jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mengrui Li | Shuyu Sun | Boon Xian Chai | Yuqi Wang | M. Akbar Rhamdhani | Shanqing Xu | Li Wang
Source: Materials (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

Orthogonal Design Optimisation of the Sintering Process for MnZn Ferrites with Step-Sintering Verification MnZn ferrites for power electronics require a well-controlled sintering window to balance high initial permeability (<i>µ<sub>i</sub></i>) with low power loss (<i>P<sub>cv</sub></i>). Here, an L9 (3<sup>3</sup>) orthogonal design was employed to quantify the main effects of sintering temperature, holding time, and oxygen partial pressure on <i>µ<sub>i</sub></i> and <i>P<sub>cv</sub></i> within the investigated processing window, enabling rapid mapping of feasible sintering windows. The orthogonal analysis identifies the relative significance of each factor and reveals a clear performance trade-off between <i>µ<sub>i</sub></i> and <i>P<sub>cv</sub></i>. For maximising <i>µ<sub>i</sub></i>, the optimal sintering condition was 1250 °C, 4 h holding time, and 3.5% oxygen partial pressure, yielding a <i>µ<sub>i</sub></i> of 3453 and a <i>P<sub>cv</sub></i> of 466 mW/cm<sup>3</sup> at 100 kHz/200 mT. For minimising <i>P<sub>cv</sub></i>, the optimal condition was 1250 °C, 3.5 h holding time, and 5% oxygen partial pressure, resulting in a <i>µ<sub>i</sub></i> of 2678, with <i>P<sub>cv</sub></i> of 400 mW/cm<sup>3</sup> at 100 kHz/200 mT and 182 mW/cm<sup>3</sup> at 500 kHz/50 mT. Targeted verification together with XRD, SEM grain-size statistics, and magnetic-loss separation were used to strengthen the process-structure-property interpretation. Overall, the orthogonal-screening-plus-verification strategy provides a practical framework for predicting application-relevant performance trends of MnZn ferrites within a defined processing window. Sintering ; Process (computing) ; Partial pressure ; Power (physics) ; Permeability (electromagnetism) ; Oxygen pressure Magnetic Properties and Synthesis of Ferrites ; Electromagnetic wave absorption materials ; Magneto-Optical Properties and Applications
Authors: Sumeet Malik | Adnan Khan | Gul Rahman | Hamayun Khan | Nauman Ali | Sabir Khan | Maria Del Pilar Taboada Sotomayor | Nisar Ali | Yong Yang
Source: Journal of Materials Science (article, 2026-01-25)
Field: Chemistry — Analytical Chemistry

Facile synthesis of magnetic molecularly imprinted polymer-based electrochemical sensor for enhanced detection of sunset yellow dye Abstract Molecularly imprinted polymers (MIPs) offer several advantages, including high stability, rapid synthesis, and excellent selectivity. In this study, a novel MMIP-based electrochemical sensor was developed for the detection of a harmful food additive, sunset yellow (SY) dye. The MMIPs were synthesized via precipitation polymerization to create SY-specific binding sites using acrylamide monomer, ethylene glycol dimethacrylate (EGDMA) cross-linker, and azobisisobutyronitrile (AIBN) as initiator. Corresponding magnetic non-imprinted polymers (MNIPs) were also prepared for comparison. Both MMIPs and MNIPs were characterized using FTIR, XRD, SEM, and XRF techniques. FTIR confirmed the presence of magnetite and acrylamide bands, while SEM revealed irregular morphology with cavities on the MMIPs’ surface, having an average particle size of 64 nm. XRD patterns exhibited both crystalline and amorphous features, and the crystal size calculated by Debye–Scherrer equation was 16.28 nm. Batch adsorption experiments showed a maximum sorption capacity of 85 mg/g at pH 2, sorbent dosage of 2 mg, and concentration of 30 ppm within 18 min. The adsorption data obey the Langmuir isotherm and pseudo-second-order kinetic model. Furthermore, MMIPs were applied as electrochemical sensors using cyclic voltammetry (CV) and square wave adsorptive anodic stripping voltammetry (SWAdASV). The limit of detection (LOD) and limit of quantification (LOQ) were 2.65 × 10⁻ 4 M and 8.05 × 10⁻ 4 M, respectively, within a linear detection range of 1.51 × 10⁻ 3 –1.51 × 10⁻⁶ M (R 2 = 0.9946). The MMIP-based sensor demonstrated excellent adsorption capacity, selectivity, and reusability, as an efficient electrochemical platform for detecting food dyes and other environmental pollutants. Graphical abstract Molecularly imprinted polymer ; Detection limit ; Ethylene glycol dimethacrylate ; Electrochemical gas sensor ; Adsorption ; Cyclic voltammetry ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; Dynamic light scattering ; Polymerization Dye analysis and toxicity ; Electrochemical sensors and biosensors ; Analytical chemistry methods development
Authors: Xinmeng Yang | Xiaoling Yu | Shuiwei Qiu
Source: Frontiers in Chemistry (article, 2026-02-19)
Field: Materials Science — Surfaces, Coatings and Films

Advances and applications in medical coating materials: a comprehensive review This review synthesizes the current state of knowledge on medical-coating materials. Fundamental theories are examined with respect to material taxonomy, physicochemical properties, biocompatibility profiles, and antimicrobial mechanisms. Clinical applications are reviewed for implants, wound dressings, catheters, and endovascular stents. Technological advances are highlighted in nanotechnology, surface-modification strategies, and the development of stimulus-responsive "smart" coatings. The analysis traces the field's evolution, noting its growing market and clinical adoption, while identifying persistent challenges in long-term biosafety and translation. Future directions are projected toward synergistic modification for multifunctionality, patient-specific designs, and next-generation intelligent systems. By integrating contemporary research, this review aims to inform and guide the future development and clinical application of advanced coating technologies. Coating ; Biosafety ; Clinical Practice ; Biocompatibility ; Medical device Polymer Surface Interaction Studies ; Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments
Authors: Bisma Ashraf | Noor Fatima | Shehla Khalid | Nasir Rasool | Aqsa Kanwal | Imran Imran | Farhan Siddique | Muhammad Imran | Muhammad Iftikhar Shoukat
Source: Chemistry & Biodiversity (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Synthesis and Pd(0)‐Catalyzed Arylation of Naphthalen‐2‐yl 5‐Bromofuran‐2‐Carboxylate Derivatives: Anticonvulsant Evaluation via In Vivo and In Silico Studies A series of naphthalene-2-yl 5-bromofuran-2-carboxylate (5a-5h) was synthesized using a palladium-catalyzed approach. The in vivo experiments and in silico studies were used to assess the anticonvulsant potential of the synthesized library of compounds. We tested the in vivo anticonvulsant activity using the acute 6 Hz model and pentylenetetrazol (PTZ) seizure models, antiepileptic potential of compounds 5a and 5g were comparable to the standard drug levetiracetam The molecular docking studies validated the in vivo experiment' result showing that all 5a, 5g, 5b, 5e, and 5f are potential antiepileptic agents for the GABA-A receptor and synaptic vesicle protein 2A (SV2A) protein, and their compliance to Lipinski's rule of five as well as their computed CNS penetration potential suggest their potential novel anticonvulsant properties. Anticonvulsant ; In vivo ; In silico ; Pentylenetetrazol ; Levetiracetam ; Docking (animal) ; Drug Catalytic Cross-Coupling Reactions ; Cyclopropane Reaction Mechanisms ; Synthesis and Characterization of Pyrroles
Authors: Patrick L. Langlois | Chavdar Chilev | Farida D. Lamari
Source: C – Journal of Carbon Research (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Reassessed Ability of Carbon-Based Physisorbing Materials to Keep Pace with Evolving Practical Targets for Hydrogen Storage This study provides a comprehensive overview of research and advancements on carbon materials with regard to practical targets for hydrogen storage in terms of gravimetric and volumetric capacities. For the sake of clarity, only the most relevant references on hydrogen storage by adsorption are presented, although the study was conducted in the same exhaustive manner as the one initially carried out by Anne C. Dillon and Michael J. Heben in 2001 with a particular emphasis on emerging technologies and potential applications in various sectors. This study also focuses on the importance of carbon-based materials with high specific surface areas and porous structures optimised to maximise adsorption—including at high pressure—while primarily limiting references herein to experimentally validated results. It therefore offers insights into the porous materials, as well as the methodologies—including a fully comprehensive and so-far proven highly transferable intermolecular hydrogen model combining van der Waals’s and Coulomb’s forces—used to improve hydrogen solid storage efficiency. Limiting ; Hydrogen storage ; Hydrogen ; Adsorption ; Carbon fibers ; Pace Hydrogen Storage and Materials ; Covalent Organic Framework Applications ; Advanced Physical and Chemical Molecular Interactions
Authors: X. B. ZHANG | Yelin Wu | Huayu Xu | Jinyi Ye | Yanfang Yang | Haohan Wu | Jiayi Lu | Hao Li | Kai Zhu | Jingfeng Wang | Hui Kang | Zhimin Fan
Source: Advanced Science (article, 2026-01-25)
Field: Materials Science — Materials Chemistry

Ion‐Confinement‐Assisted Erasure Purifies Oxidized MXene for Reuse Titanium carbide (Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>) MXene has attracted broad interest owing to its versatile functional properties. However, its intrinsic instability in aqueous environments drives spontaneous surface oxidation to insulating TiO<sub>2</sub>, resulting in pronounced performance degradation and posing a major obstacle to practical utilization. Here, we propose an erasure-purification strategy that selectively targets surface-derived oxide phases on oxidized MXene. By constructing an ion-confined interfacial environment followed by a brief acid-washing step, further oxidation is mitigated while pre-existing TiO<sub>2</sub> is selectively removed. The recovered MXene exhibits restored colloidal stability and can be reassembled into conductive films delivering high volumetric capacitance and favorable rate performance. In addition, the purified MXene demonstrates competitive low-frequency electromagnetic attenuation and low infrared emissivity in assembled forms. This approach is applicable to MXene with different morphologies and oxidation states, offering a practical and generalizable route for reclaiming and reusing oxidized MXene materials. MXenes ; Oxide ; Reuse ; Degradation (telecommunications) ; Aqueous solution ; Titanium carbide ; Surface engineering ; Porosity ; Emissivity MXene and MAX Phase Materials ; Electromagnetic wave absorption materials ; 2D Materials and Applications
Authors: Krishnanka S. Gayen | A. Chandra | Palash Pandit
Source: ChemistrySelect (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Carbon Dots in Cancer Diagnosis: A Review of Recent Advances and Clinical Perspectives ABSTRACT Early and accurate diagnosis is crucial for effective therapy and improved patient outcomes in cancer. Conventional diagnostic tools such as magnetic resonance imaging, computed tomography, and positron emission tomography scan often face challenges including limited sensitivity, specificity, and responsiveness, particularly in early‐stage cancers. Carbon dots (CDs), an emerging class of carbon‐based nanomaterials, may serve as an alternative owing to their unique optical properties, excellent biocompatibility, low cytotoxicity, and versatile surface chemistry. Typically, less than 10 nm in size, CDs display excitation‐dependent photoluminescence spanning visible to near‐infrared wavelengths, allowing deep‐tissue, high‐contrast imaging with reduced background interference. Their functionalized surfaces enable conjugation with antibodies, aptamers, and ligands, enhancing targeted bioimaging, biosensing, and image‐guided surgical or therapeutic interventions. Beyond imaging, CDs have evolved into multifunctional theranostic platforms capable of integrating diagnostics with drug delivery, photodynamic, and photothermal therapy, enzymatic tumor modulation, and microenvironment‐responsive activation. Advances in green synthesis and scalable bottom‐up fabrication have further strengthened their translational potential, offering eco‐friendly routes to clinically relevant CD formulations. Nonetheless, key challenges persist, including long‐term biosafety, reproducibility, and regulatory approval. This review summarizes recent progress, clinical relevance, and future perspectives of CDs in cancer bioimaging, biosensing, and theranostics, underscoring their promise in precision oncology. Photothermal therapy ; Cancer ; Positron emission tomography ; Magnetic resonance imaging ; Cancer therapy ; Cancer treatment ; Cancer imaging Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications
Authors: Moacir Guedes Oliveira | Carolina Paula Almeida | Sandra M. Venske
Source: Revista de Informática Teórica e Aplicada (article, 2026-01-30)
Field: Materials Science — Materials Chemistry

Machine Learning and Explainable Artificial Intelligence in Carbon Nanotubes Predictions Nanotechnology is an area that can be applied in all fields of science and nanomaterials, such as Carbon Nanotubes (CNT), have been the subject of studies in order to reduce costs, time for experiments and development. CNTs have diverse applications because they are highly rigid, have high strength, and have low density. Because of this, the evaluation of the properties of carbon nanotubes and identification of their coordinates are important fields of research for science. Many real problems predictions, including those on carbon nanotubes, are Multi-Target Regression (MTR) tasks, where multiple continuous target variables are predicted. Machine learning techniques are well suited to address these types of problem. However, the literature reports approaches composed of complex models, which are manually configured and do not present any level of explainability. The goal of this work is to use an Automated Machine Learning (AutoML) technique, for which 10 classic machine learning algorithms are available. The proposal, named OurAlg, uses ensemble learning and AutoML to choose an ensemble of algorithms and their hyperparameters to handle MTR problems. Three CNT data sets were used in the experiments, with 3 and 4 targets, to predict the coordinates and properties of the carbon nanotubes. We also tested our approach on a set of 18 real-world data sets, with different numbers of targets, to evaluate its performance. In addition, an explainable artificial intelligence method was applied to CNT problems. Statistical tests were used and the OurAlg algorithm was compared favorably with classical algorithms and also with the literature. Hyperparameter ; Carbon nanotube ; Ensemble learning ; Set (abstract data type) ; Field (mathematics) ; Identification (biology) ; Data set ; Big data Machine Learning in Materials Science ; Carbon Nanotubes in Composites ; Explainable Artificial Intelligence (XAI)
Authors: Alexis Pérez Gasquez y Marín | Julián López-Tinoco | Javier Lara-Romero | R. Rangel-Segura | Rafael Huirache-Acuña | Dario Stacchiola
Source:  (article, 2026-03-16)
Field: Materials Science — Materials Chemistry

Influence of Carrier Gas Flow Rate on the Synthesis of Long MWCNTs from Biorenewable Carbon Feedstock: α-Pinene. This study investigates the efficient synthesis of millimeter-long multi-walled carbon nanotubes (MWCNTs) via the spray pyrolysis of a sustainable α-pinene/ferrocene precursor. The impact of carrier gas flow rate (2500, 5000, and 7500 sccm) on the morphology, purity, and structural integrity of the resulting nanotubes was systematically evaluated across different zones of a horizontal quartz reactor. Results indicate a clear trade-off between growth kinetics and crystalline quality. The maximum nanotube length of 1.416 mm was achieved at the lowest flow rate of 2500 sccm, with length decreasing to 0.584 mm as the flow rate tripled. Conversely, comprehensive characterization using Raman spectroscopy, X-ray diffraction (XRD), and Thermogravimetric Analysis (TGA) revealed that the 5000 sccm flow rate produced the most thermally stable and highly crystalline structures. Spatial analysis across the furnace showed high uniformity in the central isothermal zones, while the entrance and exit sections exhibited higher residual metal content (up to 27.5 wt.%) and reduced crystallinity due to thermal gradients. These findings demonstrate that while lower flow rates favor longitudinal growth, moderate flow rates optimize the graphitic perfection of MWCNTs, providing a tunable pathway for the large-scale production of high-quality nanotubes from bio-derived precursors. Carbon nanotube ; Thermogravimetric analysis ; Crystallinity ; Volumetric flow rate ; Isothermal process ; Raman spectroscopy ; Pyrolysis ; Quartz Carbon Nanotubes in Composites ; Clay minerals and soil interactions ; Subcritical and Supercritical Water Processes
Authors: Xing Liu | Bowen Wang | Jiacheng Gong | Xuan Chen | Yongqing Cai
Source: The Journal of Physical Chemistry Letters (article, 2026-03-20)
Field: Materials Science — Materials Chemistry

Configurational Entropy and Phase Stability in Lead-Free Mixed-Halide CsSn(Br <sub> <i>x</i> </sub> I <sub> 1– <i>x</i> </sub> ) <sub>3</sub> Metal halide perovskites have high compositional tunability, but halide mixing is often accompanied by phase segregation and instability in lead-free Sn-based systems. Here, we investigate the thermodynamics of Br/I alloying in CsSn(Br<sub><i>x</i></sub>I<sub>1-<i>x</i></sub>)<sub>3</sub> by combining density functional theory calculations with partition functions over all symmetry-inequivalent configurations of the cubic, tetragonal, and orthorhombic phases. We find that the orthorhombic phase exhibits the lowest mixing free-energy curve and is closest to the thermodynamic miscibility boundary, whereas the cubic phase remains the least favorable for Br/I mixing. At 300 K, the free-energy difference Δ<i>F</i><sub>cub-orth</sub> = <i>F</i><sub>cub</sub> - <i>F</i><sub>orth</sub> is positive over the entire composition range ((1.27-3.42)<i>k</i><sub>B</sub><i>T</i>), indicating a robust thermodynamic preference for the orthorhombic phase. The enhanced stability of the low-symmetry phase originates from more effective local structural relaxation. Our results further reveal a link between local octahedral distortions and thermodynamic stability, providing theoretical guidance for the compositional design of lead-free Sn-based mixed-halide perovskites. Stability (learning theory) ; Entropy (arrow of time) ; Configuration entropy ; Phase (matter) Advanced Thermoelectric Materials and Devices ; Organic and Molecular Conductors Research ; Electronic and Structural Properties of Oxides
Authors: Lidia Grace Naomi | Dino Pati Putra | Rangga Adhi Prastika | Azizah Mirza Kautsari | Dewi Sintawati Try Sutrisno | Suhailah Hayaza | Melisa Intan Barliana | Windri Handayani | N. F. Ab Malek | Inna Syafarina
Source: Nanotheranostics (article, 2026-03-17)
Field: Materials Science — Materials Chemistry

A Glucose-Responsive CeO₂@GOx Nanozyme Embedded in Chitosan/PVA Hydrogel for Accelerated Diabetic Wound Healing: from Molecular Simulations to <i>In Vivo</i> Validation Diabetes prevalence in Indonesia reached 19.465 million patients in 2021 and is predicted to increase to 40.7 million cases by 2045, with 15-25% of diabetic patients at risk of diabetic wounds and 15-30% threatened with amputation.This study aims to determine the optimal concentration of cerium oxide nanoparticles functionalized with glucose oxidase (CeO2@GOx) nanozymes for the treatment of diabetic wounds.CeO2@GOx was incorporated into chitosan/poly(vinyl alcohol) (CS/PVA) hydrogel composites via a freeze-thawing method and systematically evaluated through physicochemical characterization, enzymatic assays, in silico analysis, antibacterial in vitro and in vivo wound healing studies.Molecular dynamics simulations (200 ns) were employed to investigate the dynamic stability of the flavin adenine dinucleotide cofactor within the GOx active site (FAD@GOx), particularly its structural persistence in the presence of Ce atom, CS, and PVA.Complementary density functional theory (DFT) calculations were independently performed on CeO clusters, chitosan, and poly(vinyl alcohol) (PVA) to examine their electronic properties and noncovalent interaction characteristics.UV-Vis analysis revealed increased absorbance at 298 nm with increasing CeO2@GOx concentrations, while functional group analysis confirmed the presence of hydroxyl, amine, carbonyl, and cerium-related features.The hydrogel exhibited a uniform particle size distribution (PDI = 0.1703) and a degradation rate of 90.334%.Among the tested formulations, the CeO2@GOx 4:1 ( w /w) hydrogel exhibited the highest TMB oxidation rate and catalase-like activity and demonstrated optimal diabetic wound-healing performance in vivo within 7 days. Diabetes mellitus ; Inflammation ; Work (physics) ; Wound healing Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Ayoub Koufi | Younes Ziat | Hamza Belkhanchi | Charaf Laghlimi | N. Lakouari | Zakaryaa Zarhri
Source: Physchem (article, 2026-04-06)
Field: Materials Science — Materials Chemistry

DFT Investigation of the Thermoelectric, Electronic, and Hydrogen Storage Properties of MgMH3 (M = Mn and Ni) Perovskites Using BoltzTrap This study provides a theoretical assessment of the structural, electronic, and thermal properties of MgMH3 (M = Mn and Ni) compounds using the full-potential linearized augmented plane wave (FP-LAPW) method, with a range of modern functionals. The thermoelectric properties that are surveyed here relate to the power factor, the dimensionless thermoelectric figure of merit, the thermal conductivity, and the electrical conductivity that are associated with these compounds. The study finds that MgNiH3 has superior thermoelectric properties compared to MgMnH3. The analysis of the band structure reveals that both materials conduct electricity like metals, as there is no energy gap (0 eV), indicating that the conduction and valence bands overlap. The thermal conductivity was found to be linearly related to an increase in temperature, whereas the electrical conductivity varied with temperature. At elevated temperatures, the maximum power factor values reach 1.45 × 10−3 W/(K2.m) for MgMnH3 and 1.96 × 10−3 W/(K2.m) for MgNiH3 at 900 K. Upon examination of the electronic states, the contributions to the metallic nature of these hydrides come largely from the Ni and Mn orbitals. This type of prospective information on the potential of MgNiH3 and MgMnH3 in industrial applications, especially thermoelectric applications, is a valuable contribution. Understanding their thermal and electronic structure will demonstrate their potential for industry. Thermoelectric effect ; Thermal conductivity ; Thermoelectric materials ; Seebeck coefficient ; Thermal conduction ; Electrical resistivity and conductivity ; Dimensionless quantity ; Thermal ; Electronic structure Hydrogen Storage and Materials ; Thermal Expansion and Ionic Conductivity ; Heusler alloys: electronic and magnetic properties