jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Laurent Jalabert | José Ordoñez-Miranda | Yunhui Wu | Byunggi Kim | Roman Anufriev | Masahiro Nomura | Sébastian Volz
Source: Review of Scientific Instruments (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Ultrahigh-temperature vacuum prober for electrical and thermal measurements We develop an ultrahigh-temperature vacuum probe station (UHT-VPS) featuring a sample holder heated by thermal radiation from a silicon carbide heater. This contactless configuration electrically isolates the sample from the high-power heating source through a vacuum gap, ensuring reliable measurements under extreme conditions. The capability of this UHT-VPS to measure electrical signals from 30 nV upward on bulk sapphire is demonstrated through the 3ω/2ω method. The measurements are continuously operated from 300 to 1150 K, under a high vacuum of 2 × 10-6 mbar, for a total of about 66 h without readjusting the contact, and yield the linear and quadratic temperature coefficients of resistance of chromium/platinum micro-resistances, as well as the sapphire's thermal conductivity and thermal diffusivity. By recording the heater and sensor temperature signals up to 30 kHz and fitting them with theoretical models that take into account the quadratic temperature coefficient of resistance of Cr/Pt microwires, we obtain values in agreement with the literature data determined by optical methods. In this range of temperature, we also measure thermal conductivity, which cannot be directly accessed by optical methods. Our system thus provides an effective solution for simultaneously retrieving the electrical and thermal properties of materials using a single set of 3ω/2ω data up to unprecedented temperature levels. Materials science ; Thermal ; Optoelectronics ; Nuclear engineering ; Temperature measurement ; Physics ; Thermodynamics Thermal properties of materials ; Advanced Sensor Technologies Research ; Advanced MEMS and NEMS Technologies
Authors: Riccardo Bellan | Annalisa Cardellini | Claudio Perego | Lars Paffen | Laura Rijns | Giovanni M. Pavan | Patricia Y. W. Dankers
Source: Journal of Polymer Science (article, 2025-11-20)
Field: Materials Science — Biomaterials

Controlling the Assembly of Ureido‐Pyrimidinone Supramolecular Monomers by Tuning the Hydrophilic‐Hydrophobic Balance ABSTRACT Understanding the self‐assembly of supramolecular monomers in water is essential to develop responsive and bioactive biomaterials. In this work, a series of water‐compatible ureido‐pyrimidinone (UPy) derivatives differing in the length of the oligo(ethylene glycol) chain and of the alkyl‐urea spacer are prepared. The self‐assembly behavior of each monomer is elucidated in water by means of experimental techniques and computational molecular modeling, unveiling the importance of the monomer hydrophilic‐hydrophobic balance in the self‐assembly properties and morphology of the resulting supramolecular polymers. Even though the increasing size of the alkyl‐urea spacer is shown to foster both the UPy dimerization and the π–π stacking of the dimers, molecular dynamics simulations highlight a competitive intramolecular interaction between the UPy core and the lateral urea moiety, leading to the formation of sheet‐like structures rather than one‐dimensional supramolecular polymers in water. The findings of this work highlight the importance of monomer design on the self‐assembly properties of UPy systems, paving the way towards the development of novel supramolecular biomaterials with tuneable properties. Supramolecular chemistry ; Monomer ; Stacking ; Supramolecular polymers ; Polymer ; Supramolecular assembly Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Polydiacetylene-based materials and applications
Authors: Eliana Daniela Lopez Venditti | Pamela Soledad Bustos | María Natalia Calienni | Jorge Montanari | Paulina L. Páez | Patricia Angélica Barril | María Gabriela Paraje | Natalia Guiñazú
Source: Journal of Biomaterials and Nanobiotechnology (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Keratinocyte Biocompatibility of Biogenic Iron Nanoparticles Iron nanoparticles (FeNPs) are promising candidates for medical purposes, including topical dermatological applications and skin absorption. This research investigated whether biologically synthesized FeNPs display potential toxic effects in human keratinocytes in vitro. Cell cultures were performed with the HaCaT keratinocyte cell line, which was exposed to FeNPs (0 - 214 µg/mL) for 4 and 24 h. Cell viability, reactive oxygen species production, cellular antioxidant components, and wound healing assays were analyzed. FeNPs did not alter the morphology of HaCaT cells, although low cellular cytotoxicity at the highest concentration was observed. The 214 µg/mL condition also altered cell migration as well as increased reactive oxygen species production. The obtained results have shown that biosynthetic FeNPs display low keratinocyte toxicity and could be explored as promising candidates to be used in local treatments as conjugates for drug delivery systems. Biocompatibility ; Materials science ; Nanoparticle ; Nanotechnology ; Metallurgy Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanoparticle-Based Drug Delivery
Authors: Qian‐Cheng Luo | Lorenzo A. Mariano | Wenjie Xu | Zi‐Han Li | Ke‐Xin Yu | Yan Peng | Alessandro Lunghi | Yan‐Zhen Zheng
Source: ChemRxiv (preprint, 2025-07-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Supramolecular Interactions Modulate Raman Relaxation in D5h Symmetric Dy(III) Single-Molecule Magnets Opening the Magnetic Hysteresis up to 50 K Dysprosium-based single-molecule magnets (SMMs) exhibit large values of magnetic anisotropy and large coercive fields, offering the potential to support magnetic information storage at the molecular level. Owning to the molecular nature of SMMs, supramolecular interactions are usually perceived as weak and negligible in shaping their magnetic hysteresis loop. Here, we designed a series of compounds to show that supramolecular interactions instead play a key role in governing the hysteresis loop of SMMs via controlling the efficiency of Raman relaxation. We chose the D5h symmetric or pentagonal-bipyramidal (PB) family of Dy(III) SMMs which has a cationic complex with the common formulae of [Dy(L)2(py)5]+ and a fixed anion of [BPh4]-. Here we vary only the peripheral parts of the axial L ligands with disparate strength of supramolecular interactions. For HL= cyclohexylmethanol (PB-hx) there is no intramolecular C‒H···π interactions; while for one phenyl ring based HL= benzyl alcohol (PB-bz) or (S)-(-)-1-phenylethanol (PB-pe) there are intermediate supramolecular interactions; and the largest HL = 9-anthracenemethanol (PB-an) does give the strongest C‒H···π interactions. Magnetic, spectroscopic and ab initio spin dynamics simulation studies provide solid evidence that these supramolecular interactions directly participate in the mitigation of two-phonon Raman relaxation process, supporting the observed gradual enhancement of the blocking temperature (TBH at the field sweep rate of 200 Oe/s) of 38 K, 42 K, and 46 K for PB-hx, PB-bz, PB-pe, and finally to 50 K for PB-an, the highest value ever reported for this class of compounds. Our study provides a new and promising paradigm to mitigate Raman relaxation and pave the way to novel SMMs with enhanced magnetic blocking temperature. Magnet ; Hysteresis ; Molecule ; Raman spectroscopy ; Supramolecular chemistry ; Single-molecule magnet ; Relaxation (psychology) ; Magnetic relaxation ; Nuclear magnetic resonance ; Materials science ; Chemical physics ; Crystallography ; Chemistry ; Condensed matter physics ; Physics ; Magnetic field ; Magnetization ; Optics ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Natasha Videcrantz Faurschou | Christian Pedersen
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Discovery of novel glycosylation methods using Bayesian optimization: lithium salt directed stereoselective glycosylations In recent years, Bayesian optimization has gained increasing interest as a tool for reaction optimization. Here we use Bayesian optimization in a reaction discovery fashion by treating the glycosylation reaction class as a black box function. This provides access to new areas of the glycosylation reaction space and leads to the discovery of novel stereoselective glycosylation methodologies, where stereoselectivity can be directed by the addition of lithium salts in interplay with other reaction conditions. Black box functions are inherently difficult to interpret, but we show how partial dependence plots can be used to infer trends from the obtained data in a similar fashion to the commonly used one-variable-at-time approach. Stereoselectivity ; Glycosylation ; Lithium (medication) ; Bayesian optimization ; Bayesian probability ; Chemistry ; Computational biology ; Computer science ; Combinatorial chemistry ; Machine learning ; Artificial intelligence ; Biology ; Biochemistry ; Medicine ; Internal medicine ; Catalysis Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research
Authors: J.S. Ajit
Source: Premier journal of science. (article, 2025-01-15)
Field: Materials Science — Biomaterials

Nanoparticles in Drug Delivery Nanoparticles are revolutionizing healthcare by offering innovative ways to achieve target-specific delivery of drugs. They range in size and chemistry and comprise various natural or artificial materials. Among these, inorganic, liposome-based, or polymer-based nanoparticles are extensively studied in generating novel therapeutics and vaccines. Each scaffold provides distinct benefits in terms of the types of cargo it can deliver and its ability to target specific sites. Notably, polymer engineering plays a crucial role in generating stimuli-responsive nanoparticles, significantly advancing tumor targeting. Nanoparticle-based drug delivery provides immense potential for generating novel medicines and vaccines and delivering them across various biological barriers. Moreover, the latest research involves integrating AI models to develop personalized drugs, further minimizing side effects and increasing the efficacy of therapeutics. Drug delivery ; Nanoparticle ; Drug ; Nanotechnology ; Materials science ; Medicine ; Pharmacology Nanoparticle-Based Drug Delivery
Authors: Alexander Wlodawer | Paweł Rubach | Zbigniew Dauter | Wojciech Dec | W. Minor | Dariusz Brzeziński | Mariusz Jaskólski
Source: Kinases and Phosphatases (article, 2025-09-11)
Field: Materials Science — Materials Chemistry

A Critical Look at the Crystal Structures of cAMP-Dependent Protein Kinases We have evaluated the quality of all 325 deposits in the PDB (as of December 2024) that correspond to (or contain) the catalytic domain of cAMP-dependent protein kinases (PKA). Detailed analysis was possible for 289 deposits of crystal structures that included not only the atomic coordinates but also structure factors. These structures represent 35 years of studies, and it is not surprising that the more recent structures are generally of better quality than the older ones. We did not encounter deposits with very severe problems, although some minor problems were found. To assess whether a uniform method of structure re-refinement, as implemented in the pipeline and website PDB-REDO, leads to significant improvement of structural models, we compared structure quality indicators for the originally refined structures and their counterparts resulting from PDB-REDO refinement. The re-refinement procedure significantly improved only some older structures, while its success was generally limited. We paid particular attention to the quality of small-molecule ligands, finding that most of them fit the electron density very well. This type of analysis helps identify the highest quality structures among many deposits for certain protein families and, thus, could be extended to other groups of proteins as well. Crystal structure ; Pipeline (software) ; Protein Data Bank (RCSB PDB) ; Quality (philosophy) ; Protein structure ; Protein Data Bank Enzyme Structure and Function ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Junfei Nie | Yunpiao Cai | Jinke Chen | Furong Chen | Jie Cao | Quan Li | Zhenlin Hu
Source: Photonics (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

Research Progress on Aging Detection of Composite Insulators Based on Spectroscopy The safety of composite insulators in high-voltage transmission lines is directly related to the stable operation of the power system, which is a fundamental condition for the normal functioning of people’s lives and industrial production. Composite insulators are exposed to outdoor conditions for extended periods of time, and with the increase in service life, they are subjected to aging due to external environmental factors and electrical stresses. This aging leads to a decline in their electrical insulation, mechanical properties, and other performance, which, in severe cases, may result in power system failures. Therefore, accurate assessment and detection of the aging status of composite insulators are particularly important. Traditional detection methods such as visual inspection, hardness testing, and hydrophobicity testing have limitations, including single functionality and susceptibility to environmental interference, which cannot comprehensively and accurately reflect the aging condition of the insulators. In recent years, spectroscopy-based detection technologies have been increasingly applied for the rapid detection of composite insulators due to their advantages, such as high sensitivity, non-contact measurement, and multi-dimensional information extraction. Common spectroscopic detection methods include Ultraviolet Discharge (UV Discharge), Fourier Transform Infrared (FTIR) Spectroscopy, Raman Spectroscopy (RS), Hyperspectral Imaging (HSI), Laser-Induced Breakdown Spectroscopy (LIBS), and Terahertz (THz) Spectroscopy. These methods offer non-contact, remote, and rapid capabilities, enabling detailed analysis of the insulator’s surface microstructure, chemical composition, and aging characteristics. This paper introduces = spectroscopy-based methods for detecting the aging status of composite insulators, analyzing the advantages and limitations of these methods, and discussing the challenges of their industrial application. Furthermore, the paper reviews the research progress and practical applications of spectroscopic techniques in the evaluation of insulator aging status, systematically summarizing important achievements in the field and providing an outlook for future developments. Composite number ; Raman spectroscopy ; Accelerated aging ; Infrared ; Spectroscopy ; Hyperspectral imaging ; Transmission (telecommunications) ; Ultraviolet High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Laser-induced spectroscopy and plasma
Authors: Yuya Ishizaki | M. Onishi | Tomoki Misaka | Mitsuo Hara | Hirokazu Yano | Hidenori Okuzaki | Jun Matsui | Tsuyoshi Hasegawa | Takuya Matsumoto | Hirofumi Tanaka | Shusaku Nagano
Source: Advanced Science (article, 2025-12-18)
Field: Materials Science — Polymers and Plastics

Utilizing Cooperative Proton–Electron Mixed Conduction Induced via Chemical Dedoping of Self‐Doped Poly(3,4‐ethylenedioxythiophene) Nanofilms for In‐Material Physical Reservoirs In this study, an intrinsic ion-electron (hole) coequally conductive state is introduced, induced by de-doping in self-doped poly(3,4-ethylenedioxythiophene) (S-PEDOT) nanofilms, enhances the performance of in-material physical reservoirs (PRs) through the cooperative utilization of both carriers. A chemical dedoping modulates the electrical characteristics of the S-PEDOT PRs. Impedance spectroscopy under controlled relative humidity (RH) conditions reveals that the predominant conducting carriers of the S-PEDOT nanofilms change systematically depending on the RH. Under low RH, the dominant carriers are holes. At a moderate RH (60-80%), the S-PEDOT nanofilm exhibits a hole-proton mixed conducting state. A further increase in RH leads to predominantly proton carrier conduction. Moreover, the PR performance of the S-PEDOT nanofilms is evaluated by wave generation and nonlinear autoregressive moving average (NARMA) tasks. The S-PEDOT PRs display the best performance at RHs ranging from 60% to 80% (mixed conducting state). Therefore, it is concluded that this high PR performance is attributed to the complex dynamics originating from the cooperative hole-proton mixed conducting state of the S-PEDOT nanofilms. The results obtain in the present study are the first report of PRs using intrinsically ion-electron mixed conducting states, paving the way for the development of high-performance material-based PRs. Electrical conductor ; Electrical impedance ; Dielectric spectroscopy ; Thermal conduction ; Nonlinear system ; Relative humidity Conducting polymers and applications ; Nanopore and Nanochannel Transport Studies ; Fuel Cells and Related Materials
Authors: Qi Wang | Juefei Wu | Yiyan Wang | Fanbang Zheng | Cuiying Pei | Yi Zhao | Weizheng Cao | Yulin Chen | Tian‐Long Xia | Shichao Yan | Yanpeng Qi
Source: Cell Reports Physical Science (article, 2025-02-01)
Field: Materials Science — Materials Chemistry

Giant negative area compressibility in layered Sn4P3 with enhanced superconductivity drastic increase after isostructural phase transition Superconductivity ; Compressibility ; Condensed matter physics ; Materials science ; Chemistry ; Physics ; Thermodynamics Boron and Carbon Nanomaterials Research ; High-pressure geophysics and materials ; Superconductivity in MgB2 and Alloys
Authors: Muhammed Zakir Tufan | Birol Üner
Source: Drvna industrija (article, 2025-09-18)
Field: Materials Science — Polymers and Plastics

Analysis of Heat-Treated Taurus Cedar (Cedrus libani) Wood Surface Properties with Fourier Transform Infrared (FTIR) Spectroscopy and Contact Angle Measurement This study examined the changes in the chemical properties of heat-treated cedar (Cedrus libani) wood as a function of four different treatment temperatures (120, 150, 180 and 210 &amp;deg;C) and three different treatment durations (2, 5 and 8 hours). Particular emphasis was placed on the changes observed in the 1740 cm-1 carbonyl absorption band in the FTIR spectra of the esterification reaction products, which occurred at 120, 180 and 210 &amp;deg;C for 2, 5 and 8 hours. Surface energies of the samples were also calculated using Young&amp;rsquo;s equation and contact angle measurements with three different liquids: water, glycerol, and hexane. Subsequently, the surface free energies were analyzed using the Lifshitz-van der Waals/acid-base (LW-AB) approach. FTIR analysis indicated that esterification reactions occurred more intensely at temperatures between 180 &amp;deg;C and 210 &amp;deg;C. Contact angle measurements revealed a decrease in polarity and a corresponding increase in non-polarity with increasing heat treatment temperature and duration. Free surface energy analysis demonstrated an increase in the LW component in cedar wood samples treated at 120, 180 and 210 &amp;deg;C for all treatment durations (2, 5 and 8 hours), indicating that surface modification had occurred. These results suggest an increase in nonpolar effects within the surface energy components of the samples, resulting in increased hydrophobicity. Contact angle ; Fourier transform infrared spectroscopy ; Analytical Chemistry (journal) ; Surface energy ; Infrared spectroscopy ; Spectroscopy ; Infrared Natural Fiber Reinforced Composites ; Wood Treatment and Properties ; Tribology and Wear Analysis
Authors: Iqra | Khin Soe | Chunhui Yang | Y.X. Zhang
Source: Buildings (review, 2025-09-29)
Field: Materials Science — Materials Chemistry

A Review of Recent Advances in MgO-Based Cementitious Composites for Green Construction: Mechanical and Durability Aspects The construction industry, as a major contributor to greenhouse gas emissions, urgently requires sustainable development solutions to achieve the Net Zero Emission Goal. Magnesium oxide (MgO)-based cementitious composites have emerged as promising alternatives due to their ability to reduce environmental impact and their potential to enhance structural integrity. Despite these advantages, limitations such as poor resistance to harsh environmental conditions and concerns over long-term durability continue to restrict their broader application. To better understand these strengths and limitations, this review investigates the influence of MgO; supplementary cementitious materials (SCMs) such as fly ash, silica fume, and rice husk ash. It also examines fibers, including polyethylene (PE), polypropylene (PP), polyvinyl alcohol (PVA), glass, sisal, and cellulose, and their effect on the mechanical and durability properties of MgO-based composites. Mechanical performance is assessed through compressive and tensile strength, while durability is evaluated in terms of porosity, permeability, water absorption, shrinkage (autogenous and drying), and carbonation resistance. Key challenges and future research directions to promote the use of MgO composites in sustainable construction are also identified. Durability ; Cementitious ; Shrinkage ; Carbonation ; Ultimate tensile strength ; Compressive strength ; Greenhouse gas ; Polypropylene Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Microwave Dielectric Ceramics Synthesis
Authors: Songya Cui | Dongxue Han | Guang Chen | Yufeng Yu | Peng Liang
Source: International Journal of Numerical Modelling Electronic Networks Devices and Fields (article, 2025-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

<scp>FDTD</scp> Simulation for Optimization of <scp>3D</scp> Two‐Layered Au Nanocone <scp>SERS</scp> Substrates ABSTRACT Surface‐enhanced Raman spectroscopy has emerged as a powerful tool for molecular detection, with 3D‐nanostructured substrates offering significant advantages in sensitivity enhancement and reproducibility. In this study, finite‐difference time‐domain methods were performed to optimize the design of 3D two‐layered Au nanocone SERS substrates. The electric (E) field distribution and enhancement were systematically analyzed for different nanocone configurations, including variations in the number of nanocones per layer. The results demonstrate that these substrates significantly amplify the E‐field intensity, primarily due to multiple plasmon coupling modes. Notably, the E‐field strength is approximately 1.5 times higher than that of the single primary Au nanocones. Furthermore, the simulations reveal that E hot spots are predominantly localized at the tips of the nanocones, where the highest field intensities are observed. These findings provide valuable insights for the rational design of high‐performance 3D SERS substrates and highlight the potential of two‐layered Au nanocone arrays for advanced molecular sensing applications. Finite-difference time-domain method ; Materials science ; Computer science ; Physics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Nanofabrication and Lithography Techniques ; Plasmonic and Surface Plasmon Research