jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cheng-Lung Yu | Yan-Cheng Lin | Sheng-Yuan Jhang | Jinbang Fu | Yi‐Chen Chen | Po−Liang Liu
Source: Sensors (article, 2025-01-18)
Field: Materials Science — Materials Chemistry

Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa2O4(111) via Ab Initio Studies This study investigates the surface energies and work function changes in ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces with different atomic terminations using ab initio density functional theory. It explores the interactions of gas molecules such as NO, NO<sub>2</sub>, and CH<sub>3</sub>COCH<sub>3</sub> with Ga-terminated, O-terminated, and Ga-Zn-O-terminated surfaces. This study reveals previously unreported insights into how O-terminated surfaces exhibit enhanced reactivity with NO, resulting in significant work function changes of +6.42 eV. In contrast, Ga-terminated surfaces demonstrate novel interactions with oxidizing gases, particularly NO<sub>2</sub>, with a notable reduction in work function change of -1.63 eV, offering potential gas sensor technology advancements. Particularly notable is the Ga-Zn-O-terminated surface, which presents mixed characteristics influenced by the interplay of oxygen and metallic elements (gallium and zinc), leading to substantial work function changes of +4.97 eV for NO and +1.82 eV for NO<sub>2</sub>, thereby significantly enhancing sensitivity. This study unveils the previously unexplored roles of Ga-Zn-O-terminated ZnGa<sub>2</sub>O<sub>4</sub> surfaces in optimizing semiconductor-based gas sensors, offering both oxidative and reductive potentials and making them versatile for diverse applications. Work function ; Density functional theory ; Oxidizing agent ; Ab initio ; Metal ; Semiconductor ; Molecule ; Gallium ; Reactivity (psychology) ; Chemical physics ; Kelvin probe force microscope ; Ab initio quantum chemistry methods ; Nanotechnology ; Chemistry ; Materials science ; Computational chemistry ; Atomic force microscopy ; Optoelectronics ; Organic chemistry ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials
Authors: D.S. Almeida | Diogo Dias | Frederico Castelo Ferreira | Teresa Esteves
Source: Gels (review, 2025-08-08)
Field: Materials Science — Biomaterials

Self-Healing, Electroconductive Hydrogels for Wound Healing Applications Electroconductive, self-healing hydrogels have surfaced as a versatile tool for advanced wound care applications, since they combine classic hydrogels' moist and biomimetic environment with the dynamic electrical responsiveness that can function as an accelerator of tissue repair processes. Recent advances report the automatic restoration of materials after mechanical disruption through various mechanisms, such as ionic or covalent bonds and supramolecular interactions. This property is crucial for biomaterials, as they are often applied in skin regions with high motility and, therefore, a high risk of breakage. By integrating within these networks compounds that are electrically active-polymers such as PEDOT:PSS or polypyrrole, or 2D nanomaterials such as graphene-it is possible to confer responsiveness to these hydrogels, which can lead to increases in fibroblast proliferation, antimicrobial properties, and angiogenesis. Furthermore, these biomaterials must have skin-mimicking mechanical properties and can also be loaded with drugs to improve their healing properties even further. This review synthesizes the chemistry behind the self-healing and electroconductive properties of these materials and expands on the available literature on this field and their biological outcomes, while also providing a look into the future of these promising materials, aiming at their integration in standard wound care strategies. Self-healing hydrogels ; Materials science ; Nanotechnology ; Wound healing ; Self-healing ; Skin repair ; Biomedical engineering ; Medicine ; Polymer chemistry ; Surgery Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Wound Healing and Treatments
Authors: A. Muhammad | S.S. Ng | Hock Jin Quah | Momin S.M. Abutawahina | M. Mâaza
Source: Optical and Quantum Electronics (article, 2025-06-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thickness dependence of optoelectronic properties of gallium oxide film deposited by electron beam evaporation technique In this study, the effects of β-Ga2O3 film thickness on morphological, topological, compositional, structural, optical, and optoelectronic properties were examined. The films were deposited onto sapphire and quartz substrates using electron beam evaporation. The surface roughness of the films was analyzed using atomic force microscopy, showing an increase from 2.70 nm to 5.03 nm as the film thickness increased. The grain size transitioned from sparse, tiny grains to a more uniform distribution of slightly larger grains, as revealed by field emission scanning electron microscopy. The presence of gallium and oxygen atoms was confirmed through energy-dispersive X-ray spectroscopy. The films showed β-Ga2O3 polycrystalline structures as confirmed by X-ray diffraction analysis. The inter-planar spacing and crystallite size increased from 6.67 to 10.74 nm as film thickness increased. In contrast, the energy band gap decreased from 5.12 eV to 4.87 eV. The optical density, skin depth, optical sheet resistance, and thermal emissivity were in the order of 0–3, 102 cm, 10–7 Ωm2, and 10–12, respectively. The study also revealed that the optoelectronic parameters such as optical density, refractive index, packing density, dispersive energy, single oscillator energy, charge carrier concentration, plasma frequency, relaxation time, optical conductivity and resistivity increased with the thickness of the films. In contrast, other parameters such as skin depth, absorption coefficient, extinction coefficient, band gap energy, porosity, lattice dielectric constant, optical sheet resistance, and thermal emissivity decreased as the film thickness increased. Materials science ; Evaporation ; Electron beam physical vapor deposition ; Optoelectronics ; Electron ; Gallium ; Cathode ray ; Oxide ; Optics ; Beam (structure) ; Thin film ; Chemical vapor deposition ; Nanotechnology ; Physics Ga2O3 and related materials ; ZnO doping and properties ; GaN-based semiconductor devices and materials
Authors: Barbara Repič | Kristian Radan | Gregor Marolt | Andreja Benčan | Danjela Kuščer
Source: Materials Chemistry and Physics (article, 2025-01-29)
Field: Materials Science — Materials Chemistry

Effect of processing temperature on performance of screen-printed graphite electrodes Graphite thick films have been considered as an effective integrated working electrode in disposable electrochemical sensors for the on-site detection of pollutants in remote locations. The processing conditions of graphite thick films are not well documented, which hinders progress in their use. By combining profilometry, optical microscopy, X-ray powder diffraction, and Raman spectroscopy, we show that the structural development of graphite thick films strongly depends on the processing temperature. After thermal annealing of the screen-printed paste, the arrangement of the graphene layers improved and the organic components from the paste facilitated the fragmentation of the graphite grains. The resulting sheet resistance of the thick films decreases and contributes to a higher electron-transfer rate and thus to faster redox processes at the electrode surface. The elucidation of the relationship between processing and properties offers new opportunities to customise the properties of graphite thick films for a variety of applications requiring defect engineering. • Electrochemical response of screen-printed graphite films is tailored using the processing temperature. • Graphite undergoes fragmentation due to decomposition of the organic phase. • Graphene layers order above 650 °C. • Ordering of graphite films enhances the electrical conductivity and electrochemical response. Electrode ; Graphite ; Materials science ; Composite material ; Optoelectronics ; Nanotechnology ; Chemistry Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Seongeun Lee | Eunyeong Yang | Juyun Lee | Tae Yun Ko | Seon Joon Kim
Source: Advanced Materials (article, 2025-06-23)
Field: Materials Science — Materials Chemistry

Covalent Surface Modification of Hydrophobic Alkoxides on Ti <sub>3</sub> C <sub>2</sub> T <i> <sub>x</sub> </i> MXene Nanosheets Toward Amphiphilic and Electrically Conductive Inks MXenes have garnered significant interest for use in conductive inks, processed either in aqueous solutions or organic solvents following surface modification. However, maintaining their electrical conductivity during dispersion across a broad range of solvents, particularly non-polar ones, has proven challenging, limiting their potential applications as conductive dispersions. Here, a straightforward method is presented for synthesizing electrically conductive and amphiphilic MXenes via surface modification. Alkoxide groups, such as ethoxide and phenoxide, are covalently attached to Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene surfaces using a nucleophilic substitution mechanism, enabling stable dispersion in both polar and non-polar solvents. These alkoxide-functionalized MXenes exhibited an electrical conductivity of up to 2,700 S cm<sup>-1</sup> and dispersibility in non-polar solvents like toluene, surpassing previous modification approaches. Additionally, they demonstrate enhanced oxidative stability and excellent coating performance on substrates with varied surface energies. The electromagnetic interference (EMI) shielding films fabricated with these MXenes exhibited some of the highest performance among surface-modified MXenes and their composites, achieving shielding efficiency comparable to that of pristine Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene films, while offering significantly improved durability. These findings may contribute to the development of improved processing approaches for MXenes, paving the way for advancements in printable and wearable electronics while addressing key challenges in MXene processing and modification. MXenes ; Materials science ; Surface modification ; Chemical engineering ; Nanotechnology ; Graphene ; Mesoporous material ; Organic chemistry ; Chemistry MXene and MAX Phase Materials ; Electromagnetic wave absorption materials
Authors: Shudong Xiong | Peng Jiang | Yiming Wang | Yanling Li
Source: Physical review. B./Physical review. B (article, 2025-05-21)
Field: Materials Science — Materials Chemistry

Two-dimensional non–van der Waals niobium nitride nanosheets with high-temperature two-gap superconductivity The exploration of the superconductivity in two-dimensional materials has garnered significant attention due to their promising low-power applications and fundamental scientific interest. Here, we report some stable non--van der Waals ${\mathrm{Nb}}_{x}{\mathrm{N}}_{x+1}$ ($x=1$--4) monolayers derived from the NbN bulk exfoliated along the [001] direction, as identified through first-principles calculations. Among these monolayers, ${\mathrm{Nb}}_{2}{\mathrm{N}}_{3}$, which crystallizes in the $P\overline{6}m2$ symmetry, stands out with an exceptional superconducting transition temperature of 77.8 K, setting a new high-${T}_{c}$ benchmark for two-dimensional transition-metal nitrides and binary compounds. Our detailed analysis reveals that the strong superconductivity in ${\mathrm{Nb}}_{2}{\mathrm{N}}_{3}$ is driven by phonon modes dominated by N vibrations, with significant electron-phonon coupling contributions from N-$p$ and Nb-$d$ electronic states. Using the anisotropic Migdal-Eliashberg framework, we further determine the two-gap nature of the superconductivity in the ${\mathrm{Nb}}_{2}{\mathrm{N}}_{3}$ monolayer, characterized by pronounced electron-phonon coupling and anisotropic energy gaps. These results advance our understanding of superconductivity in two-dimensional transition-metal nitride and highlight their potential for nanoscale superconducting applications. Niobium nitride ; van der Waals force ; Superconductivity ; Niobium ; Materials science ; Condensed matter physics ; Nitride ; Nanotechnology ; Physics ; Metallurgy ; Quantum mechanics ; Layer (electronics) MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; Superconductivity in MgB2 and Alloys
Authors: Jibanjyoti Panda | Amilia Nongbet | Satya Kumar Avula | Debasis Nayak | Sarvesh Rustagi | Bibhu Prasad Panda | Yugal Kishore Mohanta
Source: Discover Sustainability (article, 2025-05-06)
Field: Materials Science — Materials Chemistry

Macro-fungi mediated nanoparticles for sustainable agriculture: recent advancement and future strategies The extensive use of pesticides and fertilizers in conventional farming practices has negative effects on both ecosystems and animals. Reduced usage of agrochemicals is essential to fulfil sustainable agriculture's goal of protecting ecosystems. The use of nanotechnology in farming has the potential to increase the efficiency of inputs while simultaneously reducing the adverse effects on agroecosystems through the proper use of nanoparticles (NPs). Because, bioaccumulation of NPs may case negative impact on ecosystem in term of toxicity. In this context, myco-nanotechnology possesses extensive agricultural applications, particularly in the formulation of innovative nano-agrochemicals. It substantially influences sustainable agriculture by enhancing agricultural output and diminishing the reliance on inorganic fertilizers, insecticides, and herbicides along with managing plant abiotic and biotic stress and enhancing agricultural performance. The domain of myco-nanotechnology has garnered considerable interest recently owing to the prospective applications of biosynthesized NPs sourced from mushrooms. The utilization of mushroom extracts is considered significant due to their substantial secretion of biomolecules and enzymes, which serve as effective reducing and stabilizing agents for the biogenic creation of diverse NPs via extracellular or intracellular methods. Although there is a wide variety of mushrooms found around the world, very few demonstrate their potential as nano-agroproducts for sustainable agriculture. Simultaneously, there are concerns that excessive NPs absorption may adversely impact human health and the sustainability of future agriculture. This article provides a brief review of the myco-synthesis of NPs and highlights the potential of mushroom-derived NPs for sustainable agriculture as fungi-mediated NPs. Additionally, this review opens up possibilities for the synthesis of a wide range of NPs based on mushrooms in the future and their application to sustainable agriculture. Macro ; Agriculture ; Business ; Sustainable agriculture ; Nanotechnology ; Environmental planning ; Environmental science ; Computer science ; Biology ; Materials science ; Ecology Nanoparticles: synthesis and applications
Authors: Niyou Wang | Veluru Jagadeesh Babu | Namith Rangaswamy | Si Jian Hui | Joshua Krämer | James Thomas Patrick Decourcy Hallinan | Senthil Kumar A | Naresh Kumar
Source: Journal of Biomedical Materials Research Part B Applied Biomaterials (review, 2025-07-01)
Field: Materials Science — Materials Chemistry

Nitinol in Orthopedic Applications: Clinical Insights, Performance Challenges, and Future Directions The increasing prevalence of spinal disorders has spurred continuous innovation in implant design and biomaterials. Among emerging options, Nitinol has gained significant interest due to its unique combination of shape memory effect, superelasticity, and mechanical compatibility with bone tissue. These characteristics make it a promising candidate for spinal implants that support minimally invasive surgery and motion preservation. This review offers a comprehensive overview of Nitinol's clinical applications in orthopedics, with a particular focus on spinal procedures. It explores key material properties, device types, and performance benefits, including reduced stress shielding and improved implant-tissue integration. A wide range of Nitinol-based devices such as screws, plates and rods, nails, artificial discs, staples, and dynamic systems are discussed alongside clinical outcomes and case studies. Emerging directions such as additive manufacturing for patient-specific implants, and smart Nitinol systems with integrated sensing or actuation capabilities are discussed. In addition, challenges in thermal control, manufacturing reproducibility, and evolving regulatory standards are addressed. By synthesizing current advancements and unmet needs, this review highlights the clinical potential of Nitinol implants and outlines future directions for their safe, effective, and scalable integration into orthopedic practice. Orthopedic surgery ; Computer science ; Engineering ; Medicine ; Surgery Shape Memory Alloy Transformations ; MXene and MAX Phase Materials ; Bone Tissue Engineering Materials
Authors: Huisoo Jang | Jisoo Jeon | Mingyeong Shin | Gi‐Wook Kang | Hyunil Ryu | Sun Min Kim | Tae‐Joon Jeon
Source: Gels (review, 2025-01-15)
Field: Chemistry — Organic Chemistry

Polydiacetylene (PDA) Embedded Polymer-Based Network Structure for Biosensor Applications Biosensors, which combine physical transducers with biorecognition elements, have seen significant advancement due to the heightened interest in rapid diagnostic technologies across a number of fields, including medical diagnostics, environmental monitoring, and food safety. In particular, polydiacetylene (PDA) is gaining attention as an ideal material for label-free colorimetric biosensor development due to its unique color-changing properties in response to external stimuli. PDA forms through the self-assembly of diacetylene monomers, with color change occurring as its conjugated backbone twists in response to stimuli such as temperature, pH, and chemical interactions. This color change enables the detection of biomarkers, metal ions, and toxic compounds. Moreover, the combination of PDA with polymeric structures including hydrogels further enhances the sensitivity and structural stability of PDA-based biosensors, making them reliable and effective in complex biological and environmental conditions. This review comprehensively examines recent research trends and applications of PDA-polymeric structure hybrid biosensors, while discussing future directions and potential advancements in this field. Biosensor ; Nanotechnology ; Diacetylene ; Materials science ; Self-healing hydrogels ; Polymer ; Computer science ; Monomer Polydiacetylene-based materials and applications ; Antimicrobial Peptides and Activities ; Ocular Surface and Contact Lens
Authors: Maximilian Franta | Aryaman Pattanaik | Wagner Silva | Kumar Motiram‐Corral | Julia Rehbein | Ruth M. Gschwind
Source: Journal of the American Chemical Society (article, 2025-01-09)
Field: Chemistry — Spectroscopy

The Elusive Ternary Intermediates of Chiral Phosphoric Acids in Ion Pair Catalysis─Structures, Conformations, and Aggregation In ion-pair catalysis, the last intermediate structures prior to the stereoselective transition states are of special importance for predictive models due to the high isomerization barrier between <i>E</i>- and <i>Z</i>-substrate double bonds connecting ground and transition state energies. However, in prior experimental investigations of chiral phosphoric acids (CPA) solely the early intermediates could be investigated while the key intermediate remained elusive. In this study, the first experimental structural and conformational insights into ternary complexes with CPAs are presented using a special combination of low temperature and relaxation optimized <sup>15</sup>N HSQC-NOESY NMR spectroscopy to enhance sensitivity. Combined NMR investigations and theoretical calculations revealed three conformers of the ternary complex, of which one also closely resembles the previously calculated transition states. In addition, a 2:1:1 ternary complex as well as an unprecedent [3:3] dimeric species consisting of two ternary complexes was revealed. Given the importance of the ground state energies for the transition state interpretation in ion pair catalysis we believe that the presented experimental insight into the structural and conformational variety of the ternary complexes is a key to the future development of predictive models in ion pair catalysis. Chemistry ; Ternary operation ; Isomerization ; Ternary complex ; Transition state ; Relaxation (psychology) ; Computational chemistry ; Ion ; Catalysis ; Crystallography ; Nuclear magnetic resonance spectroscopy ; Chemical physics ; Stereochemistry ; Organic chemistry Molecular spectroscopy and chirality ; Analytical Chemistry and Chromatography ; Ionic liquids properties and applications
Authors: Roberto Rozas | Andrea C. Ortiz | Sofía Peñaloza | Sebastián Lizama | Mario E. Flores | Javier Morales | Francisco Arriagada
Source: Pharmaceutics (article, 2025-05-25)
Field: Chemistry — Spectroscopy

Kinetic and Methodological Insights into Hydrophilic Drug Release from Mesoporous Silica Nanocarriers <b>Background/Objectives:</b> The absence of standardized protocols for assessing in vitro drug release from nanocarriers poses significant challenges in nanoformulation development. This study evaluated three in vitro methods: sample and separate without medium replacement (independent batch), sample and separate with medium replacement, and a dialysis bag method, to characterize the release of rhodamine B from mesoporous silica nanoparticles (MSNs). <b>Methods:</b> Each method was examined under varying agitation conditions (shaking versus stirring). MSNs were synthesized via the sol-gel method, exhibiting a hydrodynamic diameter of 202 nm, a zeta potential of -23.5 mV, and a surface area of 688 m<sup>2</sup>/g, with a drug loading efficiency of 32.4%. <b>Results:</b> Release profiles revealed that the independent batch method exhibited a rapid initial burst followed by a plateau after 4 h, attributed to surface saturation effects. Conversely, the sample and separate with medium replacement method sustained the release up to 60% over 48 h, maintaining sink conditions. The dialysis method showed agitation-dependent variability, with magnetic stirring using a longer stir bar enhancing release. Kinetic analyses indicated first-order kinetics with non-Fickian diffusion. <b>Conclusions:</b> Overall, the results indicate that both the selection of the in vitro method and the agitation technique play a crucial role in determining the apparent drug release kinetics from nanocarriers. These findings highlight the critical role of experimental design in interpreting nanocarrier release kinetics, advocating for tailored protocols to improve reproducibility and in vitro-in vivo correlations in nanoformulation. Nanocarriers ; Mesoporous silica ; Mesoporous material ; Drug ; Nanotechnology ; Chemistry ; Drug carrier ; Drug delivery ; Chemical engineering ; Chromatography ; Materials science ; Pharmacology ; Organic chemistry ; Medicine ; Engineering ; Catalysis Analytical Chemistry and Chromatography ; Mesoporous Materials and Catalysis ; Advanced Drug Delivery Systems