jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Seyed Abdollah Shojaei
Source: Iraqi journal of oil and gas researches (article, 2025-10-04)
Field: Chemistry — Analytical Chemistry

A Critical Review of Challenges in Thermodynamic Modeling of Asphaltene Precipitation: Insights from Experimental Complexity and Diverse Approaches Work (physics) ; Lead (geology) ; Context (archaeology) ; Experimental data Petroleum Processing and Analysis ; NMR spectroscopy and applications ; Hydrocarbon exploration and reservoir analysis
Authors: Yashodhan M. Nair | Aruna R. Menon | Zonghao Lin | Michiel R. L. Vossenberg | Vanisha Munsamy-Govender | David C. Young | Ana M. Xet-Mull | Gregory H. Babunovic | Tan‐Yun Cheng | Sahadevan Raman | Kyu Y. Rhee | Jeremy M. Rock | Annemieke de Jong | Adriaan J. Minnaard | Jacob A. Mayfield | David M. Tobin | D. Branch Moody
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-11-07)
Field: Chemistry — Organic Chemistry

Mapping unsolved lipidomes accelerates lipid discovery in major bacterial pathogens Unlike gene-first approaches to understanding bacterial pathogenesis, molecule-forward discovery can uncover unexpected chemical diversity. Here, new lipidomic analytical methods and quality metrics defined the large scope of unknown lipids in the world's deadliest pathogen, <i>Mycobacterium tuberculosis</i> (Mtb). This map allowed rapid discovery of Mtb lysyldiacylglycerol linked to the biosynthetic gene <i>lysX</i>, which controls <i>in vivo</i> infection outcomes in moth larvae, mice, guinea pigs, and here, zebrafish. A broader search for orthologous lysyltransferase domains identified the <i>Staphylococcus aureus</i> virulence gene <i>mprF</i>, where the same lipoamino acid was shown to be a previously unknown biosynthetic product. Thus, lipidomic mapping showed that the cell envelope composition of well-studied bacterial pathogens remains substantially unsolved and offers a new way to generate lists of discoverable lipids to accelerate molecular discovery. Virulence ; Gene ; Drug discovery ; Cell envelope ; Lipidomics ; Bacteria ; Bacterial genetics Antimicrobial agents and applications ; Bacterial biofilms and quorum sensing ; Tuberculosis Research and Epidemiology
Authors: López de Luzuriaga Fernández, José María [0000-0001-5767-8734] | Busto Sancirián, Jesús Héctor [0000-0003-4403-4790]
Source: RIUR (Universidad de La Rioja) (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

II Jornada de Química IQUR: Instituto de Investigación en Química de la Universidad de La Rioja Context (archaeology) ; Population ; Work (physics) History and advancements in chemistry ; Inorganic and Organometallic Chemistry ; Historical Studies in Science
Authors: G. Suganya Priyadharshini | R. Sathiskumar | S. Gokulkumar
Source: Journal of Vinyl and Additive Technology (article, 2025-12-25)
Field: Materials Science — Biomaterials

Characterization of <i>Blepharis maderaspatensis</i> Nanocellulose‐Reinforced <scp>PLA</scp> / <scp>EVA</scp> Biocomposites: Mechanical, Thermal, and Morphological Analysis ABSTRACT This study investigated the development and characterization of 3D‐printed poly (lactic acid) (PLA)/ethylene‐vinyl acetate (EVA) biocomposites reinforced with Blepharis maderaspatensis nanocellulose. Nanocellulose was extracted from B. maderaspatensis leaves and incorporated into PLA/EVA blends at 1, 3, and 5 wt% loadings. The biocomposites were extruded into filaments and 3D‐printed using fused deposition modeling (FDM). FTIR analysis confirmed the successful incorporation of nanocellulose and the presence of hydrogen bonding interactions between the filler and matrix. Mechanical testing revealed that the 1 and 5 wt% filler loadings enhanced the tensile strength (28.5 and 27.9 MPa, respectively) and impact resistance (12.1 and 14.3 kJ/mm 2 , respectively), while 3 wt.% loading maximized the flexural strength (74.2 MPa) and compressive strength (31.6 MPa). The Shore D hardness remained stable (72–74) across all formulations. TGA indicated high thermal stability with onset degradation temperatures of approximately 305°C–310°C and maximum degradation rates of 392°C–395°C. SEM and EDS confirmed uniform filler dispersion at 1 wt% and largely uniform dispersion at 5 wt%, though localized agglomerated regions were also present, explaining the balance of improved mechanical toughness but hindered crystallization. These findings demonstrate that B. maderaspatensis nanocellulose is a sustainable reinforcement for PLA/EVA composites, enabling tunable mechanical and thermal properties for biomedical three‐dimensional (3D) printing applications. Nanocellulose ; Ultimate tensile strength ; Thermal stability ; Shore durometer ; Toughness ; Characterization (materials science) ; Flexural strength ; Dispersion (optics) ; Filler (materials) ; Degradation (telecommunications) biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies
Authors: Mohd. Faheem | Vaibhav Pandey | Manisha Prasad | Manish Dixit
Source: Research Square (preprint, 2025-09-01)
Field: Chemistry — Organic Chemistry

In-Silico Study of Thiazolidinone-linked Glu-Ureido based PSMA Ligands for PET Applications In silico ; Chemistry ; Computational biology ; Combinatorial chemistry ; Pharmacology ; Biochemistry ; Medicine ; Biology ; Gene Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Dendrimers and Hyperbranched Polymers
Authors: Xin Li | Wei Liu
Source:  (article, 2025-04-23)
Field: Materials Science — Materials Chemistry

Research on Predicting the Wear Degree of Elevator Brake-shoe Based on Digital Twin Technology Block brake is the key equipment to ensure the safe operation of the passenger elevator. In the long-term work, the brake performance of the brake shoe is gradually degraded, which affects the safety of the elevator. This paper presents a digital twin monitoring method for block brake shoe wear, and predicts the remaining life of brake shoe based on the digital twin model. The brake vibration signal is collected, the vibration signal is converted into image signal by Gram Angle field (GAF), the brake shoe wear is identified by machine learning, and the brake shoe finite element model is reconstructed according to the identification results of the wear amount, so as to realize the synchronous mapping between the block brake shoe and the virtual digital model. The results show that the method has good feasibility, can monitor the wear state of brake shoe in real time, and display the wear position distribution of brake shoe, which provides a new method for intelligent monitoring level of elevator. Elevator ; Brake ; Automotive engineering ; Degree (music) ; Computer science ; Engineering ; Structural engineering ; Acoustics Metal Alloys Wear and Properties
Authors: Shatha Ghazi Marhoon | Amer Mustafa Al-Sammarraie
Source: International Journal of Mechanical and Thermal Engineering (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Based-predicting of tribological properties in brass and bronze under variable loads This study investigated the tribological behavior of copper-based alloys, specifically Admiralty Brass, under varying loads during a continuous 30-minute sliding test. Results showed a direct correlation between applied load and contact temperature, which reaching about 42 °C under a 1500 g load and staying below 32 °C at 250 g. This temperature rise is due to increased surface pressure and frictional heat. Although Admiralty Brass has good mechanical properties, it exhibited higher sensitivity to temperature compared to other alloys like copper-brass. An Adaptive Neuro-Fuzzy Inference System (ANFIS) model was developed to predict the coefficient of friction based on parameters such as load, sliding time, and specimen type. The model showed high accuracy with a 0.67% error. For Bronze alloy, the prediction error was 4.60%, while for Admiralty Brass, it a 2.52%. The friction force prediction error was as low as 0.02%, confirming the model’s reliability for performance forecasting and material selection. Brass ; Bronze ; Tribology ; Metallurgy ; Variable (mathematics) ; Materials science ; Forensic engineering ; Geology ; Engineering ; Copper ; Mathematics ; Mathematical analysis Metal Alloys Wear and Properties ; Material Properties and Applications ; Metallurgy and Material Forming
Authors: Vipin Kumar | Shivani Sharma | A.K. Singh
Source: Frontiers in Medical Technology (review, 2025-11-20)
Field: Materials Science — Polymers and Plastics

Nanoparticles: a new frontier in neurodegenerative disease therapy Nanoparticle-based drug delivery systems, such as liposomes, polymeric micelles, dendrimers, and other nanosized carriers, have emerged as promising strategies to improve the targeted delivery of therapeutic agents to the brain. These nanoparticles can be engineered to encapsulate drugs, facilitating their passage across the BBB, enabling localized treatment of the regions affected by neurodegeneration. Nanoparticles are characterized by their small size, large surface area, and possibility of functionalization, which allows them to be useful in many areas, including improved bioavailability, decreased systemic side effects, and improved therapeutic efficacy. Additionally, nanoparticles may also be surface-modified with appropriate ligands like antibodies, peptides, or small molecules, which exhibit specific interactions with receptors or cellular targets associated with the disease process. Such targeting has the potential to make targeted drug delivery possible, allowing therapeutic factors that can damage the healthy part of the brain to be delivered only to the diseased region. Furthermore, probable treatments for neurodegenerative diseases are also reviewed with the potential for complexation of different therapeutic agents, including small molecules, proteins, RNA, lipid nanoparticles and gene therapies with nanoparticle-based systems. Drug delivery ; Disease ; Drug ; Targeted drug delivery ; Genetic enhancement ; Therapeutic approach ; Drug discovery ; Gene delivery Dendrimers and Hyperbranched Polymers ; Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems
Authors: Wenjing Zhu | Liangliang Zhai | Wenhao Du | Li Xiao | Zhiqiao Gao | Huan Wang | Yang Li
Source: Agriculture (article, 2025-12-09)
Field: Chemistry — Analytical Chemistry

Applications of Polarization Spectroscopy in Agricultural Engineering: A Comprehensive Review Non-destructive testing (NDT) methods are increasingly applied in modern agriculture to enable the rapid, efficient, and non-invasive evaluation of crops and agricultural products. Among these, polarization spectroscopy analysis (PSA) combines polarization information with spectral data to provide detailed insights into plant and soil properties. This review summarizes the principles and key parameters of polarimetry and highlights PSA applications, including crop health monitoring, pest and disease detection, chlorophyll and nutrient estimation, seed quality assessment, and soil moisture and pollution evaluation. PSA demonstrates advantages over conventional spectroscopy by revealing structural information and maintaining robustness in complex environments. Its ability to support precision agriculture through the real-time monitoring and early detection of stress factors underscores its potential for smart agricultural systems. Future efforts should focus on data fusion, model optimization, equipment miniaturization, and enhanced adaptability to fully realize PSA’s role in intelligent agriculture. Agriculture ; Adaptability ; Precision agriculture ; Robustness (evolution) ; Polarimetry ; Polarization (electrochemistry) Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Soil Geostatistics and Mapping
Authors: L.F. Bonetti | Fernanda Roberta Marciano | Gabriely Gonçalves Lima | Renan Matos Monção | Luz Stefany Murcia Correa | Elver Juan de Dios Mitma Pillaca | E.J. Corat | Vladimir Jesús Trava-Airoldi
Source: Revista Brasileira de Aplicações de Vácuo (article, 2025-12-16)
Field: Materials Science — Materials Chemistry

DIAMOND-LIKE CARBON FILMS: IMPROVED PROPERTIES AND NEW APPLICATIONS Since 1972, diamond-like carbon (DLC) thin films have attracted great scientific and technological interest due to their unique properties, notably the high adhesion on metallic and non-metallic substrates, allowing them to expand their applications to areas such as space and biological. DLC films can be obtained by various techniques, such as physical vapor deposition, ion beam-assisted deposition, and plasma enhancement chemical vapor deposition (PECVD). This review focused on the studies of the Diamond and Related Materials Research Group, which compared various techniques and selected direct current (DC) pulsed PECVD for its low cost and versatility. The studies focused on determining the coating parameters such as adhesion, hardness, friction, wear resistance, biocompatibility, structural stresses, and scalability. Next, the group improved the DC pulsed PECVD with the introduction of the concept of ion and electron confinement. This innovative method has made it possible to obtain better plasma density at low pressures, improving the characteristics of the film. The non-collision growth process resulted in a harder DLC, with better adhesion, less wear, and maintained biocompatibility. The system has proven to be effective, cost-effective, easy to use, and scalability even for complex geometries Plasma-enhanced chemical vapor deposition ; Chemical vapor deposition ; Diamond-like carbon ; Carbon fibers ; Thin film ; Plasma ; Carbon film ; Diamond Diamond and Carbon-based Materials Research ; Nanotechnology research and applications ; Fullerene Chemistry and Applications
Authors: Ingo Widmann | Birgit Fuchs | Klaus Wurst | Hubert Huppertz
Source: Zeitschrift für Naturforschung B (article, 2025-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The compound (NH<sub>4</sub>)<sub>0.64</sub>B<sub>4.36</sub>O<sub>6.72</sub>(OH)<sub>0.28</sub>(NH<sub>3</sub>)<sub>0.36</sub> representing the first ammine/ammonium borate Abstract Orthorhombic crystals of the composition (NH 4 ) 0.64 B 4.36 O 6.72 (OH) 0.28 (NH 3 ) 0.36 have been synthesized from boron oxide, boron nitride and boric acid in a Walker-type multianvil press under high-pressure/high-temperature conditions of 12.0 GPa and 1,300 °C. The compound crystallizes in the space group Pmn 2 1 (no. 31) with two formula units per unit cell ( Z = 2). Its lattice parameters have been determined to be a = 10.7906(4), b = 4.59980(2), and c = 4.2317(2) Å. The structure was elucidated by single-crystal X-ray diffraction, revealing a network of corner-sharing tetrahedra, which form cages containing disordered [NH 4 ] and [BNH 3 ] units. The compound was characterized using powder X-ray diffraction along with vibrational spectroscopy. Chemistry ; Analytical Chemistry (journal) ; Materials science ; Environmental chemistry Crystal Structures and Properties ; Chemical Synthesis and Characterization ; Inorganic Chemistry and Materials
Authors: Flor Y. Ramírez-Castillo | Alma L. Guerrero-Barrera | Francisco Javier Avelar-González | Abraham Loera‐Muro | Cynthia D. Gutiérrez-Montiel | Paloma María Campos-Navarro | Mariana M. Herrera-Saucedo
Source: Revista Internacional de Contaminación Ambiental (article, 2025-12-02)
Field: Chemistry — Analytical Chemistry

Fitorremediación de colorantes sintéticos mediante Lemna minuta Los colorantes son sustancias químicas que se utilizan en la industria en general para dar color a los productos. Sin embargo, los colorantes son considerados uno de los principales compuestos contaminantes de los cuerpos de agua. Estos químicos pueden ser mutagénicos, carcinogénicos, alergénicos y citotóxicos para todas las formas de vida. Los tratamientos convencionales para su eliminación tienen alto costo, baja eficiencia y la inaplicabilidad a una amplia variedad de tinturas. La fitorremediación es una serie de técnicas ecológicas, limpias y de bajo costo utilizada para la erradicación de contaminantes del ambiente mediante la utilización de plantas. En este estudio, se evaluó la capacidad fitorremediadora de la planta flotante Lemna minuta para la remoción de los colorantes verde de malaquita (VM, 5 y 10 mg/L), acetato de violeta de cresilo (VC, 5 y 10 mg/L) y el colorante textil comercial azul marino (AM, 80, 240 y 800 mg/L). Los valores de absorbancia fueron determinados en los tiempos 24, 48, 72 (VM, VC), 96 y 168 h (AM). Los resultados muestran porcentajes de remoción mayores a 97 % para VM y VC en 72 h, así como porcentajes de remoción cercanos a 80 % para el caso de AM en todas las concentraciones probadas en los tiempos de 96 y 168 h. Los resultados mostraron que L. minuta tiene una alta capacidad de remoción para todos los colorantes probados independientemente de las condiciones de luz u oscuridad. Ultraviolet radiation ; Ile de france Dye analysis and toxicity ; Enzyme-mediated dye degradation ; Microbial Metabolism and Applications
Authors: Liang Zhang | Xinyi Zhang | Yuling Liu | Jiangxing Wang | Taibai Fu | Shiyi Wen | Bo Wang | Ziqing Xie | Yong Du
Source: Journal of Mining and Metallurgy Section B Metallurgy (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Algorithm to optimize thermodynamic parameters: A review Computational thermodynamics provides essential information for materials design. The CALPHAD (CALculation of PHAse Diagrams) method based on thermodynamic databases can be used for thermodynamic optimization and for calculating phase diagrams and thermodynamic properties in multicomponent systems. This article reviews the algorithms implemented in software for optimizing thermodynamic parameters. These software tools offer strong support for developing accurate thermodynamic databases. Recent advances in algorithms for thermodynamic parameter optimization are summarized, and their respective characteristics and potential limitations are analyzed. Finally, the development trends of software and algorithms for thermodynamic parameter optimization are discussed. This review will help interested readers understand the principles of thermodynamic optimization and contribute to the advancement of related algorithms. CALPHAD ; Thermodynamic process ; Software ; Thermodynamic system ; Material properties ; Thermodynamic state ; Thermodynamic beta ; Thermodynamic equations ; Thermodynamic equilibrium Machine Learning in Materials Science ; Thermal Expansion and Ionic Conductivity ; Chemical Thermodynamics and Molecular Structure
Authors: Yi Xu | Fu Li | Jianqiang Gu | Quan Xu | Zhen Tian | Jiaguang Han | Weili Zhang
Source: Chinese Optics Letters (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gradient-descent optimization of metasurfaces based on one deep-enhanced RseNet Metasurfaces have revolutionized planar optics due to their prominent ability in light field manipulation.Recently, the incorporation of machine learning has further improved computational efficiency and reduced the reliance on professionals in designing various metasurfaces.However, the prevalent methods still suffer from configuration complexity and expensive training costs due to more than one model or a combination of rule-driven algorithms.This study proposes a deep learningbased paradigm using only one deep learning model for the end-to-end design of versatile metasurfaces.The adopted deepenhanced RseNet acts both as the surrogate of the electromagnetic simulator in forward spectrum prediction and as the path for backward gradient descent optimization of the meta-atom structures in the paralleled calculation.Without loss of generality, a polarization-multiplexing holographic and a polarization-independent vortex metasurface were designed by this paradigm and successfully demonstrated in the terahertz range.The extremely simplified framework presented here will not only propel the design and application of metasurfaces in terahertz communication and imaging fields, but its universality will also accelerate the research and development of subwavelength planar optics across various wavelengths through artificial intelligence (AI)-enhanced design for optical devices. Optics ; Descent (aeronautics) ; Gradient descent ; Stochastic gradient descent ; Computer science ; Materials science ; Physics ; Artificial intelligence ; Artificial neural network ; Meteorology Metamaterials and Metasurfaces Applications ; Random lasers and scattering media ; Advanced Antenna and Metasurface Technologies
Authors: A. Amin Mahmoud | Krisztina Ludasi | Dorina Gabriella Dobó | Dániel Sebők | Ákos Kukovecz | Viktória Hornok | Kadosa Sajdik | Tamás Szabó | Tamás Sovány | Géza Regdon | Katalin Kristó
Source: Pharmaceuticals (article, 2025-10-05)
Field: Materials Science — Materials Chemistry

The Development and Characterization of Layered Pellets Containing a Combination of Amorphized Amlodipine Besylate and Hydrochlorothiazide Using a High-Shear Granulator <b>Background/Objective:</b> The high-shear granulator is considered an effective piece of equipment for layering pelletization because it enhances drug amorphization and improves drug dissolution. This study aimed to apply a high-shear granulator to prepare layered pellets containing a combination of hydrochlorothiazide and amlodipine besylate with improved physicochemical properties. <b>Methods:</b> Different molar ratios (2:1, 1:1, and 1:2) of the hydrochlorothiazide and amlodipine besylate mixture were deposited on the surface of the inert spheres of the microcrystalline cellulose (MCC) core by the mechanical effect of the high impeller speed. The resulting layered pellets were characterized using X-ray powder diffractometry (XRPD) and differential scanning calorimetry (DSC) to estimate the degree of the drug amorphization, and consequently a dissolution test was performed to determine the degree of the enhancement of the percentage of release. Additionally, micro-computed tomography (micro-CT) and a texture analyzer were used to determine the morphological characteristics and hardness of the resulting pellets, and then a stability study was performed. <b>Results:</b> On the basis of the micro-CT images, the MCC core was successfully loaded with a uniform layer of the drug combination at the pellet surface, which exhibited higher diameters than pure cellets. Furthermore, the drug combination in layered pellets was partially amorphized with a lower crystallinity percentage, a lower intensity, a broadening of the hydrochlorothiazide melting peak, and a higher cumulative release of both drugs with good stability, except pellets with a molar ratio of 1:2 that were recrystallized with a higher crystallinity percentage of 79.9%. <b>Conclusions:</b> Modifying the physical form and dissolution behavior of the hydrochlorothiazide and amlodipine besylate combination was achieved by single-step layering pelletization. Hydrochlorothiazide ; Pellets ; Crystallinity ; Microcrystalline cellulose ; Differential scanning calorimetry ; Dissolution ; Amlodipine ; Talc Crystallization and Solubility Studies ; Surfactants and Colloidal Systems ; Analytical Chemistry and Chromatography