jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuanjie Sun | Subrata Pandit | Neha Satish | Gabriel Gilman | Dylan Snider | Devleena Samanta
Source: ChemRxiv (preprint, 2025-07-04)
Field: Materials Science — Materials Chemistry

High-Throughput Discovery of Surface-Engineered Nanoparticles for Boosting Enzyme Activity Nanoparticles (NPs) are known to enhance the activity of enzymes, but such findings remain largely empirical, lacking predictive design principles. Here, we introduce the first high-throughput platform for the discovery of surface-engineered nanoparticles (SENs) that modulate enzyme function. Guided by the hypothesis that surface ligands are primary drivers of activity enhancement, we synthesized a library of 194 gold- and palladium-based SENs functionalized with diverse peptide ligands. These SENs were screened against three model enzymes: cytochrome c, lactoperoxidase (LPO), and lipase. Multiple SENs substantially increased enzymatic activity, with the most effective achieving ~19-fold increase. The resulting dataset enabled the training of a machine learning model that identified key ligand features associated with high-performing SENs, establishing a predictive framework for designing activity-enhancing NPs. Mechanistic studies confirmed that the ligand shell plays a dominant role in driving enhancement, suggesting that effective ligands identified via this approach can be readily transferred across NP platforms. To demonstrate functional relevance, we show that an optimized SEN/LPO pair outperforms LPO in inhibiting the growth of multidrug-resistant bacteria and disrupting biofilm formation. Collectively, this work offers a scalable and generalizable method to map and harness nanoscale structure-function relationships at biointerfaces, with applications in biocatalysis, biosensing, and beyond. Boosting (machine learning) ; Nanoparticle ; Nanotechnology ; Throughput ; Drug discovery ; Chemistry ; Computational biology ; Materials science ; Computer science ; Biochemistry ; Biology ; Artificial intelligence Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Enzyme Catalysis and Immobilization
Authors: Li Zhang | Jianming Liu | Duanjiao Li | Wenxing Sun | Zhi Li | Yongchao Liang | Qiang Fu | Nian Tang | Jie Zhang | Fei Huang | Xuelian Fan | Ya Wei | Pengxiang Bai | Yuqi Wang
Source: Crystals (article, 2025-06-30)
Field: Materials Science — Polymers and Plastics

Enhancement of Ethylene-Butene Terpolymer Performance via Carbon Nanotube-Induced Nanodispersion of Montmorillonite Layers In this study, the enhancement mechanism of the nano-dispersion of stearic acid-modified montmorillonite (SMMT) induced by carbon nanotubes (CNTs) in ethylene-butene terpolymer (EBT) was comprehensively investigated, and the regulation effect of composite fillers on EBT properties was revealed. Scanning electron microscopy (SEM) confirmed that SMMT achieved homogeneous nanoscale dispersion after CNT addition, and the size of aggregates was greatly reduced. Four-cycle strain-scanning analysis revealed a 200% increase in rubber–filler (R-F) interaction strength due to CNT incorporation. At the optimal CNT/SMMT ratio of 1:5, the EBT composites exhibited a 40.4% increase in Young’s modulus, 71.4% enhancement in tensile strength, and maintained 250% elongation at break, effectively addressing the strength–toughness trade-off of traditional rigid fillers. Thermogravimetric analysis (TGA) showed near 20 °C elevation in EBT composites’ maximum decomposition temperature, while water contact angle measurements indicated a hydrophobicity increase to 117.5° and water absorption rate below 0.2%. The quantitative improvement in thermal oxidation stability and hydrophobic barrier performance was achieved simultaneously. Carbon nanotube ; Copolymer ; Montmorillonite ; Ethylene ; Materials science ; Polymer chemistry ; Chemical engineering ; 1-Butene ; Polymer ; Nanotechnology ; Composite material ; Organic chemistry ; Chemistry ; Catalysis Polymer Nanocomposites and Properties ; Carbon Nanotubes in Composites ; Synthesis and properties of polymers
Authors: Daniele Alves Ferreira | Paula Fabíola Pantoja Pinheiro | Luiza de Marilac Pantoja Ferreira | Leandro H. dos Santos | Rosa Elvira Correa Pabón | Marcos Allan Leite dos Reis
Source: Nanomaterials (article, 2025-08-05)
Field: Materials Science — Materials Chemistry

Vibrational and Resistance Responses for Ether-Amine Solutions of the Buckypaper-Based Chemiresistor Sensor The development of miniaturized sensors has become relevant for the detection of chemical/biological substances, since they use and detect low concentrations, such as flocculants based on amines for the mining industry. In this study, buckypaper (BP) films based on carboxylic acid functionalized multi-walled carbon nanotubes (f-MWCNTs) were produced through vacuum filtration on cellulose filter paper to carry out sensory function in samples containing ether-amine (volumes: 1%, 5%, 10% and 100%). The morphological characterization of the BPs by scanning electron microscopy showed f-MWCNT aggregates randomly distributed on the cellulose fibers. Vibrational analysis by Raman spectroscopy indicated bands and sub-bands referring to f-MWCNTs and vibrational modes corresponding to chemical bonds present in the ether-amine (EA). The electrical responses of the BP to the variation in analyte concentration showed that the sensor differentiates deionized water from ether-amine, as well as the various concentrations present in the different analytes, exhibiting response time of 3.62 ± 0.99 min for the analyte containing 5 vol.% EA and recovery time of 21.16 ± 2.35 min for the analyte containing 10 vol.% EA, revealing its potential as a real-time response chemiresistive sensor. Buckypaper ; Chemiresistor ; Ether ; Analyte ; Amine gas treating ; Materials science ; Raman spectroscopy ; Chemical engineering ; Cellulose ; Scanning electron microscope ; Infrared spectroscopy ; Analytical Chemistry (journal) ; Carbon nanotube ; Chemistry ; Organic chemistry ; Chromatography ; Nanotechnology ; Composite material Carbon Nanotubes in Composites ; Analytical Chemistry and Sensors ; Advanced Chemical Sensor Technologies
Authors: Sixiao Xin | Jingyi Hou | Liang Zou | Zhiyun Han | Zhen Li | Hanwen Ren
Source: Materials (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

Influence of Moisture Invasion on the Deterioration of Epoxy Resin Performance, and Modification and Enhancement Methods In high-humidity environments, the epoxy resin solid insulation materials of high-frequency transformers are prone to aging, resulting in varying degrees of deterioration in the material's dielectric properties and other aspects. To enhance the adaptability of epoxy resin in high humidity environments, this paper, based on the molecular dynamics simulation method, establishes epoxy resin-based nanocomposites with doped nanofillers: a pure epoxy resin model and three epoxy resin models, respectively, doped with carbon nanotubes, graphene(GR), and SiO<sub>2</sub>. Based on the above models, using LAMMPS-17Apr2024, the thermal diffusion coefficients (thermal conductivity and specific heat capacity), glass transition temperatures, and dielectric constants under different moisture contents are calculated. The results show that the various properties of the epoxy resin nanocomposites doped with nanofillers have been improved to varying degrees. Among them, the GR/epoxy resin composite model shows the most significant improvements in thermal conductivity, thermal diffusivity, and glass transition temperature, and the SiO<sub>2</sub>/epoxy resin composite model has the best dielectric properties. Considering the high-temperature operation conditions and heat dissipation requirements of the high-frequency transformer, the GR-enhanced epoxy resin becomes the optimal filler choice. Epoxy ; Dielectric ; Composite epoxy material ; Glass transition ; Thermal conductivity ; Composite number ; Nanocomposite ; Moisture ; Thermosetting polymer High voltage insulation and dielectric phenomena ; Thermal properties of materials ; Dielectric materials and actuators
Authors: Mukesh Shrivastava | G. Swarnabala | S. B. Khatavkar | G. S. Sadana | Anahita Bharadwaj
Source: Asian Journal of Chemical Sciences (article, 2025-04-12)
Field: Materials Science — Materials Chemistry

Thermal Analysis and Kinetic Studies of Oximino Metal Complexes: Insights into Stability and Decomposition Mechanisms This study explores the thermal characterization of metal chelates, a field that remains relatively under-investigated despite its potential applications across various scientific and industrial domains. A brief overview of previous research is presented, highlighting the limited but growing body of work in this area. The utility of the Freeman–Carroll equation for evaluating isothermal stability systems is discussed, with reference to a previously published study by our research group (2022) on substituted thiourea, which examined similar kinetic parameters as those evaluated in the present work. The preparation and characterization of oximino ligands and their metal complexes with copper(II) acetate, copper (II) nitrate, uranyl (II) nitrate, manganese (II) chloride, and lead (II) acetate have been carried out in the solid state. A total of twenty complexes—eight copper (II), four uranyl, four manganese (II), and four lead (II)—were subjected to thermal analysis using thermogravimetric (TG), differential thermal (DTA), and differential thermogravimetric (DTG) techniques. Based on the observed decomposition behaviour, the complexes were classified into two categories: those undergoing simultaneous reactions and those undergoing successive reactions. Kinetic parameters such as order of reaction, activation energy, enthalpy changes, and thermal stability were calculated using the Freeman–Carroll method and the peak-and-area approach. The decomposition patterns obtained from thermal analysis not only confirm the formation of the metal complexes but also provide insight into their stability and structural characteristics. Decomposition ; Kinetic energy ; Thermal decomposition ; Thermal stability ; Metal ; Stability (learning theory) ; Thermodynamics ; Chemistry ; Materials science ; Metallurgy ; Computer science ; Physics ; Organic chemistry ; Classical mechanics Thermal and Kinetic Analysis ; Inorganic and Organometallic Chemistry ; Metal complexes synthesis and properties
Authors: Seongsu Kang | Seon-Bong Lee
Source: Metals (article, 2025-11-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of H3PO4 Coating, Polyimide Binder, and MoS2/Graphite Lubricants on the Formability and Electromagnetic Properties of Fe-5.0 wt.%Si SMC Toroidal Cores This study examined the effects of phosphoric acid (H3PO4), polyimide (PI), and lubricants (MoS2, graphite) on the phase stability, microstructure, and magnetic performance of Fe-5.0 wt.%Si soft magnetic composites (SMCs). Warm compaction (≤550 °C) and annealing at 700 °C were applied to samples prepared under a full factorial design. X-ray diffraction confirmed stable α-Fe(Si) phases without secondary phases. SEM and TEM–EDS revealed interfacial insulating layers mainly composed of Si-O, with localized phosphorus and carbon. Additive composition strongly influenced magnetic and physical properties. Increasing H3PO4 and PI reduced the density from 7.50 to 7.27 g/cm3 and lowered the permeability (from 189 at 1 kHz to 156), due to thicker interparticle layers that restricted metallic contact and domain wall motion. In contrast, Q-values rose significantly with frequency: for H3PO4 0.25 wt.% + PI 0.25 wt.% + graphite 0.3 wt.%, Q increased from 0.39 (1 kHz) to 2.91 (10 kHz), reflecting effective eddy current suppression. Lubricant type further influenced performance: graphite consistently outperformed MoS2, with 0.3 wt.% graphite providing the best balance of high density, permeability, and a frequency-stable Q-value. Overall, Fe-5.0 wt.%Si performance is governed not by bulk phase changes but by the trade-off between densification and insulation at particle interfaces. The optimal combination of low H3PO4 and PI with 0.3 wt.% graphite offers practical guidelines for designing high-frequency, high-efficiency motor materials. Graphite ; Polyimide ; Formability ; Lubricant ; Phosphoric acid ; Eddy current ; Annealing (glass) ; Phase (matter) Electromagnetic wave absorption materials ; Metallic Glasses and Amorphous Alloys ; Magnetic Properties and Applications
Authors: Qiuyan Mo | Jiayin Wu | Bo Meng
Source: Journal of Physics Conference Series (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

A DFT study on arsenic adsorption over PdS2 monolayers for sensing applications Abstract Based on density functional theory (DFT), we systematically investigate the adsorption mechanism of As on monolayer PdS 2 . Our results reveal that As exhibits strong chemisorption on the PdS 2 surface, characterized by high adsorption energy and short interatomic distances, leading to a stable adsorption configuration. Electronic structure analysis shows that the adsorption of As introduces new localized electronic states near the Fermi level, significantly reshaping the pristine band structure. This interaction narrows the band gap and induces significant spin polarization, resulting in a magnetic moment of 1 μB, suggesting a transition from non-magnetic semiconducting to magnetic conductive behavior. These pronounced electronic and magnetic responses provide a physical basis for high-sensitivity, tunable sensing applications. Furthermore, recovery time calculations indicate that As desorption is rapid at elevated temperatures (e.g., 1.40 s at 598 K), underscoring the reversibility of the adsorption process. Taken together, monolayer PdS 2 emerges as a promising candidate for real-time monitoring of heavy metal pollutants. Monolayer ; Adsorption ; Chemisorption ; Density functional theory ; Fermi level ; Magnetic moment ; Band gap ; Transition metal ; Desorption 2D Materials and Applications ; Graphene research and applications ; Copper-based nanomaterials and applications
Authors: Woohyun Kwon | Ji Hun Park
Source: Journal of Hazard Literacy (article, 2025-12-01)
Field: Materials Science — Biomaterials

Technological innovations of edible coating using natural biopolymers for combating food loss and food waste The escalating crisis of global food security demands technological interventions to reduce food loss and food waste. This review explores the technological advancements in edible coating using natural biopolymers as a sustainable solution to combat both quantitative spoilage and qualitative degradation in the food supply chain. We delve into edible coating techniques for extending food shelf life in the coating material standpoint: polysaccharide, protein, and lipid, which are natural biopolymer. Furthermore, the review highlights the transformative potential of integrating edible coatings with information and communication technologies (ICT) and artificial intelligence (AI). By leveraging sensor networks and machine learning algorithms, such as artificial neural networks (ANN), these intelligent systems enable predictive quality modeling and dynamic storage optimization. We conclude that the convergence of natural biopolymers with data-driven technologies represents a paradigm shift toward self-regulating, smart food preservation systems essential for future food security. Food spoilage ; Food waste ; Food security ; Food industry ; Natural (archaeology) ; Shelf life ; Food processing ; Coating ; Food systems Nanocomposite Films for Food Packaging ; Food Drying and Modeling ; Food Waste Reduction and Sustainability
Authors: B. Rajitha | Subhas Sahoo | PROF. R. H. MADHAVI | B. Rashmitha | Kumari Neha | M. Ashwini | N. L. Prasad
Source: Asian Journal of Medicine and Health (article, 2025-08-02)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Biological Evaluation of Thiazolidinedione Substituted Derivatives In modern science of medicinal chemistry, the heterocyclic compounds are playing vital roles in biological activities. Thiazolidine-2,4- Dione are the heterocyclic compounds which were widely used for designing novel drugs which can treat – inflammations, diabetes, seizures and cancer. Thus we tried to synthesize some of the thiazolidine-2,4-dione derivatives. We synthesized thiazolidinedione derivatives from fluorobenzaldehyde, nitrobenzaldehyde&amp; dimethyl aminobenzaldehyde using conventional method and green synthesis method (microwave assisted). These derivatives are characterized using Infrared spectral method and ¹H NMR method and yielded consistent spectral data. Along with the spectral characterization the physicals characterizations such as melting point, TLC, were performed. When comparing the methods of synthesis microwave assisted method shown a significant advantage than the conventional method by producing high amount of yield with required purity of the substance. The derivatives were evaluated for anti-inflammatory activity using In vivo Carrageenan-induced paw edema model. The ‘P’ significance value of all the derivatives were calculated using One-way ANOVA method. Among all the derivatives 5[4-(Nitro) benzylidene]-2,4-thiazolidinedione exhibits notable anti-inflammatory activity. Thiazolidine ; Thiazolidinedione ; Chemistry ; Combinatorial chemistry ; Carrageenan ; Yield (engineering) ; Organic chemistry ; Materials science ; Medicine ; Diabetes mellitus ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of heterocyclic compounds
Authors: Hoda Sabry Othman | Azza A. Ward | Sawsan Dacrory | Galal A. M. Nawwar
Source: Scientific Reports (article, 2025-09-12)
Field: Materials Science — Biomaterials

Conductive cellulosic pulp composites reinforced with copper-silica hybrid The rice straw pulp black liquor (RSBL) is high-alkalinity wastewater rich in silica, which renders its known use as a fuel in pulping mills difficult. We explored the economic utilization of RSBL via alkaline precipitation, affording metal lignin/silica hybrids. Our current study focuses on exploring the electrical characteristics of newly developed composites by integrating different ratios of a prepared conductive copper/lignin/silica (Cu-LSF) hybrid into rice straw cellulosic pulp, produced through solar pulping. We also compare the properties of these rice straw-based composites with those prepared using conventionally pulped bagasse. All the prepared samples were characterized using a combination of techniques, including X-ray diffraction, and scanning electron microscopy. Their permittivity and dielectric loss were also measured. Rice straw-based composites containing higher dielectric silica contents exhibited superior permittivity and dielectric loss performance compared to bagasse-based composites. Dielectric ; Pulp (tooth) ; Cellulosic ethanol ; Permittivity ; Dielectric loss ; Electrical conductor ; Straw Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Advanced Materials and Mechanics
Authors: Dalia E. Abd-El-Khaled | Mohamed El Housse | Abdallah Hadfi | Ali Driouiche
Source: Reviews in Chemical Engineering (article, 2025-12-24)
Field: Materials Science — Biomaterials

Assessment techniques for scale inhibitors performance in laboratory and real field: a comprehensive review Abstract The deposition of inorganic scales is a significant problem in the industrial sector and desalination plants. Due to the crucial importance of injecting chemical inhibitors to mitigate mineral scaling, several testing techniques have been developed to evaluate their performance. The evaluation methods used can be classified as electrochemical, non-electrochemical, or static and dynamic. However, to date, there has been no comprehensive review of the literature that exhaustively groups and compares these different approaches, highlighting their advantages, limitations, and complementarity. To fill this gap, this review outlines these evaluation methods and explores their suitability and limitations in different systems. Furthermore, the review examines whether laboratory evaluation techniques are suitable for use in the field. It covers the main methods established thus far, focusing on determining whether they represent a scaling formation process that occurs in real life. This study concluded that the type of scales precipitated and the field conditions influence the selection of the optimal evaluation method. Furthermore, the use of multiple experiments yields complementary information for a comprehensive study of scale crystallization and inhibition. Process (computing) ; Scale (ratio) ; Field (mathematics) ; Selection (genetic algorithm) ; Evaluation methods Calcium Carbonate Crystallization and Inhibition ; Minerals Flotation and Separation Techniques ; Chemical and Physical Properties in Aqueous Solutions
Authors: Harun Bayrakdar
Source: Düzce Üniversitesi Bilim ve Teknoloji Dergisi (article, 2025-04-30)
Field: Materials Science — Biomaterials

Synthesis, Dielectric and Magnetic Characterization and Properties of Nano Magnetic Particles by using Microwave Technique A microwave-induced combustion method has been utilized to prepare nano-sized powders of hexagonal ferrites using urea and glycine as fuel. The dielectric and magnetic properties of these products were investigated experimentally, the dielectric properties were investigated with the RF LCR device, the magnetic properties were investigated with the Electron Spin Resonance (ESR) and Vibration Sample Magnetometer (VSM) spectrometer, and the crystalline structure was investigated with the X-ray diffraction (XRD) device. Characterization (materials science) ; Microwave ; Materials science ; Dielectric ; Nano- ; Magnetic nanoparticles ; Nanoparticle ; Nuclear magnetic resonance ; Nanotechnology ; Composite material ; Optoelectronics ; Physics ; Computer science ; Telecommunications Nanoparticle-Based Drug Delivery ; Magnetic Properties and Synthesis of Ferrites ; Characterization and Applications of Magnetic Nanoparticles