jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bo Durbeej | Simone Pintér | Andreas Hirsch | Michał Andrzej Kochman
Source: ChemRxiv (article, 2026-03-10)
Field: Materials Science — Materials Chemistry

Photochemistry of the Energy-Storing Isomer of a Norbornadiene-Based Molecular Switch: Ring Opening, Rehybridized Intramolecular Charge Transfer, and Isomerization into a Carbene Photoproduct Photoswitches based on the norbornadiene-quadricyclane (NBD-QC) isomer pair capture solar energy by undergoing the NBD→QC photoisomerization reaction. The energy-storing QC isomer contains two highly strained three-membered rings, which implies that it may be susceptible to photodegradation through exposure to the ultraviolet (UV) component of sunlight. In the present study, we use nonadiabatic molecular dynamics simulations to investigate the UV-induced photochemistry of the QC isomer of a representative NBD-QC photoswitch with a push-pull substitution motif. A pattern recognition algorithm is employed to analyze and systematize the simulation results. We find that the predominant outcome of UV absorption, observed in 75 out of the 100 simulated trajectories, is the opening of the four-membered ring which belongs to the QC moiety, although in about half of the trajectories which follow this relaxation pathway, the ring promptly closes again. However, in a small fraction of trajectories, the QC moiety instead breaks up, leading to the formation of a carbene photoproduct. We hypothesize that that the breakup of the QC moiety is the first step in a reaction pathway which leads to the decomposition of the photoswitch. Photoisomerization ; Isomerization ; Moiety ; Carbene ; Intramolecular force ; Ring (chemistry) ; Photoswitch ; Photodissociation Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Light effects on plants
Authors: Xueyan Hu | Qiqi Liu | Helong Kang | Ming Zhao | Zheng Zhou | Yuanke Li | Weicheng Peng | Tianyi Qi | Ruming Liu | Li Jiao | Jie Zhuang | Yijin Liu | Stephen Mann | Xinglu Huang
Source: Nature Communications (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Granzyme B-mimetic nanozyme for nanovesicle targeted anticancer applications Cytotoxic T lymphocytes play a crucial role in anti-tumour immunity, with granzyme B (GrB) being a decisive factor in this process. Developing a GrB-based delivery system to mimic T cell-based immunotherapy holds promise but remains challenging. Here, we present an artificial metalloenzyme (nanozyme) with GrB-like protease activity capable of inducing caspase-dependent cell apoptosis. The nanozyme is based on the site-specific binding of Pd(II) ions to recombinant human heavy chain apo-ferritin nanocages to generate a binuclear catalytic centre consisting of two Pd atoms with bridging cysteine ligands, monodentate methionine and histidine residues, and two water molecules. We show that encapsulation of the Pd-ferritin complex within membrane-fused lipid nanoparticles comprising surface-displayed single-chain antibodies affords GrB-mimicking nanozyme-based nanovesicles capable of receptor-mediated delivery of the nanozyme into the cytoplasm of tumour cells and induction of caspase-dependent apoptosis. This study provides valuable insights into the construction of nano-delivery systems with artificial GrB activity and presents a promising therapeutic option for solid tumours. Granzyme B ; Granzyme ; Nanocages ; Recombinant DNA ; Histidine ; Immunotherapy ; Cytotoxic T cell ; Internalization ; Cytoplasm ; Protease Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Advanced biosensing and bioanalysis techniques
Authors: Birte Hindenlang | Antoine E. Jimenez | Tobias Krekeler | Martin Ritter | Ana Díaz | Mirko Holler | Yen Häntsch | Kaline P. Furlan | B. Zeller-Plumhoff
Source: Discover Nano (article, 2026-02-17)
Field: Materials Science — Materials Chemistry

High-resolution analysis of ordered and disordered isoporous 3D nanostructures using PXCT Many applications of 3D isoporous (nano)structures rely on the use of liquids flowing through the material. Therefore, a better understanding of the underlying processes and the influence of the structural properties on the fluid flow is of high importance. However, due to the small structure sizes, the analysis of the fluid flow processes is difficult. Using synchrotron radiation-based ptychography X-ray computed tomography (PXCT), ordered and disordered isoporous Al<sub>2</sub>O<sub>3</sub> structures with different nominal pore sizes are investigated and characterized. The detailed, scanned 3D structures are simulated regarding their differences in fluid flow properties. It was found that ordering has only a minor influence on the fluid velocity's homogeneity compared to the influence of the connection points between the macropores. Keywords: Ptychography X-ray CT, permeability, isoporous nanostructures, fluid flow simulation. Homogeneity (statistics) ; Fluid dynamics ; Flow (mathematics) ; Nanostructure ; Diffraction ; Synchrotron Mesoporous Materials and Catalysis ; Advanced X-ray Imaging Techniques ; Enhanced Oil Recovery Techniques
Authors: Shibo Zhou | Xuanxin Chen | Zhenyang Cai | Xuerui Jing | H. Shi | Tao Chen | Yulong Wu
Source: npj Materials Degradation (article, 2026-02-17)
Field: Materials Science — Biomaterials

Biodegradable lean Mg-Dy alloy enhances bone repair in senile osteoporotic fractures by modulating macrophage mediated immune microenvironment Senile osteoporotic fractures pose a major clinical challenge due to age-related immune and skeletal dysfunctions that critically impair bone healing. Advanced biomaterials capable of compensating for impaired osteogenesis and modulating immune responses are therefore urgently needed. In this study, a biodegradable Mg-1Dy alloy was prepared via low-temperature extrusion for potential orthopedic applications. The alloy exhibited an ultimate tensile strength of 275.9$$\pm 1$$ MPa and controlled degradation behavior, which was supported by a Dy-enriched surface product layer. The immunomodulatory effect of this material has been studied, and the results show that within a concentration range of 8 mM, magnesium ions can inhibit the pro-inflammatory M1 phenotype in macrophages and promote their transformation into the anti-inflammatory M2 phenotype, thereby participating in the regulation of the NF-kB pathway. In the mouse model of senile osteoporotic fractures, compared with the control group, the Mg-1Dy alloy enhanced the mineralization and bone integration of osteocytes. These results suggest that the Mg-1Dy alloy can modulate the immune microenvironment to support bone repair, underscoring its potential value in treating fractures in elderly patients with osteoporosis. Immune system ; Senile osteoporosis ; Bone healing ; Macrophage ; Osteoporosis ; Bone remodeling ; Osteoclast ; Regenerative medicine Magnesium Alloys: Properties and Applications ; Magnesium in Health and Disease ; Bone Tissue Engineering Materials
Authors: Ana Júlia Vaz de Melo Soares | Dislyane Trajano da Silva | Maryana Rogéria dos Santos | Gleice Paula de Araújo | Andréa Fernanda de Santana Costa | Attílio Converti | Ítalo José Batista Durval | Leonie Asfora Sarubbo
Source: Cosmetics (article, 2026-01-30)
Field: Materials Science — Biomaterials

Nanocellulose-Stabilized Pickering Emulsions for Cosmetic Applications The development of innovative cosmetic ingredients has driven growing interest in emulsion systems that combine performance, stability, and sustainability. Pickering emulsions can form physically stable systems by adsorbing solid particles at the oil–water interface. In this study, bacterial cellulose nanofibers (CNFs) and nanocrystals (CNCs), obtained via acid hydrolysis, were evaluated as stabilizing agents in Pickering emulsions containing jojoba, castor, and grape seed oils for hair conditioning applications. Structural and physicochemical characterization revealed that CNCs exhibited higher crystallinity, a narrower size distribution, and a higher negative surface charge than CNFs, resulting in enhanced colloidal stability. Emulsion analyses showed that CNCs more effectively reduced interfacial tension and produced smaller, more homogeneous droplets. Stability assessments under pH variation, thermal stress, and storage demonstrated that CNC-stabilized emulsions, particularly with castor oil, maintained stability indices above 95% for up to 60 days, whereas CNF-based systems showed greater sensitivity to environmental conditions. The incorporation of CNCs into a prototype conditioning cream resulted in a creamy texture and improved physical stability without compromising formulation performance. Overall, these results highlight CNCs as robust and efficient stabilizing materials for Pickering emulsions, reinforcing the potential of bacterial nanocellulose in advanced cosmetic formulations. Nanocellulose ; Pickering emulsion ; Bacterial cellulose ; Thermal stability ; Emulsion ; Nanofiber ; Colloid ; Cellulose Advanced Cellulose Research Studies ; Pickering emulsions and particle stabilization ; Facial Rejuvenation and Surgery Techniques
Authors: Yu-Meng Dai | Weidong Ruan | Hong-Wei Li
Source: Chemosensors (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

A Ratiometric Fluorescence Sensor Based on BSA Assembled Gold–Silver Bimetallic Nanoclusters for Highly Selective Detection of Chlortetracycline in Water This study reports the precise synthesis of red-emitting gold–silver bimetallic nanoclusters (Au-AgNCs) via a one-pot hydrothermal method using thiolactic acid as both the ligand and reducing agent. The Au-AgNCs possess an average diameter of 1.85 nm and exhibit strong fluorescence emission at 687 nm. Furthermore, they display notable assembly-induced emission enhancement (AIEE) properties. Upon assembly with bovine serum albumin (BSA), their fluorescence quantum yield significantly increases from 2.50% to 7.78%. Then Au-AgNCs@BSA assembly was employed as a ratiometric fluorescence sensor for the detection of chlortetracycline (CTC). In the presence of CTC, the original red emission of the assembly at 687 nm remained stable, while a new blue emission emerged at 420 nm and intensified progressively with CTC concentration. The ratio of the two emission intensities (I420/I687) exhibited an excellent linear correlation with CTC concentration over the range of 0.10 to 15 μM, with a limit of detection (LOD) of 20 nM. Notably, the sensor demonstrated exceptional selectivity for CTC, showing negligible response to common interfering substances such as metal ions, anions, amino acids, and crucially, other tetracycline antibiotics (tetracycline, oxytetracycline, and doxycycline). The practical applicability of the sensor was validated through the determination of spiked CTC in real water samples, achieving satisfactory recovery rates. In conclusion, this work accomplishes two key objectives: the development of novel AIEE-active Au-Ag bimetallic nanoclusters and the design of an efficient ratiometric sensing strategy. This approach enables the highly selective and sensitive detection of CTC, offering a promising tool for environmental monitoring. Nanoclusters ; Bimetallic strip ; Fluorescence ; Detection limit ; Quantum yield ; Selectivity ; Linear range ; Analytical Chemistry (journal) ; Nanosensor Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis
Authors: Ze Zheng | Olga Sergaeva | Davide Rocco | Yuchen Zhang | Guoquan Zhang | Mohsen Rahmani | Costantino De Angelis | Lei Xu
Source: ArXiv.org (article, 2026-01-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nonlinear virtual lens for programmable and multispectral infrared upconversion imaging Conventional infrared (IR) imaging techniques depend on IR cameras based on narrow-bandgap semiconductors, which offer limited spectral bandwidth, coupled with a separate lens. Recently, advances in nonlinear flat optics have opened a novel pathway for converting IR signals into the visible through nonlinear generations, enabling the direct visualisation of IR images using standard visible cameras. However, the narrow spectral bandwidth and the requirement for an additional lens remain the key challenges. Here, we address both issues via a novel adaptive and multifunctional IR-to-visible imaging platform offering tunable bandwidth and focusing simultaneously. We utilise sum-frequency generation (SFG) to convert IR light into the visible, by introducing a pump beam modulated by a spatial light modulator (SLM) to construct a virtual metalens enabling precisely controlled focusing of the generated nonlinear optical field. As a result, we demonstrate both theoretically and experimentally an optical focusing mechanism with a tunable focal length, achieved by varying the pump and signal wavelengths and modulating the phase distribution. Furthermore, since the focal length depends on the input signal wavelength, the imaging plane position varies accordingly, indicating a promising potential for the multispectral IR imaging applications. Our upconversion platform delivers SLM-controlled, programmable multispectral focusing for next-generation IR imaging, opening new avenues in the fields of computational and multispectral imaging techniques. Multispectral image ; Photon upconversion ; Lens (geology) ; Bandwidth (computing) ; Spatial light modulator ; Cardinal point ; Infrared ; Nonlinear system Metamaterials and Metasurfaces Applications ; Photorefractive and Nonlinear Optics ; Solid State Laser Technologies
Authors: Shih-Hang Chang | Chun-Yi Tseng
Source: Polímeros (article, 2026-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Surface properties of stainless steel coated with plasma-modified gelatin films Abstract This study investigates the surface modification of gelatin films coated on stainless steel using radio-frequency plasma treatment, with a particular emphasis on O2-plasma. Gelatin films cross-linked with glutaraldehyde were subjected to radio frequency plasma modification using N2, O2, and Ar atmospheres. Results showed that O2-plasma was most effective, reducing the water contact angle from 97.3° to 24.9° after 600 seconds due to the introduction of hydrophilic functional groups (–OH, –COOH, –CONH2). Short O2-plasma treatments (10-30 s) significantly decreased bovine serum albumin (BSA) adsorption from 452.5 to 334.4 μg/L (P &lt; 10−4), indicating improved anti-protein adsorption behavior. However, treatments exceeding 60 seconds caused surface cracking and increased BSA adsorption due to higher roughness. The study concludes that controlled short-term O2-plasma modification effectively enhances the surface performance of gelatin-coated stainless steel for biomedical applications. Gelatin ; Glutaraldehyde ; Adsorption ; Surface modification ; Bovine serum albumin ; Protein adsorption ; Contact angle Surface Modification and Superhydrophobicity ; Plasma Applications and Diagnostics ; Bone Tissue Engineering Materials
Authors: Fugen Deng | Guiyu Liu | Jianhao Yan | Yulu Zhou | Yifang Ouyang
Source: Materials (article, 2026-03-31)
Field: Materials Science — Materials Chemistry

Molecular Dynamics Simulation of the Mechanical Properties of Nanolayered Zr-Nb Alloys: Effects of Orientation and Layer Thickness The mechanical performance of Zr–Nb dual-phase alloys is strongly influenced by the metastable β (body-centered cubic, BCC) phase and its crystallographic orientation, yet the underlying deformation mechanisms remain unclear. In this work, molecular dynamics (MD) simulations were conducted to investigate the compressive behavior of nanolayered Zr–Nb alloys with varying loading directions and BCC layer thickness (TBCC). The results reveal that interfacial coordinated strain governs the activation of various deformation modes. When the loading conditions promote strain compatibility at the interface between the hexagonal close-packed (HCP) and BCC phases, significant plasticity in the BCC phase assists the nucleation of stacking faults (SFs) and the activation of high critical resolved shear stress (CRSS) &lt;c + a&gt; slip systems in the HCP phase, leading to enhanced strength–ductility synergy of the material. In addition, TBCC induces a non-monotonic peak stress response, with a transition thickness of ~10.96 nm. Below this threshold, stress-induced phase transformation in the BCC phase is the dominant mechanism for strengthening. Above this thickness, increased interlayer spacing enhances dislocation interactions and spatial effects, resulting in improved strain hardening and plastic stability. These findings clarify the competition between transformation-induced and dislocation-mediated strengthening and provide atomic-scale guidance for the microstructural design of high-performance Zr–Nb alloys. Nucleation ; Molecular dynamics ; Slip (aerodynamics) ; Metastability ; Plasticity ; Deformation mechanism ; Stacking ; Dislocation ; Phase (matter) Nuclear Materials and Properties ; Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties
Authors: Xinyu Gou | Junxia Peng | Yu Fang
Source: Responsive materials (article, 2026-01-23)
Field: Materials Science — Materials Chemistry

Recent advances in fluorescent materials innovation and film‐based sensing application Abstract Film‐based fluorescent sensors (FFSs), an “IUPAC Top Ten Emerging Technology in Chemistry 2022,” are attracting growing interest for applications in public safety, environmental monitoring, and disease diagnosis, driven by their high sensitivity, rapid response, and facile integration. The core of FFSs lies in their engineered sensing films, where efficient molecular channels within the film's architecture dictate key performance metrics like response/recovery speed and signal‐to‐noise ratio. Thus, the choice of fluorophores and fabrication techniques is paramount for controlling the film's internal structure. This review surveys innovative strategies for constructing porous sensing films, focusing on: using nonplanar fluorophores to build intrinsic pores; self‐assembling low‐molecular weight gelators into 3D gel networks; incorporating framework materials for ordered, low‐defect topological structures; and applying interfacial polymerization to create high‐surface‐area nanofilms. We then explore how these high‐performance FFSs detect targets from explosives and volatile organic compounds to chemical residues and humidity. The review concludes with an analysis of current challenges and a perspective on future paths, providing a roadmap to advance FFSs from laboratory to real‐world use. Key (lock) ; Human health ; Fluorescence ; Core (optical fiber) ; Fabrication Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications
Authors: Simei Darinel Torres Landa | Luis Felipe Ávalos Ruiz | José Francisco Gómez Aguilar | Vivechana Agarwal
Source: iScience (article, 2026-02-14)
Field: Materials Science — Materials Chemistry

Carbon dots from Manila tamarind for heavy metal ion removal and sensing through automatic classification Environmental remediation research has been focused on the detection and removal of heavy metal ions. In this work, Manila tamarind-derived simple and sustainable carbon dots (CDs) have been proposed for the optical detection/removal of heavy metal ions. Based on the distinct optical response of CDs toward Fe<sup>3+</sup> and Zn<sup>2+</sup>/paraquat, an "on-off-on" strategy could be implemented for dual sensing of Fe<sup>3+</sup>/Zn<sup>+2</sup> and Fe<sup>3+</sup>/paraquat systems. Higher concentrations of CDs revealed the facile removal of Fe<sup>3+</sup> and Pb<sup>2+</sup> through electron transfer mechanism and of Sn<sup>2+</sup> possibly via electrostatic interaction. X-ray photoelectron spectroscopy (XPS) reveals the CD-induced reduction of Fe<sup>3+</sup> and Pb<sup>2+</sup> ions to Fe<sup>+2</sup> and Pb<sup>0</sup> states, respectively. The spectral and statistical features were analyzed for possible identification of 17 different metal ions through machine learning approaches. The demonstrated multifunctionality of the suggested carbon-based optical nanoprobes toward the heavy metal ion identification/removal and/or reduction can be applied in wastewater treatment and water quality assessment. Carbon fibers ; Ion ; Metal ; Metal ions in aqueous solution ; Heavy metals Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Melamine detection and toxicity
Authors: Amelia K. Ryan | Atara R Israel | María Celina Stefoni | Catarina Ferraz | Ryan M. Williams
Source: Advanced Sensor Research (article, 2026-01-28)
Field: Materials Science — Materials Chemistry

Rational Design of Optical Single‐Walled Carbon Nanotube‐Based Nanosensors with Biological Recognition Elements Abstract Single‐walled carbon nanotubes (SWCNT) can serve as powerful transducers for optical nanobiosensors. As near‐infrared (NIR) fluorophores, they are used for a wide variety of biological sensing and imaging applications in vitro and in vivo. Rational biosensor design relies on the use of biological recognition elements to detect the sensor's target. In rationally designing SWCNT nanobiosensors, the nanotubes are functionalized with a biological recognition motif, whose binding event induces a modulation in SWCNT fluorescence, which can be measured with NIR spectroscopy in a well plate or cuvette, in cells, or through tissue of live animals. In this review, the sensor design strategies and functional outcomes of rationally‐designed optical SWCNT sensors are assessed that employ biological recognition elements for analyte specificity. The biomolecular recognition elements are divided into categories of proteins, peptides, or oligonucleotides, and assessed functionalization schemes, highlighting advances made in the fields of biomedical sensing and imaging through rational design. Finally, a perspective is offered on remaining challenges and future directions for the field of SWCNT optical sensor engineering and hurdles for translation to the clinic. Nanosensor ; Rational design ; Biosensor ; Carbon nanotube ; Optical sensing ; Molecular recognition ; Analyte ; Optical imaging Carbon Nanotubes in Composites ; Carbon and Quantum Dots Applications ; Polydiacetylene-based materials and applications