jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shanding Zhou | Mingyu Zhang | Jiayu Wang | Xi Chen | Zhijie Xu | Yuanliang Yan | Yong Li
Source: International Journal of Nanomedicine (review, 2025-04-01)
Field: Materials Science — Biomaterials

Nanofibers in Glioma Therapy: Advances, Applications, and Overcoming Challenges Despite relentless effort to study glioma treatment, the prognosis for glioma patients remains poor. The main obstacles include the high rate of recurrence and the difficulty of passing the blood-brain barrier (BBB) for therapeutic drugs. Nanomaterials owing to their special physicochemical properties have been used in a wide range of fields thus far. The nanodrug delivery system (NDDS) with the ability of crossing the BBB, targeting glioma site, maintaining drug stability and controlling drug release, has significantly enhanced the anti-tumor therapeutic effect, improving the prognosis of glioma patients. Aligned nanofibers (NFs) are ideal materials to establish in vitro models of glioma microenvironment (GME), enabling the exploration of the mechanism of glioma cell migration and invasion to discover novel therapeutic targets. Moreover, NFs are now widely used in glioma applications such as radiotherapy, phototherapy, thermotherapy and immunotherapy. Despite the absolute dominance of NFs in anti-glioma applications, there are still some problems such as the further optimization of NDDS, and the impact of interactions between nanofibers and the protein corona (PC) on glioma therapy. This paper will shed light on the latest glioma applications of NFs in drug delivery systems and mimicking the tumor microenvironment (TME), and discuss how to further optimize the NDDS and eliminate or utilize the nanomedicine-PC interactions. Glioma ; Nanotechnology ; Nanofiber ; Materials science ; Medicine ; Cancer research Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications ; Tissue Engineering and Regenerative Medicine
Authors: Martina Crippa | Claudio Perego | Giovanni M. Pavan
Source: Nature Communications (article, 2025-05-30)
Field: Materials Science — Biomaterials

Non-trivial stimuli-responsive collective behaviours emerging from microscopic dynamic complexity in supramolecular polymer systems Supramolecular polymers are composed of monomers that self-assemble non-covalently generating distributions of fibres in continuous exchange-and-communication with each other and the surroundings. Intriguing collective properties may emerge in such molecular-scale complex systems, following mechanisms often difficult to ascertain. Here we show how non-trivial collective behaviours may emerge in dynamical supramolecular polymer systems already at low-complexity levels. We combine minimalistic models, simulations, and advanced statistical analyses investigating how cooperative and non-cooperative supramolecular polymer systems respond to a specific stimulus: i.e., the addition of molecular sequestrators perturbing their equilibrium. Our data show how, while in a non-cooperative system all assemblies populating the system suffer uniformly the perturbation, in a cooperative system the larger/stronger assemblies survive at the expense of the smaller/weaker entities. Collective behaviours typical of larger-scale and more complex (social, economic, etc.) systems may thus emerge even in relatively simple self-assembling systems from the internal (microscopic) dynamic heterogeneity of their ensembles. Supramolecular chemistry ; Supramolecular polymers ; Collective behavior ; Polymer ; Computer science ; Complex system ; Statistical physics ; Perturbation (astronomy) ; Chemical physics ; Nanotechnology ; Monomer ; Self organisation ; Self-organization ; Biological system ; Materials science ; Physics ; Molecule ; Artificial intelligence ; Biology ; Cognitive science Supramolecular Self-Assembly in Materials ; Material Dynamics and Properties ; Pickering emulsions and particle stabilization
Authors: Manon Meunier | Martina Haack | Dania Awad | Thomas Brück | Khalijah Awang | Marc Litaudon | Frédéric Saubion | Marc Legeay | Dimitri Bréard | David Guilet | Séverine Derbré | Andreas Schinkovitz
Source: Talanta (article, 2025-01-23)
Field: Chemistry — Spectroscopy

Matrix free laser desorption ionization coupled to trapped ion mobility mass spectrometry: an innovative approach for isomer differentiation and molecular network visualization The chemical profiling of complex mixtures of natural products (NPs) is a major challenge in analytical chemistry and generally addressed by liquid chromatography coupled to mass spectrometry (LC-MS). In recent years also matrix free laser desorption ionization-mass spectrometry (LDI-MS) has become a versatile and time efficient complement to LC-MS. However, the absence of chromatographic separation in LDI-MS does not permit the differentiation of isomers. Providing a potential solution to this problem, the current work presents a combined LDI-Ion mobility spectrometry-tandem mass spectrometry (LDI-IMS-MS<sup>2</sup>) approach, which facilitated the successful differentiation of four constitutional xanthone isomers namely butyraxanthone D, cratoxylone, garcinone D and parvixanthone G. In addition, the experimental collision cross section (CCS) distribution values of nine unreported xanthones are described. Based on these results, a proof of concept for the so far unexplored concept of a LDI-IMS-MS<sup>2</sup> based molecular network is being presented. Chemistry ; Mass spectrometry ; Ionization ; Desorption ; Ion ; Ion-mobility spectrometry ; Laser ; Matrix (chemical analysis) ; Soft laser desorption ; Mass spectrometry imaging ; Matrix-assisted laser desorption electrospray ionization ; Analytical Chemistry (journal) ; Matrix-assisted laser desorption/ionization ; Atomic physics ; Thermal ionization mass spectrometry ; Chromatography ; Physical chemistry ; Organic chemistry ; Optics Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Qiang Wang | Xiong Li | Junjie Shi | Zhenxu Wu | Keying Zhang | Tao Zhang
Source: Journal of Fluorescence (article, 2025-09-17)
Field: Materials Science — Materials Chemistry

Theoretical Study of the Effect of the Terminal Groups of Triphenylamine Donors on the Photophysical Properties of D-A-π-A Dye Sensitizers Triphenylamine ; Electron donor ; Cyanoacetic acid ; Excited state ; Benzene ; Reactivity (psychology) ; Terminal (telecommunication) ; Conjugate Photochromic and Fluorescence Chemistry ; bioluminescence and chemiluminescence research ; Photochemistry and Electron Transfer Studies
Authors: Arkadiusz Szczęśniak | Aliaksandr Martsinchyk | Olaf Dybiński | Katsiaryna Martsinchyk | J. Milewski | Łukasz Szabłowski | Jack Brouwer
Source: Sustainability (article, 2025-12-15)
Field: Materials Science — Materials Chemistry

Analysis of Industrial Flue Gas Compositions and Their Impact on Molten Carbonate Fuel Cell Performance for CO2 Separation The study examines the influence of diverse flue gas compositions on the operational parameters and efficiency of MCFCs (molten carbonate fuel cells) as CO2 separation devices to provide foundational knowledge on MCFC operation under various industrial conditions. MCFCs inherently rely on the presence of CO2 at the cathode, where it combines with oxygen to form carbonate ions that migrate through the electrolyte; thus, CO2 acts as a carrier species rather than a fuel, enabling simultaneous electricity generation and CO2 separation. The findings indicate that MCFCs are most effective when operated with CO2-rich flue gases, such as those from coal and lignite-fired power plants with CO2 contents of roughly 12–15 vol.% and O2 contents of 2–6 vol.%. In these cases, CO2 reduction rates of up to 80% can be achieved while maintaining favorable cell voltages. Under such conditions, relevant also for the cement industry (CO2 between 15 and 35 vol.%), the Nernst voltage can reach about 1.18 V. In contrast, flue gases from gas turbines, which typically contain only 4–6 vol.% CO2 and 11–13 vol.% O2, result in lower Nernst voltages (0.6–0.7 V) and a decrease in efficiency. To address this issue, potential modifications to the MCFC electrolyte are suggested to enhance oxygen-ion conductivity and improve performance. By quantifying the operational window and CO2-reduction potential for different sectors at 650 °C and 1 atm using a reduced-order model, the paper provides a technology assessment that supports sustainable industrial operation and the design of CCS (carbon capture and sequestration) strategies in line with climate goals. Flue gas ; Molten carbonate fuel cell ; Carbonate ; Flue ; Electrolyte ; Carbon capture and storage (timeline) ; Coal ; Electricity generation Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Catalysts for Methane Reforming
Authors: Eduard Bykov | Wei Liu | Konstantin Skokov | Franziska Scheibel | Oliver Gutfleisch | J. Wosnitza | Tino Gottschall
Source: Communications Materials (article, 2025-08-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly reversible magnetocaloric effect in Gd5Si0.25Ge3.75 and Gd5Si0.5Ge3.5 under moderate magnetic fields for hydrogen liquefaction Abstract For magnetic cooling with the goal of hydrogen liquefaction, magnetocaloric materials with outstanding magnetic-entropy and adiabatic temperature changes (Δ S T and Δ T a d ) are required, covering the temperature range from liquid nitrogen to the condensation point of hydrogen at 20 K. Although second-order rare-earth-based intermetallic compounds show large Δ S T and Δ T a d near 20 K, their performance decreases drastically with increasing temperature. Here, compounds with first-order transition can be beneficial, if the reversibility of the magnetocaloric effect is ensured. In this work, we report that Gd 5 Si 0.25 Ge 3.75 and Gd 5 Si 0.5 Ge 3.5 exhibit highly reversible magnetocaloric effects near 55 and 80 K, respectively, in a magnetic field of 5 T despite significant thermal hysteresis. The high reversibility originates from the rapid shift of the transition temperature with magnetic field. Since superconducting coils are widely used to generate magnetic fields up to 5 T in existing magnetic refrigeration prototypes, this work proves that first-order magnetocaloric materials with significant thermal hysteresis can be promising candidates for hydrogen liquefaction in moderate magnetic fields. Magnetic refrigeration ; Liquefaction ; Hydrogen ; Materials science ; Magnetic field ; Chemistry ; Thermodynamics ; Physics ; Magnetization ; Organic chemistry Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Thermal Expansion and Ionic Conductivity
Authors: Pavankumar Sonawane | Raju Panchal | Deepak M. Deshmukh | Pritam Patil | Gautam A. Deshpande | Srinidhi Campli
Source: Journal of Mines Metals and Fuels (article, 2025-01-07)
Field: Materials Science — Biomaterials

Tribological Analysis of Nanocellulose-Epoxy Composites: Impact of Nanocellulose Concentration on Friction and Wear Characteristics The paper deals with tribological behaviours of nanocellulose-epoxy composites having different concentrations of nanocellulose with respect to friction and wear during testing. Experiments were conducted under different conditions using a pin-on-disk apparatus, with loads of 5, 10 and 15kg, speeds of 200, 300 and 400rpm and durations of 8, 10.6 and 16 minutes. The tested composites contained nanocellulose concentrations of 3, 6, 9, 15 and 21 % by weight. It was seen that the value of the coefficient of friction and the wear rate were a function of the applied load and the concentration of nanocellulose; the rise in the concentration, for the most part, improved the wear resistance and stabilised the frictional behaviour. The present work points to the potential of these composites in applications where materials with high wear resistance and low friction are essential such as brake pads, clutch plates and bearings. However, care needs to be exercised in choosing the concentration of nanocellulose for effective application. Major Findings: The study found that increasing nanocellulose concentration in epoxy composites improves wear resistance and stabilises frictional behaviour. Concentrations between 9% and 15% were most effective in reducing wear and maintaining consistent friction under varying conditions. The highest wear resistance was observed at 21% nanocellulose content. Nanocellulose ; Materials science ; Tribology ; Composite material ; Epoxy ; Clutch ; Dry friction ; Friction coefficient ; Wear resistance ; Lubricity ; Cellulose ; Chemical engineering Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging
Authors: Sivani Baskaran | Parviel Chirsir | Shira Joudan | Raoul Wolf | Evan Bolton | Paul Thiessen | Emma Schymanski
Source: ACS Environmental Au (review, 2025-07-29)
Field: Chemistry — Physical and Theoretical Chemistry

Reporting Chemical Data in the Environmental Sciences Environmental sciences, including environmental chemistry and toxicology, are highly interdisciplinary fields that integrate researchers with various backgrounds and expertise. This interdisciplinary aspect is critical to addressing issues of chemical pollution, environmental sustainability, and health. However, a standardized method for reporting chemical data is needed to address these issues effectively. This becomes increasingly important as both the number of chemical structures and our reliance on and use of computational analysis and cheminformatics tools grow. This paper provides background, examples, and recommendations on how to report chemical data in a findable, accessible, interoperable, and reproducible (FAIR) manner within environmental science disciplines. Ultimately, the goal is to broaden the scope and applicability of environmental research to help the entire community tackle the issues of chemical pollution and sustainability in a comprehensive manner. Data science ; Environmental science ; Computer science History and advancements in chemistry ; Geochemistry and Geologic Mapping
Authors: Željka Ujević Andrijić | Nikola Rimac
Source: Sensors (article, 2025-08-09)
Field: Materials Science — Biomaterials

Data-Driven Fouling Detection in Refinery Preheat Train Heat Exchangers Using Neural Networks and Gradient Boosting Fouling detection in refinery crude distillation unit (CDU) preheat trains is essential for maintaining energy efficiency and operational reliability. This study presents a virtual sensing approach for fouling monitoring using data-driven and semi-empirical models. Specifically, Long Short-Term Memory (LSTM) neural networks, Extreme Gradient Boosting (XGB), and the ɛ-NTU method (effectiveness-Number of Transfer Units) were compared for predicting heat exchanger outlet temperatures, which serve as indicators of fouling. Models were trained on clean operational data to estimate baseline performance. A growing discrepancy between predicted and actual outlet temperatures over time indicated heat transfer degradation. Fouling resistance was calculated from the difference between predicted and actual heat transfer coefficients, enabling effectiveness loss assessment. The LSTM model showed high accuracy in capturing dynamic operational trends, while XGB provided a lightweight alternative with limited extrapolation capability under unfamiliar conditions. Both models outperformed the ɛ-NTU approach in fouling detection sensitivity. Inefficiencies from a single fouled exchanger were estimated to result in an additional 175 tons of CO<sub>2</sub> emissions and an economic loss of approximately EUR 12,000 over two months. This study highlights the potential of AI-enabled virtual sensors for real-time fouling monitoring in industrial heat exchangers. Such tools can significantly enhance predictive maintenance strategies, improve energy efficiency, and reduce emissions. Fouling ; Refinery ; Heat exchanger ; Artificial neural network ; Process engineering ; Gradient boosting ; Environmental science ; Computer science ; Heat transfer ; Engineering ; Simulation ; Machine learning ; Environmental engineering ; Mechanical engineering ; Chemistry Calcium Carbonate Crystallization and Inhibition ; Fluid Dynamics and Mixing ; Fault Detection and Control Systems
Authors: P. S. Shivakumar Gouda | Sandeepkumar Gowda | B. H. Maruthi Prashanth | Asif Iqbal Mulla | Girish Ariga | Archana Nandibewoor | Abhilash Edacherian
Source: Polymer Composites (article, 2025-06-26)
Field: Materials Science — Polymers and Plastics

Role of Mesoscale Wire Mesh in Abaca–Pineapple–Epoxy Composites for Improved Mechanical Properties—An Experimental Study With <scp>ANN</scp> Prediction ABSTRACT This study examines how microscaled wire mesh reinforcement affects the mechanical performance of abaca–pineapple–epoxy composites. The composite structure incorporates four types of microsized wire meshes: stainless steel (SSWM), mild steel (MSWM), aluminium (AWM), and plastic (PWM). These were evaluated for their influence on tensile, flexural, impact, interlaminar shear, and fracture properties. Composites were fabricated using the hand layup method followed by hot pressing. Notably, the composites reinforced with MSWM demonstrated significantly better mechanical performance compared to the unreinforced abaca‐pineapple (PA) composite, with improvements of 34% in tensile strength, 38% in flexural strength, and 46% in interlaminar shear strength (ILSS). Furthermore, the fracture toughness increased by 78%, the impact strength rose by 72%, and hardness increased by 42%, underscoring the effectiveness of mild steel reinforcement.A machine learning‐based artificial neural network (ANN) model was developed to predict tensile strength and elastic modulus, achieving accuracy rates of 85% and 93%, respectively, for the MSWM composite. The ANN model demonstrated strong alignment between predicted and experimental results, affirming its capability to model complex behavior in hybrid composites. From the SEM analysis, it was observed that there is strong adhesion between MSWM and the matrix. These findings indicate that MSWM‐reinforced NF composites offer promising potential for structural applications in automotive, packaging, and construction industries. Materials science ; Composite material ; Epoxy ; Mesoscale meteorology ; Meteorology Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies
Authors: Bo Cheng | Yuxiao Zou | Taohua Liang | A.L. Ye | Kunpeng Zhai | Longfeng Lv
Source: Crystals (article, 2025-11-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Long-Wave Infrared Circularly Polarized Photodetector Based on an Array of Trapezoidal Silicon Pillars Integrating metasurface-based polarizing filters atop photodetectors enables the expansion of detection capabilities from intensity to polarization, offering significant potential for applications requiring high-precision discrimination in scientific, industrial, and defense sectors. However, such metasurfaces often introduce optical efficiency losses. Here, we present a long-wave infrared (8.6 μm) circularly polarized photodetector capable of direct chiral discrimination, eliminating the need for additional optical components. The polarization selectivity arises from Guided-Mode resonances (GMRs) excited by two horizontally offset right-trapezoidal unit cells within a chiral metasurface. This design exhibits a pronounced transmittance contrast (~100%) between left circularly polarized light (LCP) and right circularly polarized light (RCP) while maintaining fabrication simplicity via a conventional single-step lithographic process. The proposed detector is expected to achieve high-dimensional physical characterization by resolving polarization-encoded vectorial information, demonstrating enhanced performance in complex environments. Photodetector ; Circular polarization ; Polarization (electrochemistry) ; Detector ; Transmittance ; Offset (computer science) ; Lithography ; Fabrication Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Plasmonic and Surface Plasmon Research
Authors: Buer Song | Zarifa Murtazaeva | Lifei Nie | Rustamkhon Kuryazov | Shukhrat Gaybullaev | Chao Niu | Khurshed Bozorov | Haji Akber Aisa | Jiangyu Zhao
Source: Molecules (article, 2025-07-10)
Field: Chemistry — Organic Chemistry

Pyrrolopyrimidines: Design, Synthesis and Antitumor Properties of Novel Tricyclic Pyrrolo [2,3-d]pyrimidine Derivatives The pyrrolo[2,3-<i>d</i>]pyrimidine (7-deazapurine) scaffold is a unique heterocyclic system included in the composition of most nucleotides. In this study, series of the pyrrolo[2,3-<i>d</i>]pyrimidine-imines and 3-<i>halo</i>-substituted pyrrolo[2,3-<i>d</i>]pyrimidines were designed and prepared in high yields. Condensed pyrimidines are obtained via carbonyl-amine condensation and carbon-halogen bond formation. Pyrrolo[2,3-<i>d</i>]pyrimidine-imines containing a bromine substituent at position C-4 of the phenyl ring and azepine side-ring exhibited superior antitumor activity on the colon cancer HT-29 cell line; IC<sub>50</sub> values were 4.55 and 4.01 µM, respectively. These results revealed an interesting pattern, where condensed pyrimidinones containing an azepine ring demonstrated selective antitumor activity on the colon cancer cell line HT-29. In addition, the molecular docking results suggest that compound <b>8g</b> provided a thorough understanding of its interactions with the DDR2 active site. This could pave the way for further development and optimization of DDR-targeting drugs, contributing to advancements in cancer therapeutics. This lead compound may serve as design templates for further studies. Pyrimidine ; Azepine ; Chemistry ; Stereochemistry ; Substituent ; Ring (chemistry) ; Combinatorial chemistry ; Organic chemistry Synthesis and Reactivity of Heterocycles ; HIV/AIDS drug development and treatment ; Quinazolinone synthesis and applications
Authors: José Daniel Sierra Murillo
Source: Atoms (article, 2025-01-09)
Field: Chemistry — Spectroscopy

Chemical Lasers Based on Polyatomic Reaction Dynamics: Research of Vibrational Excitation in a Reactive The research presented by the author investigates a polyatomic reaction occurring in the gas phase. This study employs the Quasi-Classical Trajectory (QCT) approach using the Wu–Schatz–Lendvay–Fang–Harding (WSLFH) potential energy surface (PES), recognized as one of the most reliable PES models for this type of analysis. The substantial sample size enables the derivation of detailed results that corroborate previous findings while also identifying potential objectives for future experimental work. The Gaussian Binning (GB) technique is utilized to more effectively highlight the variation in the total angular momentum (J′) of the excited product molecule, HOD*. A key aim of the study is to explore the reaction dynamics due to their importance in excitation and emission processes, which may contribute to the development of a chemical laser based on this reaction. Increasing the vibrational level, v, of one reactant, D2, significantly enhances the excitation of HOD* and shifts the P(J′) distributions towards higher J′ values, while also broadening the distribution. Although the current research focuses on a few initial conditions, the author plans to extend the study to encompass a wider range of initial conditions within the reaction chamber of this type of chemical laser. Polyatomic ion ; Excitation ; Excited state ; Work (physics) ; Atomic physics ; Reaction dynamics ; Laser ; Angular momentum ; Physics ; Range (aeronautics) ; Gaussian ; Chemical reaction ; Molecule ; Chemistry ; Materials science ; Thermodynamics ; Classical mechanics ; Quantum mechanics Spectroscopy and Laser Applications ; Laser Design and Applications ; Spectroscopy and Quantum Chemical Studies