianfranco Palumbo
Source: Metallurgical and Materials Transactions B (article, 2025-11-11)
Field: Materials Science — Biomaterials

Pulsed Laser Deposition and Phosphate Chemical Conversion Coatings for Tailoring the Corrosion Behavior of AZ31 Resorbable Implants Manufactured via Superplastic Forming Abstract Magnesium (Mg) alloys are promising candidates for biodegradable orthopedic implants, thanks to their mechanical properties and biocompatibility. Challenges related to the production of Mg-based prostheses are ( i ) the choice and the design of flexible manufacturing processes to produce complex shape components ( e.g., reproducing human bones) and ( ii ) the possibility of tailoring magnesium degradation rate in body fluids. Among flexible sheet metal forming processes, superplastic forming (SPF) allows to produce customized and complex parts characterized by a satisfying shape accuracy and surface quality. However, to be defined as a viable process for prostheses manufacturing, investigations about the effect of the processing route on the Mg alloy corrosion behavior as well as viable coatings for tailoring the implant degradation rate are needed. In the present work, electrochemical tests in simulated body environment were carried out on AZ31 samples before and after being subjected to the SPF process. Then, few micrometers thick hydroxyapatite coating obtained by Pulsed Laser Deposition (PLD) or by a phosphate chemical conversion (PCC) were investigated as possible solutions for controlling the degradation rate of the formed components. Chemical-physical characterizations (SEM analysis and Raman spectroscopy) and electrochemical tests (open circuit potential measurement, electrochemical impedances spectroscopy and polarization curves) were performed to assess the possible beneficial effect of the applied coating on the corrosion behavior of the superplastically formed AZ31 Mg components. Phosphate conversion coatings were effective in enhancing the corrosion resistance of AZ31 samples. This is evidenced by a two-order-of-magnitude increase in the overall impedance at low frequencies, from approximately 10 2 Ω ·cm 2 for the untreated surface to 10 4 Ω ·cm 2 with the phosphate conversion coating. This significant increase directly indicates a substantial slowdown in the kinetics of magnesium dissolution and water reduction. Corrosion ; Coating ; Superplasticity ; Conversion coating ; Magnesium alloy ; Dielectric spectroscopy ; Magnesium ; Electrochemistry Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Surface Treatment and Residual Stress
Authors: Alexander Melentev | Ilya A. Zavidovskiy | Polina A. Dvortsova | N. S. Sokolov | Maria A. Kirsanova | М. В. Таланов
Source: Mesoscience & nanotechnology (article, 2025-11-13)
Field: Materials Science — Materials Chemistry

Raman spectroscopy of SrTiO3 polar nanoregions in SrTiO3/AlFeO3 heterostructure We recently demonstrated that the dielectric permittivity of a single-layer SrTiO3 thin film decreases with increasing thickness, and that incorporation of intermediate AlFeO3 layers into an SrTiO3 /AlFeO3 heterostructure mitigates this suppression of dielectric properties. We proposed two temperature-dependent mechanisms that could contribute to this effect: thermal strain and the formation of polar nanoregions (PNRs). In this study, we used Raman spectroscopy to assess the possibility of PNR formation in single-layer SrTiO3 films (50 and 250 nm thick) and in a multilayer heterostructure 5×[50 nm SrTiO3 + 50 nm AlFeO3. Our results show that the spectra of SrTiO3-containing structures exhibit telltale signs of PNR formation: the presence of symmetry-forbidden first-order modes and an asymmetric shape of the TO2 mode. Heterojunction ; Raman spectroscopy ; Polar ; Dielectric ; Permittivity ; Spectroscopy Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Semiconductor materials and devices
Authors: Jing Tang | Benjamin J. Lawrie | Mouyang Cheng | Yueh‐Chun Wu | Huan Zhao | Dejia Kong | Ruiqi Lu | Ching-Hsiang Yao | Zheng Gai | An‐Ping Li | Mingda Li | Xi Ling
Source: ArXiv.org (preprint, 2025-04-15)
Field: Materials Science — Materials Chemistry

Raman Fingerprints of Phase Transitions and Ferroic Couplings in Van der Waals Material CuCrP$_2$S$_6$ CuCrP$_2$S$_6$ (CCPS), a type-II multiferroic material, exhibits unique phase transitions involving ferroelectric, antiferroelectric, and antiferromagnetic ordering. In this study, we conduct a comprehensive investigation on the intricate phase transitions and their multiferroic couplings in CCPS across a wide temperature range from 4 to 345 K through Raman spectroscopic measurements down to 5 cm$^{-1}$. We first assign the observed Raman modes with the support of theoretical calculations and angle-resolved polarized Raman measurements. We further present clear signatures of phase transitions from analyses of temperature-dependent Raman spectral parameters. Particularly, two low-frequency soft modes are observed at 36.1 cm$^{-1}$ and 70.5 cm$^{-1}$ below 145 K, indicating the antiferroelectric to quasi-antiferroelectric transition. Moreover, phonon modes hardening is observed when the temperature increases from 4 to 65 K, suggesting negative thermal expansion (NTE) and strong magnetoelastic coupling below 65 K. These findings advance the understanding of vdW multiferroic CCPS, paving the way for future design and engineering of multiferroicity in cutting-edge technologies, such as spintronics and quantum devices. Raman spectroscopy ; Multiferroics ; Phase transition ; van der Waals force ; Phonon ; Antiferromagnetism ; Spintronics ; Antiferroelectricity Thermal Expansion and Ionic Conductivity ; Heusler alloys: electronic and magnetic properties ; Multiferroics and related materials
Authors: E.A. Sanchez-Ramirez | Ramón Arellano‒Piña | M.A. Hernández-Pérez | S. Bello-Teodoro | Karol Karla García-Aguirre | J. Sastré‐Hernández | J. Aguilar‐Hernández
Source: Nanomaterials (article, 2025-12-19)
Field: Materials Science — Materials Chemistry

From Structure to Optics: The pH-Temperature Interplay in Aqueous Solution CdS Nanoparticles Cadmium sulfide (CdS) nanoparticles are classified as II-VI semiconductor materials, used in optoelectronic devices due to a band gap (E<sub>g</sub>). In this study, CdS nanoparticles were synthesized by the chemical precipitation method, and a systematic evaluation of pH (4.8-10.1) and temperature (50, 75, and 90 °C) was conducted. The effects of these variables were evaluated by UV-VIS spectroscopy, X-ray diffraction (XRD), and scanning electron microscopy (SEM). Results demonstrate that variables determine crystallite sizes (C<sub>s</sub>), cluster sizes, and optical properties. CdS crystallization is more affected by pH conditions than by temperature during synthesis; the change in peak intensity in 2θ = 24-29° suggests the formation of a cubic phase (alkaline conditions) and a transition to a hexagonal phase (acidic conditions). Higher temperature improves the quality of the nanoparticles, as evidenced by the reduction in intensity of the peaks associated with secondary materials. The synthesis conditions of CdS nanoparticles significantly affect E<sub>g</sub>, widening the range from 2.21 to 2.40 eV. Both temperature and pH conditions change the size of nanoparticles and clusters. Acid conditions promote the formation of rounded and uniform nanoparticles, while alkaline conditions form the largest crystals of CdS. These findings are useful for developing electronic devices that require different semiconductor profiles. Cadmium sulfide ; Nanoparticle ; Crystallite ; Band gap ; Aqueous solution ; Semiconductor ; Precipitation ; Crystallization ; Hexagonal phase Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Polymer Nanocomposite Synthesis and Irradiation
Authors: R. David Britt | Zikri Hasanbasri | Shasha Qiu | Guodong Rao | Amanda Caceres | Erica Debley | Pan Pan | Yuan Zheng | Ying Li | Jinjun Feng | Elizabeth M. Nolan | Marie C. Heffern | Paul Stucky | Neville C. Luhmann
Source: Research Square (preprint, 2025-09-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Very high frequency (263 GHz) pulse EPR spectroscopy of high spin transition metal centers Electron paramagnetic resonance ; Pulsed EPR ; Spectroscopy ; Amplifier ; Spectrometer ; Spectral line ; Pulse (music) ; Analytical Chemistry (journal) Magnetism in coordination complexes ; Electron Spin Resonance Studies ; Advanced NMR Techniques and Applications
Authors: Thomas Pickl | Patrick Mollik | Markus R. Anneser | Florian Sixt | Korbinian Geißer | Oksana Storcheva | Dominik P. Halter | Alexander Pöthig
Source: ChemRxiv (preprint, 2025-02-10)
Field: Chemistry — Organic Chemistry

Endohedral Coordination of Bulky Substrates in Metalloenzyme-like Organometallic Nanotubes Artificial receptors inspired by metalloenzymes share three key properties: a structurally flexible cavity, substrate binding via metal–ligand coordination, and metal-based redox activity. Herein, we report an organometallic nanotube with such features based on our supramolecular pillarplex platform, with eight CuI centers integrated in its cavitand walls. The structurally adaptable cavity of this recep-tor enables the endohedral coordination of tetrahydrofuran (THF) as a hydrophilic model substrate with remarkable binding affinity de-spite a steric mismatch between the host and guest. Evidence from SC-XRD, 1H NMR titration in aqueous solution, and DFT modelling confirms that metal–ligand coordination governs substrate binding. Electrochemical analysis of a derived rotaxane reveals metal-centered redox activity. Steric effects ; Supramolecular chemistry ; Ligand (biochemistry) ; Chemistry ; Cavitand ; Metal ; Substrate (aquarium) ; Tetrahydrofuran ; Combinatorial chemistry ; Redox ; Coordination complex ; Stereochemistry ; Crystallography ; Inorganic chemistry ; Organic chemistry ; Crystal structure ; Receptor Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Boron Compounds in Chemistry
Authors: Dominik M. Florjan | Piotr Radomski | Maciej J. Szary
Source:  (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

TP26 - Vacancy-Engineered MoS2 for Selective CO Sensing: A DFT Perspective on Intercalation Molecular intercalation holds significant implications for utilizing 2D materials in applications like gas detection and catalysis, yet it remains unexplored.Using density functional theory (DFT), this study investigates the intercalation of CO and CO 2 into MoS 2 and the role of sulfur vacancies.CO intercalation is unfavorable in pristine MoS 2 , while CO 2 intercalation is marginally favorable at high coverages.Sulfur vacancies enable selective CO intercalation by incorporating CO into vacancy sites, facilitating catalytic CO-to-CO 2 conversion without affecting CO 2 intercalation.This highlights the potential of defect engineering in MoS 2 for gas detection and catalytic applications. Perspective (graphical) ; Intercalation (chemistry) ; Density functional theory ; Carbon fibers ; Mechanism (biology) 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; Graphene research and applications
Authors: Ilya Popov | Petros Panagis Filippatos | Shayantan Chaudhuri | Andrei L. Tchougréeff | Katherine Inzani | Elena Besley
Source: Journal of Materials Chemistry C (article, 2025-12-24)
Field: Materials Science — Materials Chemistry

Multiplet structure of chromium( <scp>iii</scp> ) dopants in wide band gap materials The performance of electronic structure methods in describing the multiplet structure of strongly correlated Cr( iii ) dopants in α-Al 2 O 3 (a), AlB 4 O 6 N (b), and BeAl 2 O 4 at (c) C s - and (d) C i -symmetrized sites is assessed. Multiplet ; Dopant ; Band gap ; Doping ; Electronic structure Copper-based nanomaterials and applications ; Heusler alloys: electronic and magnetic properties ; 2D Materials and Applications
Authors: Tian Tang | Zhisheng Gao | Minqiang Mai | Mingxing Gao | Xin Xu | Yihong Liu | Wei Lan | Yuqi Hou | Jie Su | Yi Qiu | Dongdong Zhang | Xiaoyu Zhao | Tao Ye | Ruimao Hua | Yuming Yu
Source: Advanced Optical Materials (article, 2025-10-26)
Field: Materials Science — Materials Chemistry

Charge Transfer Mediated Spin‐Flipping for Harvesting Triplet Exciton in D‐A Corannulene Dyes Abstract Corannulene ( Cor ) possesses an unique curved conjugated structure and remarkable photoelectric properties, yet its application is hindered by low triplet exciton utilization and unclear decay pathway regulation. This study proposes a strategy to regulate the spin‐flipping process by precisely alignment of charge transfer (CT) state energy levels for enhancing triplet excitons harvesting in Cor . An electron donor−acceptor dye ( Cor‐PTZ ) with phenothiazine (PTZ) donor and Cor acceptor is constructed. Cor‐PTZ demonstrates thermally activated delayed fluorescence (TADF) emission with a small singlet‐triplet energy gap, enabling fast spin‐flipping for harvesting triplet excitons to support a maximum external quantum efficiency of 18.5% in OLEDs. Selective sulfur oxidation in Cor‐PTZ yields Cor‐PTZ‐O X (X = 1, 2) , which show elevated CT energy levels. This elevation suppresses reversed intersystem crossing, switching the dominant emission pathway from TADF to room‐temperature phosphorescence (RTP). Nanosecond transient absorption spectroscopy and density functional theory calculation confirm that the low‐lying triplet states are delocalized 3 CT state in Cor‐PTZ whereas the localized triplet state on Cor unit in Cor‐PTZ‐O X (X = 1, 2) . This work reveals that the energy positioning of CT states dictates the spin‐flipping, offering a general molecular design strategy for efficient triplet exciton utilization in curved polycyclic aromatic hydrocarbon systems. Intersystem crossing ; Phosphorescence ; Exciton ; Delocalized electron ; Ultrafast laser spectroscopy ; Triplet state ; Density functional theory ; Acceptor ; Spectroscopy Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research ; Organic Light-Emitting Diodes Research
Authors: Levente Csóka | Bunsho Ohtani
Source: Polymers (article, 2025-09-20)
Field: Materials Science — Biomaterials

Integrating Photon-Based Techniques to Probe Structural and Phonon Dynamics in Bacterial Cellulose Bacterial cellulose, a biopolymer synthesised by microorganisms, exhibits remarkable structural, optical, and electronic properties. This study utilised a range of photon- and electron-based techniques, including X-ray diffraction, proton nuclear magnetic resonance (<sup>1</sup>H-NMR), photoacoustic spectroscopy, and scanning electron microscopy, to thoroughly characterise BC. While XRD and NMR directly employ photons to probe the structure and composition, PAS indirectly converts absorbed photons into phonons to evaluate optoelectronic features. SEM revealed a dense nanofibrillar network with fibrils measuring 10-75 nm in diameter. XRD confirmed the crystalline nature of BC, identifying characteristic peaks associated with cellulose Iα. <sup>1</sup>H-NMR relaxation analysis differentiated between the ordered and disordered cellulose regions. PAS determined an optical bandgap of 2.97 eV and identified defect states between 3.6 and 2.9 eV, including a prominent peak at 3.35 eV, likely resulting from oxygen vacancies, hydroxyl modifications, or UV-induced rearrangements. These defects modify BC's electronic structure, suggesting potential for bandgap engineering. The integration of these complementary techniques provides a multidimensional understanding of BC's morphology, crystallinity, and electronic behaviour, underscoring its potential in bioelectronics, advanced composites, and biomedical applications. Bacterial cellulose ; Band gap ; Phonon ; Electronic structure ; Electron paramagnetic resonance ; Cellulose ; Proton ; Relaxation (psychology) Advanced Cellulose Research Studies ; Electrohydrodynamics and Fluid Dynamics ; Polysaccharides and Plant Cell Walls
Authors: Abdul Rashid Abdul Rahman | Muhamad Faiz Md Din | Nur Sabrina Suhaimi | Fauzun Abdullah Asuhaimi | Maslina Mohd Ariffin | Mardhiah Hayati Abd. Hamid@Sidek | Nurul Izzatul Akma Katim
Source: Semarak Proceedings of Applied Sciences and Engineering Technology (article, 2025-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Role of First and Second Order Phase Transitions in MnCoGe-Based Compounds: Implications for Magnetic Refrigeration Technology This review presents a comprehensive analysis of MnCoGe-based compounds and their potential for magnetic refrigeration applications, focusing on the phase transitions and magnetocaloric properties of these materials. MnCoGe-based alloys exhibit both first and second-order phase transitions, with first-order transitions delivering large magnetic entropy changes (ΔSM) but also suffering from thermal hysteresis. Second-order transitions, though offering smaller entropy changes, provide improved thermal stability and reduced hysteresis, making them suitable for continuous operation. Compositional tuning, through the addition of elements such as Si, Al, and Fe, has been shown to optimize the magnetocaloric performance of these materials, particularly by tailoring the transition temperature to practical levels. Performance evaluation highlights the significant cooling capacities of MnCoGe-based compounds, indicating their potential for energy-efficient and environmentally friendly magnetic refrigeration systems. The paper concludes with recommendations for future research, emphasizing the need for further optimization of material properties and the development of scalable synthesis methods for industrial applications. Refrigeration ; Order (exchange) ; Phase (matter) ; Magnetic refrigeration ; Computer science ; Materials science ; Business ; Engineering ; Mechanical engineering ; Magnetic field ; Physics ; Magnetization ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; ZnO doping and properties ; Heusler alloys: electronic and magnetic properties
Authors: Rofiul Islam Rofi
Source: Preprints.org (preprint, 2025-02-11)
Field: Materials Science — Polymers and Plastics

Optimizing Sisal-Cotton Fiber Blends: Enhancing Strength, Durability, and Sustainability Blending natural fibers enhances textile properties by combining their strengths. This study explores various ratios of sisal and cotton fibers to determine the optimal blend for strength, durability, and flexibility. Cotton provides softness and comfort, while sisal contributes high tensile strength and wear resistance. The blending process included opening, carding, drawing, combing, roving, and spinning. Tests conducted on tensile strength, moisture absorption, durability, and surface morphology revealed that a 40:60 sisal-cotton blend improved strength by 20% while maintaining flexibility. Higher sisal content increased tensile strength but reduced softness and moisture absorption. These findings suggest that optimized fiber blending can enhance both the sustainability and performance of textiles. SISAL ; Durability ; Sustainability ; Fiber ; Materials science ; Business ; Composite material Textile materials and evaluations ; Natural Fiber Reinforced Composites ; Dyeing and Modifying Textile Fibers
Authors: A. B. Hemavathi | Hunglur Umesh Hebbar | Akhil Babu | Ajazpasha Adeebpasha | N. Amrutha | M.C. Madhusudhan
Source: Polymer International (article, 2025-07-04)
Field: Materials Science — Biomaterials

Preparation and characterization of nanosilica‐incorporated starch/k‐carrageenan active food packaging film functionalized by <i>eucalyptus</i> oil Abstract The growing environmental concerns regarding usage of conventional petroleum‐based plastics have prompted the investigation of sustainable and biodegradable alternatives for food packaging applications. The present research focuses on the development and characterization of flexible food packaging films based on starch and k‐carrageenan, plasticized with mixed bio‐plasticizers like glycerol, castor oil, mannitol, sorbitol and xylitol. Starch, a natural polymer obtained from renewable resources, offers a promising base for the development of biodegradable films. However, native starch films tend to be highly brittle and moisture‐sensitive, which limits their direct practical applications. To overcome these limitations, plasticizers are added to enhance the flexibility and overall performance of the films. The nanosilica isolated from industrial waste was included to reinforce the plasticized films and to improve the mechanical strength and barrier properties. To give additional antimicrobial functionality, eucalyptus essential oil was incorporated. The addition of mixed bio‐plasticizers enhanced the flexibility almost eightfold. Fourier transform infrared spectroscopy analysis of films provided detailed insights into the chemical interactions and structural integrity of the modified starch films, ensuring that the plasticizers and essential oil were effectively integrated. The water contact angle of the modified film was 84° as compared to 38° for pristine starch films. The water vapor transmission rate analysis showed an improvement (about fivefold) in barrier property of the developed films. The results demonstrated that the starch/k‐carrageenan film modified with selected plasticizers, nanosilica and essential oil exhibited significantly improved mechanical properties, flexibility, moisture resistance and antimicrobial efficacy. © 2025 Society of Chemical Industry. Food packaging ; Starch ; Carrageenan ; Materials science ; Characterization (materials science) ; Active packaging ; Polymer science ; Chemical engineering ; Food science ; Composite material ; Chemistry ; Nanotechnology ; Engineering Nanocomposite Films for Food Packaging ; Food composition and properties ; biodegradable polymer synthesis and properties
Source: ARPN Journal of Engineering and Applied Sciences (article, 2025-11-15)
Field: Materials Science — Polymers and Plastics

Statistical analysis of glass fibre epoxy composites reinforced with rice waste The utilization of natural waste-based materials in engineering has garnered growing interest due to their environmental sustainability and material efficiency. This study quantitatively investigates the effect of rice waste as filler on the mechanical properties of glass fibre epoxy hybrid composites. The experimental design includes the fabrication of composite samples with varying rice waste filler content (10%, 40%, 50%, and 70% by weight), produced via the hand lay-up technique. Specimens were machined to ASTM standards using a CNC router. Mechanical characterization was conducted through tensile, flexural, and impact testing, generating quantitative performance data. Statistical analysis, including Analysis of Variance (ANOVA) and regression modeling, was performed using Minitab software to assess the significance of rice waste content on mechanical responses. Results indicate statistically significant effects of filler ratio on tensile strength (p &lt; 0.05), flexural strength (p &lt; 0.05), and impact resistance (p &lt; 0.05). The optimal filler content was identified based on multi-response optimization criteria, balancing mechanical performance across all tests. These findings support the viable integration of agricultural waste in structural composite materials and provide a statistically robust foundation for future material development. Filler (materials) ; Ultimate tensile strength ; Flexural strength ; Epoxy ; Statistical analysis ; Composite number ; Glass fiber ; Agricultural waste Natural Fiber Reinforced Composites ; Scientific and Engineering Research Topics ; Aluminum Alloys Composites Properties