jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mariana de Brito Ferraz | Claudia Zlotea | Walter José Botta Filho | Guilherme Zepon
Source: ACS Sustainable Resource Management (article, 2025-04-29)
Field: Materials Science — Materials Chemistry

Hydrogen Storage Properties of the Ti<sub>18</sub>V<sub>24</sub>Nb<sub>23</sub>Cr<sub>33</sub>Al<sub>2</sub> Multicomponent Alloy Using Ti6V4Al Alloy Scraps as Feedstock Material Hydrogen storage in metal hydrides has been extensively studied due to their capacity to reversibly absorb hydrogen under relatively low pressures. Multicomponent alloys, especially those of the Ti-V-Nb-Cr system, have garnered significant attention because of the possibility of fine-tuning the hydrogen storage properties by compositional control. However, most of the investigations on multicomponent alloys rely on high-purity elements as feedstock materials, which can have a substantial environmental impact due to the energy-intensive processes required to achieve such purity levels. In this work, we propose an alternative approach by utilizing Ti6Al4V alloy (ASTM F136) scraps from the biomedical industry as feedstock material to produce Ti18Nb23V24Cr33Al2. The alloy was synthesized by using an arc-melting process, combining Ti6Al4V scraps with other pure elements. Structural analysis using X-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed the formation of a microstructure composed predominantly by a body-centered cubic (BCC) solid solution with a small micro segregation providing additional microstructural insights. The Ti18Nb23V24Cr33Al2 alloy exhibited a hydrogen storage capacity of 2.75 wt % H2 with room temperature reversibility, presenting hydrogen storage properties comparable to those of a (TiVNb)65Cr35 alloy produced only from high-purity elements. Alloy ; Hydrogen storage ; Materials science ; Hydrogen ; Metallurgy ; Chemistry Hydrogen Storage and Materials ; Intermetallics and Advanced Alloy Properties ; MXene and MAX Phase Materials
Authors: Ye Kuang | Junhao Xu | Guangli Shi | Tengbo Hu | Xian Wang | Bo Li | Liang Yu | Panpan Qin | Wen Zeng | Hao Wang | Longhai Shen | Yiwei Wang
Source: Journal of Alloys and Compounds (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Influence of Ho3+ and Yb3+ concentration distributions on Ce3+-fine-tuned upconversion luminescence in highly doped core–multi-shell upconversion nanoparticles Photon upconversion ; Luminescence ; Doping ; Materials science ; Core (optical fiber) ; Nanoparticle ; Shell (structure) ; Optoelectronics ; Nanotechnology ; Composite material Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Luminescence and Fluorescent Materials
Authors: Orlando D. C. C. de Azevedo | Paul I. P. Elliott | Christopher D. Gabbutt | B. Mark Heron | Paul A. Scattergood
Source: Dyes and Pigments (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

Photochromic fine-tuning of naphthopyrans through rhenium(I) coordination: Insights into photochromism and emission switching This study reports the synthesis, characterisation and photophysical investigation of a series of rhenium(I)-pyridyl-substituted naphthopyran complexes, fac -[Re(NˆN)(CO) 3 (NP)]PF 6 , with a focus on how Re(I) coordination fine-tunes the photochromic properties of the naphthopyran (NP) ligands. Additionally, this study describes how the photochromic reaction notably enables reversible photoswitching of the complexes’ emissive behaviour. The Re(I) complexes were readily obtained via ligand substitution (yields = 14–83%) and were fully characterised by FT-IR, HRMS and NMR. The absorption spectra revealed bathochromic shifts of the λ max compared to the NP precursors, with λ max values in the 356–386 nm range. Upon UV irradiation, the Re(I) complexes exhibited remarkably enhanced photochromic properties compared to the NP precursors, including much faster colour transitions from colourless/pale yellow to yellow/orange/red hues (λ PSS = 422–500 nm), bathochromically shifted absorption bands (by 6–18 nm), significantly improved photocolourability (up to ∼10 2 -fold) and accelerated thermal bleaching kinetics. Photoluminescence studies revealed broad, diimine (NˆN)-sensitive emission bands with peak maxima centred in the 442–577 nm range, along with reversible phosphorescence quenching of up to 79% upon photochromic activation. These results highlight the potential of Re(I) coordination to finely tune the photochromic properties of naphthopyrans, offering exciting opportunities for the rational design of ultrafast, highly coloured, tunable photochromes with applications in ophthalmic lenses, molecular switches and smart materials. Additionally, Re(I) coordination enables dynamic control of phosphorescence, unlocking promising possibilities for light-responsive photonic devices. • Re(I) coordination enhances the photochromic properties of naphthopyrans, significantly boosting photocolourability and accelerating thermal bleaching. • Faster PSS generation and bathochromic shifts of both λ max and λ PSS are achieved upon Re(I) coordination with naphthopyrans. • Photoquenching of 3 MLCT emission upon photochromic activation enables reversible modulation of phosphorescence. Photochromism ; Rhenium ; Photochemistry ; Chemistry ; Coordination complex ; Materials science ; Inorganic chemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Porphyrin and Phthalocyanine Chemistry ; Molecular Sensors and Ion Detection
Authors: Xin Fan | Wenhao He | Z. L. Zhang | Beibei He | Yan‐Wen Lin | Qinsheng He | Liang‐Feng Huang | Siming Ren | Zhibin Lu | Jibin Pu | Qunji Xue
Source: Communications Materials (article, 2025-07-23)
Field: Materials Science — Materials Chemistry

Enhancing irradiation tolerance and inducing superlubricity in MoS2/W multilayer film exposed to atomic oxygen Molybdenum disulfide (MoS2) is a ubiquitous lubricant for use in outer space. Here, we present a MoS2/W nano-multilayer film engineered through precise structural optimization by fine-tuning sputtering parameters. This architecture, featuring alternating metallic W layers and highly oriented MoS2 layers, restricts oxidation depth to less than 25 nm (2.7×1021 atoms·cm−2)—just one-23rd of that observed in composite structure—outperforming previously reported space lubricants. Intriguingly, the metal oxide nanoparticles formed during atomic oxygen irradiation further reduce friction, enabling robust superlubricity with a friction coefficient of ~0.008. Our approach, bolstered by theoretical calculations and experiments, elucidates that this achievement is facilitated by the dual strengthening of the nano-multilayer structure and the in-situ generation of high-concentration, small-sized oxide nanoparticles at the contact interface. These findings provide invaluable insights into the design of irradiation-resistant and durable lubricating materials for space applications. MoS2 is an attractive lubricant for space-based applications, yet suffers from degradation by atomic oxygen in low Earth orbit. Here, a MoS2/W multilayer film exhibits oxidation resistance and sustained super lubricity, offering a lubrication solution for aerospace applications. Irradiation ; Oxygen ; Materials science ; Chemistry ; Physics Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; 2D Materials and Applications
Authors: Fangyuan Zhang | Xiaosen Wang | Shilin Zhang | Xiaoqing Cao | Qiang He | Li Lü
Source: Coatings (article, 2025-05-21)
Field: Materials Science — Surfaces, Coatings and Films

The Influence of Anisotropic Microstructures on the Ice Adhesion Performance of Rubber Surfaces Anti-icing and de-icing technologies are crucial in modern aviation, with optimising ice adhesion performance on material surfaces being a key challenge. This study proposes a straightforward method for fabricating hydrophobic silicone rubber surfaces using a mesh to construct microstructures. The influence of microstructure size and anisotropy on surface wettability and ice adhesion performance is systematically investigated. The experimental results demonstrate that introducing microstructures significantly enhances the hydrophobicity of silicone rubber surfaces, achieving a maximum static contact angle of 149.3 ± 1.3°. For microstructures with identical shapes, dimensional variations affect surface roughness and functional performance. Although the structure with the most significant dimension (600#-SR) exhibits the highest surface roughness, smaller structures (e.g., 1400#-SR) demonstrate superior hydrophobicity and lower ice adhesion strength, likely due to enhanced air entrapment and reduced effective solid–liquid and solid–ice contact areas. Furthermore, due to anisotropic microstructures, a marked directional difference in ice adhesion strength is observed: the lowest strength in the X direction is 38.6 kPa, compared to 63.3 kPa in the Y direction. Fine-tuning the size and configuration of microstructures effectively minimises the ice adhesion strength and enables targeted optimisation of surface properties. This research offers theoretical support for developing innovative, energy-efficient materials with superior anti-icing properties and provides new insights for crafting solutions tailored to various anti-icing needs. Materials science ; Microstructure ; Adhesion ; Natural rubber ; Composite material ; Anisotropy ; Optics ; Physics Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Adhesion, Friction, and Surface Interactions
Authors: Yisen Huang | Chuxiang Zhou | Quan Yuan | Xiaofeng Chi | Wei‐Yi Ding | Liwei Yan | Huawei Zou | Yang Chen
Source: Polymer Degradation and Stability (article, 2025-08-29)
Field: Materials Science — Materials Chemistry

Phase structure engineering of nanostructural silicone-phenolic hybrids toward excellent ablation-resistance Silicone ; Materials science ; Ablation ; Phase (matter) ; Composite material ; Nanostructure ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering ; Aerospace engineering Diamond and Carbon-based Materials Research ; Laser Material Processing Techniques ; Silicon Nanostructures and Photoluminescence
Authors: Harry Morris Rodriguez | Simone Ciampi
Source: Langmuir (article, 2025-10-14)
Field: Chemistry — Electrochemistry

Metal-Enhanced Fluorescence via Spacer-Free and Electrogenerated Nanomaterials at Oil-Fouled Electrodes Fluorescence-based imaging and assays are essential in biomedical diagnostics, environmental monitoring, and materials science. The capabilities of these techniques are further expanded via metal-enhanced fluorescence (MEF), which exploits plasmonic interactions to amplify emission signals and reduce photobleaching. However, the broad implementation of MEF is hindered by the need of a fine-tuned spacer around the metal nanoparticles to ensure optimal metal-to-fluorophore separation. Here, we demonstrate spacer-free MEF through nanomaterials that are electro-generated in a reactor consisting of an aqueous tetrachloroauric acid-fluorescein solution in contact with an ITO-glass working electrode that is strategically fouled with insulating oil droplets. Spectroscopic data indicate that the 1:4 complexation of Au(III) with zwitterionic fluorescein is critical to achieve the nanoparticle morphology that leads to optimal MEF. Microscopy data reveal that the application of an appropriate reduction potential to the reactor results in current-heterogeneity-induced convection toward the insulator-electrode-electrolyte interface (triple-point), thereby generating arrays of suitably spaced nanoparticle-fluorophore complexes and, consequently, a characteristic MEF "ring". More importantly, we report a maximum bulk fluorescence enhancement of 115%, which we attribute to potential-dependent nanoparticle growth and hyperbranching. This study lays the groundwork for spacer-free MEF and it advances the understanding of hydrophobic effects. Nanomaterials ; Nanoparticle ; Fluorescence ; Electrode ; Aqueous solution ; Plasmon Electrochemical Analysis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Electrochemical sensors and biosensors
Authors: Thanasee Thanasarnsurapong | Suchanuch Sringamprom | Pakpoom Reunchan | Weekit Sirisaksoontorn | Sirichok Jungthawan | Piyanooch Nedkun | Jariyanee Prasongkit | Adisak Boonchun
Source: Talanta Open (article, 2025-01-21)
Field: Materials Science — Materials Chemistry

Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations • Penta-BCP monolayer, analyzed via DFT, shows strong adsorption of toxic gases (CO, NO, NO 2 ) with chemisorption energies of − 0.99 to − 1.50 eV. • Demonstrates excellent selectivity, with weak interaction toward non-toxic gases like H 2 , N 2 , CO 2 , and CH 4 . • Recovery times for toxic gases, especially NO, are significantly faster than similar materials like penta-BCN and improve with increased temperatures. • External electric fields fine-tune adsorption energies, boosting sensor performance for specific applications. • Compared to other 2D materials, penta-BCP stands out as a high-performance, reversible, and reusable gas sensor. Rapid and accurate detection of toxic gases remains important for industrial safety and environmental well-being. This study examines the potential of penta-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). Penta-BCP exhibits strong and selective interactions with specific toxic gas molecules, including CO, NO, and NO 2 . This results in the remarkable ability to readily capture these harmful gases while demonstrating minimal interaction with non-toxic counterparts such as H 2 , N 2 , CO 2 , and CH 4 , underlining its exceptional selectivity. Furthermore, penta-BCP has a significantly shorter recovery time for NO and NO 2 gases compared to penta-BCN, which has a similar structure. These findings collectively position penta-BCP as a frontrunner for the next generation of toxic gas sensors, paving the way for enhanced environmental monitoring and improved public health protection. Monolayer ; Toxic gas ; Chemistry ; Environmental chemistry ; Computational chemistry ; Materials science ; Nanotechnology 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: M. T. Siles Cordero | John Christopher Agustin | Renato Salas Alfaro | John Rey Caoile | Allyssa Jane Ercilla | Rich Jhon Paul Latiza | Alex Ferreira Evangelista | Reibelle Raguindin | Rugi Vicente C. Rubi
Source: Emergent Materials (article, 2025-06-16)
Field: Materials Science — Polymers and Plastics

Lacustrine agroforestry waste-derived coconut shell nanobiochar impregnated with chocolate mint extract for antimicrobial textile applications Textile ; Antimicrobial ; Coffee grounds ; Traditional medicine ; Pulp and paper industry ; Food science ; Agroforestry ; Chemistry ; Environmental science ; Geography ; Engineering ; Medicine ; Archaeology ; Organic chemistry Natural Fiber Reinforced Composites ; Coconut Research and Applications ; Advanced Cellulose Research Studies
Authors: Jeongwon Kim | Hyun‐Min Kim | Seungyong Shin | Yang‐Hee Kim | Heesun Yang | Ho Seong Jang
Source: ACS Applied Nano Materials (article, 2025-09-22)
Field: Materials Science — Materials Chemistry

Sub-Nanometer ZnS Shell-Controlled Warm-to-Cool White Color-Tunable CuGaS<sub>2</sub> Quantum Dots for White Light-Emitting Diodes CuGaS2 (CGS) quantum dots (QDs) have garnered significant attention as white light-emitting materials for lighting and display applications, especially owing to their white color emission characteristics, arising from their broad photoluminescence (PL) and multiple recombination centers. However, a synthetic strategy for balancing the charge carriers in multiluminescent centers remains unresolved. Herein, we report white light-emitting CGS/ZnS/ZnS/ZnS (CGS/3ZnS) QDs with a broad-band PL property, which exhibits dual internal band centers. We adopt ZnS shell engineering with sub-nanometer thickness growth to balance the carrier distributions of CGS defect states, enabling the precise tuning of wide PL spectral bands. Additionally, the relative intensities of two PL band centers are controlled by adjusting the shell formation temperature, thus enabling fine-tuning of warm and cool white light emission. A series of white light-emitting CGS/3ZnS QDs is applied as the emission layer of an electroluminescence device, which results in white light emission with a maximum luminance of 1,285 cd/m2, an external quantum efficiency of 1.72%, high color rendering indices from 87 to 92, and highly tunable correlated color temperatures ranging from 5,900 to 18,200 K. This achievement provides guidance for the development of emerging white light sources. Quantum dot ; Photoluminescence ; Electroluminescence ; Color rendering index ; Diode ; White light ; Light-emitting diode ; Luminance Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; ZnO doping and properties
Authors: Pakawat Toomjeen | Unnop Srikulwong | Adulvit Chuaephon | Witthawat Phanchai | Cherdpong Choodet | Theerapong Puangmali
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Molecular engineering of gold nanocluster properties <i>via</i> peptide ligand charge state and topological modulation The functionalization of gold nanoclusters (AuNCs) with peptides offers a promising strategy for tuning their electronic and optical properties, making them suitable for applications in bioimaging, sensing, and photodynamic therapy. However, the influence of peptide structure, charge state, and length on ligand-to-metal charge transfer (LMCT) and electronic transitions is not yet fully comprehended. In this study, we employ density functional theory (DFT) calculations to systematically investigate the role of linear and cyclic peptides in modulating the optical and electronic properties of AuNCs. In addition, interfragment charge transfer (IFCT) analysis is performed to quantify the charge redistribution between the peptide ligands and the AuNC core. Our findings reveal that zwitterionic peptides exhibit the most significant LMCT, leading to red-shifted absorption peaks and enhanced charge delocalization, while canonical and cyclic peptides display more localized electronic states with reduced charge transfer. Moreover, longer peptide chains, particularly in zwitterionic forms, facilitate increased electronic coupling with the AuNC core, amplifying their optical response. Despite variations in the peptide structure, the AuNC core remains structurally stable, ensuring consistent ligand-core electronic interactions. The IFCT results further confirm that peptide length and structural forms strongly influence charge transfer dynamics, with tetrapeptides exhibiting greater charge redistribution compared to tripeptides. These insights provide a fundamental foundation for the rational design of peptide-functionalized AuNCs with tailored optical and electronic properties. The ability to fine-tune the peptide structure to optimize charge transfer makes these nanoclusters highly promising for biomedical applications, including fluorescence imaging, targeted drug delivery, and molecular sensing. This study advances our understanding of the interactions between peptides and AuNCs and provides the basis for future experimental validation and application-driven modifications. Modulation (music) ; Ligand (biochemistry) ; Charge (physics) ; State (computer science) ; Topology (electrical circuits) ; Molecular engineering ; Materials science ; Nanoclusters ; Nanotechnology ; Chemical physics ; Physics ; Chemistry ; Computer science ; Quantum mechanics ; Engineering ; Electrical engineering ; Receptor Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Purbasha Maji | Ajay Haridas | Titash Mondal | Kinsuk Naskar
Source: ACS Applied Polymer Materials (article, 2025-03-03)
Field: Materials Science — Polymers and Plastics

Electro-thermally Responsive Shape-Memory SEBS Composites with Enhanced Performance through Integration of Myristoylated Cellulose Nanofibers and Silver Nanowires Segmented styrenic block copolymers, such as poly(styrene-b-ethylene-butylene-b-styrene) (SEBS), exhibit temperature-sensitive mechanical properties that can be fine-tuned, making them highly promising for shape-memory applications. So far, the addition of crystalline materials not only enhanced the shape memory via solid-to-liquid transition but also increased the risk of leakage during repeated cycles. To address this issue, we explored the self-assembly phenomenon of acylated cellulose as a phase-change material (PCM). They work as a stable PCM when they are grafted onto the cellulose surface. We improved the shape-memory performance of SEBS by incorporating myristoylated cellulose nanofibers (MCN) with a DS of 2.4 into the matrix and systematically investigated how varying the MCN content affects the mechanical properties, torsional shape memory, and residual strain of SEBS. The addition of MCN enhanced the dynamic mechanical properties, reduced the residual strain, and facilitated the formation of an additional crystalline phase within SEBS. The crystalline phase showed a melting temperature, Tm, of 64–66 °C. The optimized SEBS/MCN composite demonstrated 92.6% thermoresponsive shape fixity and 92.8% shape recovery across three cycles. To achieve an electrically driven shape-memory effect, we further doped the composite with silver nanowires (AgNWs). The final composite demonstrated excellent electro-thermal heating, reaching 80 °C within 30 s. It achieved 75% shape recovery within 5 min at just 8 V. This electro-thermal shape-memory composite is well suited for applications in aerospace, smart grippers, actuators, and soft robotics. Nanofiber ; Shape-memory alloy ; Materials science ; Composite material ; Cellulose ; Nanowire ; Nanotechnology ; Chemical engineering Polymer composites and self-healing ; Polydiacetylene-based materials and applications ; Conducting polymers and applications
Authors: Yi Wu | Jiawan Wei | Qiuli Fang | Pengzhai Li | Kai Sun | Yanan Zhang | Yin Zhang
Source: Ceramics International (article, 2025-05-30)
Field: Chemistry — Inorganic Chemistry

Synthesis of LaPO4 based high near-infrared reflective yellow pigment by rational design Ca/V ratio to regulate bandgap Materials science ; Infrared ; Band gap ; Pigment ; Rational design ; Optoelectronics ; Optics ; Nanotechnology ; Organic chemistry ; Physics Pigment Synthesis and Properties ; Cultural Heritage Materials Analysis