jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chenli Liu | Shi Guo | Ma Junzhao
Source: Environment and Resource (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Advances in Organic Pollutant Degradation Technologies for Pharmaceutical Wastewater: Efficiency, Mechanistic Pathways, and Challenges in Application Against the backdrop of carbon-peaking/carbon-neutrality goals and increasingly stringent discharge standards, this review synthesizes the water-quality characteristics (high salinity, high toxicity, low biodegradability, and compositional fluctuations) and environmental behaviors (persistence, bioaccumulation, and cross-media transport) of organic pollutants in pharmaceutical industrial wastewater. We elucidate the principal degradation mechanisms—oxidation/reduction, radical oxidation by •OH and SO₄•⁻, and microbial direct metabolism and cometabolism—and underscore the need to identify transformation intermediates and evaluate toxicity evolution. We then compare the applicability and engineering performance of physicochemical methods (adsorption, ozonation/Fenton, photocatalysis, electrochemical processes), biological processes (aerobic/anaerobic systems, MBR/MBBR, bioaugmentation), and hybrid coupled schemes (photo-Fenton, ozone–biological, electro–biological, AOPs+MBR). Physicochemical routes act rapidly but are limited by mineralization and cost; biological routes are economical yet constrained by microbial inhibition and long HRTs; coupled schemes balance biodegradability enhancement with deep mineralization—typical COD and TOC removals reaching ~85%~–95% and 80%~90%, respectively—with superior abatement of antibiotics and endocrine-disrupting compounds (EDCs). Key bottlenecks include process instability under high-salinity/hightoxicity conditions, AOP-induced toxicity transfer and insufficient monitoring of intermediates, challenges in multi-unit coordination and intelligent control, and the constraints that energy and chemical consumption impose on low-carbon objectives. Looking forward, we advocate low-energy, resource-recoverable, and sustainable treatment pathways centered on smart catalytic and anti-fouling membrane materials, salt-/ salt-/toxicity-tolerant and synthetic-biology-enabled microbial consortia, online toxicity monitoring with non-target high-resolution analytics, and digital-twin-based adaptive control. Pollutant ; Biodegradation ; Microbial biodegradation ; Mineralization (soil science) ; Degradation (telecommunications) ; Organic chemicals Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Water Quality Monitoring and Analysis
Authors: Dong Xie | Penghang Guo | Quantang Zhao | Yu Gao | Jianan Zhang | Jie Zhou
Source: Current Topics in Medicinal Chemistry (article, 2025-01-15)
Field: Chemistry — Organic Chemistry

Conformation Study and Design of Novel 6-Hydroxybenzothiazole-2- Carboxamides as Potentially Potent and Selective Monoamine Oxidase B Inhibitors for Neuroprotection This work has the potential to provide an insight into the development of active medicines that protect the nervous system against neurodegenerative disorders. Neuroprotection ; Monoamine oxidase ; Monoamine oxidase B ; Chemistry ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Medicine ; Neuroscience ; Biochemistry ; Biology ; Enzyme Synthesis and biological activity ; Click Chemistry and Applications ; Cholinesterase and Neurodegenerative Diseases
Authors: Saburi Abimbola Atanda | Olarewaju Rafiu Shaibu | Foluso O. Agunbiade
Source: Journal of Materials Science Composites (article, 2025-11-27)
Field: Materials Science — Biomaterials

XRD analysis and antibacterial activity of Chitosan from Archachatina marginata shells: a novel approach to sustainable antimicrobial materials The increasing demand for sustainable antimicrobial materials and the environmental burden of crustacean shell waste necessitate exploration of alternative chitosan sources with comparable bioactivity and superior cost-effectiveness. This proof-of-concept study investigates chitosan extraction from shells of Archachatina marginata, presenting a green chemistry approach to waste valorization. Sequential alkali deproteinization, acid demineralization, and alkaline deacetylation yielded 12.3% chitosan from dry shell weight. X-ray diffraction analysis revealed optimal crystallinity (65–70%) with well-ordered crystalline domains, while FTIR spectroscopy confirmed successful deacetylation (75.39%) with diagnostic bands indicating free amino group availability for antimicrobial action. Antimicrobial evaluation using disk diffusion and broth microdilution assays against five bacterial pathogens demonstrated significant activity against Staphylococcus saprophyticus (39.00 ± 1.00 mm zone of inhibition), S. aureus (34.67 ± 0.58 mm), Klebsiella pneumoniae (26.67 ± 0.58 mm), and Escherichia coli (23.67 ± 0.58 mm), with minimum inhibitory concentrations ranging from 0.0781 to 0.3125 mg/mL for susceptible strains. Notably, Salmonella typhi exhibited complete resistance (MIC > 40.0 mg/mL), representing a unique selectivity pattern not previously documented for alternative chitosan sources and highlighting organism-specific resistance mechanisms. The natural chitosan-CaCO₃ biocomposite structure offers potential synergistic properties for applications beyond antimicrobial uses. Literature-based economic extrapolations suggest potential 54–58% production cost reduction compared to crustacean sources, driven by zero-cost feedstock acquisition and year-round availability. Environmental metrics derived from comparative analysis indicate potential 35–47% energy savings and 42–61% carbon footprint reduction. These findings position A. marginata shell-derived chitosan as a promising sustainable alternative warranting further investigation for food preservation, biomedical devices, water treatment, and biodegradable packaging applications, contributing to circular economy waste valorization strategies while addressing global sustainability challenges. Chitosan ; Antimicrobial ; Antibacterial activity ; Crystallinity ; Biocomposite ; Broth microdilution ; Minimum inhibitory concentration Nanocomposite Films for Food Packaging ; Seaweed-derived Bioactive Compounds ; Phytochemical compounds biological activities
Authors: P. W. Davies | S. John | H. Davies | M.R. Bache | Kate Fox | Craig Collins | Nigel Martin | Rebecca Sandala
Source: Metals (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

The Low-Cycle Fatigue Performance of Emerging Titanium Alloys for Aeroengine Applications The low-cycle fatigue behavior of three titanium alloys (including two wrought alloys that are commercially available and one under development via a powder sintering technique) is described in order to assess the relative capabilities of a fourth, novel proprietary alloy, designated as RR11. Despite relatively increased levels of beta stabilization, each alloy remains within the general alpha–beta microstructural category and could be considered as an engineering alternative to the well-established Ti-6Al-4V. The relationships between fatigue behavior, microstructure, grain morphology, micro-texture, and alloy chemistry are explored. Emphasis is placed upon the potential cold dwell fatigue sensitivity of the four alternative alloys, which is particularly pertinent since it was recognized that Ti-6Al-4V can suffer from cold dwell-related behavior subject to selected thermo-mechanical processing. Titanium alloy ; Alloy ; Fatigue limit ; Sintering ; Fatigue testing ; Microstructure ; Dwell time Titanium Alloys Microstructure and Properties ; Fatigue and fracture mechanics ; Intermetallics and Advanced Alloy Properties
Authors: Erwin Erwin | Wahyono Suprapto | Sugiarto Sugiarto | Putu Hadi Setyarini
Source: EUREKA Physics and Engineering (article, 2025-03-26)
Field: Materials Science — Materials Chemistry

Effect of lead elimination by adding nickel to brass on mechanical properties through a permanent casting process Engineering manufacturing materials to produce environmentally friendly brass alloys by reducing the content of harmful elements such as Pb and energy consumption efficiency of the smelting process while maintaining the mechanical properties of the alloy is a significant effort for the manufacturing industry to reduce problems related to health and environmental impacts. The composition of Cu-Zn-Ni alloys and the fabrication process affect the mechanical properties of the alloys. Therefore, efforts are needed to reduce harmful elements such as Pb by adding Ni to brass alloys and reducing smelting energy consumption. This study analyzes the impact of adding nickel to brass as a substitute for lead made through a permanent casting process. It will also explore the effects of alloy melting below the melting point on brass alloys' characteristics and mechanical properties. The object of this study is brass alloy with the addition of nickel with variations of Ni1 %, Ni2 %, Ni3 %, and Ni4 %, which is also an independent variable, and the dependent variable is the decrease in lead and mechanical properties of brass alloys. The fabrication process is carried out by a permanent casting process with a maximum temperature of 1000 °C, a waiting time of 1 to 2 hours, and printing for testing specimens. The results showed that the element Pb in the brass alloy to which Ni was added decreased from the addition of 1 % Ni by weight of 2.454 % to 2.127 % with the addition of 4 % Ni or a decrease of about 7.6 %, with a regression value of 0.8397. The microstructure results showed that the distribution of leads had decreased in line with the addition of nickel elements from 1 % to 4 %. The grain size has increased with the addition of Ni from 24 μm to 31 μm. The tensile strength increased from 161.8 MPa in brass with the addition of Ni 4 % to 179.3 MPa, and the yield strength increased from 144.2 MPa in brass with the addition of Ni 4 % to 168.6 MPa. Based on the test results, the addition of nickel can reduce the lead element, which impacts increasing strength as a substitute for lead. This research provides an environmentally friendly material alternative, such as nickel as a substitute for lead in brass, through an efficient casting process in energy use. It produces alloys that have good mechanical properties for sustainable industrial needs Brass ; Metallurgy ; Lead (geology) ; Materials science ; Casting ; Nickel ; Process (computing) ; Computer science ; Copper ; Geology Metallurgy and Material Science ; Aluminum Alloy Microstructure Properties ; Bauxite Residue and Utilization
Authors: Shilpa Kalambe | Ruchi Mahajan
Source: Metallurgical and Materials Engineering (article, 2025-04-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advancing Hybrid Vehicle Energy Systems: Integration of Supercapacitors for Enhanced Performance and Efficiency As countries around the world look for ways to transition away from carbon-based energy and carbon vehicles, the global automotive industry responds with new developments and trends that are changing the face of transportation as we know it. One new approach being explored to reduce carbon footprint and fossil fuel reliance is the hybrid, which integrates traditional internal combustion engine systems with electric propulsion. Nevertheless, these machines can no longer escape the issues of energy management under fast acceleration and regenerative brake actions. However, hybrid vehicle systems will need assistive dealing with these constraints techniques, the way to address the questions is to perform an extensive review associated with the main body of knowledge in line with the application of these components. The “Hybrid Vehicle Supercapacitor” system uses the complementary characteristics of a conventional battery and a supercapacitor to arrive at a balanced energy storage solution. By utilizing supercapacitors' high-power density and rapid charge-discharge capabilities alongside the energy storage capacity of conventional batteries, the system optimizes energy capture during braking and energy delivery during acceleration. This integration is facilitated through an intelligent control system based on Arduino Nano microcontroller technology, enabling real-time monitoring and adaptive management of energy flow between components. The paper discusses the system architecture, component selection, implementation methodology, performance evaluation, and future development prospects. The findings demonstrate that this hybridized energy storage approach significantly improves vehicle performance, extends battery lifespan, reduces energy losses, and contributes to greater environmental sustainability in the automotive sector. Supercapacitor ; Materials science ; Automotive engineering ; Energy (signal processing) ; Engineering physics ; Capacitance ; Engineering ; Electrode Supercapacitor Materials and Fabrication ; Electric and Hybrid Vehicle Technologies ; Fuel Cells and Related Materials
Authors: Parminder Singh | Amanpreet Sandhu | Yunis Khan | Roshan Raman | Praveen Barmavatu | Aman Garg
Source: Frontiers in Energy Research (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

Energy-efficient parameter estimation of solid oxide fuel cells under varying pressure conditions using the black widow optimization algorithm Solid oxide fuel cells (SOFCs) are highly efficient and fuel-flexible energy conversion devices, but accurately estimating their governing parameters remains a challenge due to the nonlinear behavior of electrochemical processes. This study presents the first application of the black widow optimization (BWO) algorithm for estimating six critical SOFC parameters—open-circuit potential (E 0 ), Tafel slope (A), exchange current density (I 0 ), concentration loss coefficient (B), limiting current density (I l ), and ohmic resistance (R ohm )—under varying pressure conditions (1–5 atm). The objective was to minimize the mean squared error (MSE) between experimental and predicted polarization curves while ensuring computational efficiency. The proposed BWO framework achieved superior accuracy, with an MSE of 0.52 at 5 atm and convergence within 3.74 s, significantly outperforming benchmark metaheuristic algorithms such as particle swarm optimization (PSO), gray wolf optimization (GWO), and the whale optimization algorithm (WOA). Robustness was confirmed through cross-validation, where polarization curves predicted at unseen conditions deviated by less than 5% from experimental results. This demonstrates that the estimated parameters effectively capture intrinsic SOFC electrochemical behavior rather than overfitting specific datasets. Beyond numerical accuracy, the optimized parameters enhanced the predictive stability of voltage–current (V–I) and power–current (P–I) characteristics across all studied pressures, directly supporting improved operational reliability and long-term stack durability. The combination of higher precision, faster convergence, and strong generalizability positions BWO as a promising tool for real-time SOFC optimization. The findings establish a robust framework for parameter identification that not only reduces uncertainty in SOFC modeling but also contributes to practical advances in performance optimization and system longevity. Future extensions of this research will include real-time implementation under dynamic operating environments and integration with hybrid renewable energy systems to improve scalability, efficiency, and sustainability. Robustness (evolution) ; Particle swarm optimization ; Solid oxide fuel cell ; Mean squared error ; Estimation theory ; Polarization (electrochemistry) ; Nonlinear system ; Overfitting ; Exchange current density Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Lisa May | Martin Werz
Source: Energies (article, 2025-08-15)
Field: Materials Science — Materials Chemistry

A State-of-the-Art Review on Nuclear Reactor Concepts and Associated Advanced Manufacturing Techniques The political commitment to reaching carbon-free energy generation by the year 2050 has led to an increased expansion of renewable energy power plants. As renewable energy generation is intermittent and current energy storage options are limited, a diversified energy grid including nuclear power is the preferable choice for most nations. Many innovative reactor concepts are being pursued in research and development, aiming to supplement fluctuating energy sources. However, it is yet unclear if these technologies can be economically deployed in time. This paper presents the current political views and events concerning the global expansion of nuclear energy, focusing on Europe and the USA. Further, the most important safety aspects of large nuclear power plants are discussed. Moreover, knowledge and definition gaps regarding the applicability of established procedures for innovative reactor concepts are included. The authors highlight that advanced manufacturing techniques play a key role in the economic and technical realization of innovative reactor concepts. The present work is intended to provide insight into current developments in nuclear technology while providing more detail on safety aspects and innovative manufacturing methods. State (computer science) ; Manufacturing engineering ; Nuclear engineering ; Computer science ; Engineering ; Programming language Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies ; Nuclear reactor physics and engineering
Authors: Pedro Piqueras | Joaquín de la Morena | Enrique José Sanchis | Carla Conde
Source: Fuel (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Impact of hydrogen combustion exhaust conditions on NO removal and N2O formation over Pt/Pd oxidation catalysts [EN] As the automotive industry shifts to lower carbon emissions, hydrogen (H 2 ) is emerging as a promising carbon-free fuel for internal combustion engines (ICEs). However, burning H 2 still produces pollutants that pose environmental and health risks, mainly nitrogen oxides (NO x ). These pollutants, along with unburned H 2 , which acts as a greenhouse gas precursor, must be abated by exhaust gas aftertreatment systems (ATS). Oxidation catalysts (OCs) can be used to reduce unburned H 2 emissions in lean-burn ICEs, but also have an impact on the NO 2 /NO x ratio. Due to the changes in exhaust gas composition from H 2 -ICEs, it is essential to evaluate how the reactivity of OCs is affected since it will condition the response of the remaining ATS devices. This study evaluates the performance of a Euro 6 d Pt/Pd OC under exhaust gas conditions representative of H 2 -ICEs. The reaction pathways of NO were analyzed with varying O 2 and H 2 O levels, as well as significant unburned H 2 . The presence of H 2 promoted low-temperature NO x reduction but also resulted in significant nitrous oxide (N 2 O) emissions. Additionally, the high water concentration inhibited the NO conversion but increased the N 2 O yield, while H 2 oxidation involved a thermal effect shifting the catalyst response toward lower exhaust temperatures. Catalysis ; Combustion ; Hydrogen ; Catalytic combustion ; Exhaust gas ; Heterogeneous catalysis ; Soot Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Advanced Combustion Engine Technologies
Authors: Biswajit Mohanty | Parthapratim Munshi
Source: Scientific Reports (article, 2025-11-27)
Field: Chemistry — Organic Chemistry

Disulfide-rich polysulfur alkaloids target vascular endothelial growth factor A through electronic duality and shape-responsive recognition Vascular endothelial growth factor A (VEGFA) is a pivotal driver of tumor-induced angiogenesis, yet its flat and featureless interface has long resisted small-molecule intervention. Here, we report the first systematic exploration of disulfide-rich polysulfur alkaloids, lissoclibadins (LCs), as a promising candidate for VEGFA inhibitors. Comprehensive structural, electronic, and molecular dynamics analyses reveal that the sulfur-enriched cores of LCs confer conformational plasticity and electronic duality, enabling shape-responsive recognition of VEGFA loop regions. Quantum chemical descriptors highlight pronounced ambiphilicity at sulfur centers, with LC1, LC4, LC7, and LC8 displaying elongated S-S bonds, low bond strength indices, and high softness, correlating with enhanced reactivity and VEGFA engagement. Docking and simulation studies demonstrate stable binding of selected LCs at VEGFA's flexible loops, reinforced by sulphur-centered hydrogen bonds, dispersion interactions, and persistent hydrogen-bonding networks. Free-energy calculations identify LC7 (ΔH<sub>total</sub> = - 38.9 ± 3.8 kcal·mol<sup>-1</sup>) as the most potent binder, supported by favorable van der Waals and polar contributions. These findings establish LCs as the first small-molecule scaffolds to effectively target VEGFA and highlight electronic duality and shape responsiveness as powerful strategies for drugging "undruggable" protein-protein interfaces. Vascular endothelial growth factor A ; van der Waals force ; Docking (animal) ; VEGF receptors ; Duality (order theory) ; Hydrogen bond ; Vascular endothelial growth factor ; Motif (music) ; Quantum Organometallic Compounds Synthesis and Characterization ; Organic Chemistry Cycloaddition Reactions ; Click Chemistry and Applications
Authors: Jian-Hao Huang | Chien‐Min Cheng | Sheng‐Yuan Chu | Cheng Che Tsai
Source: Materials (article, 2025-04-15)
Field: Materials Science — Materials Chemistry

The Design and Fabrication of Shear-Mode Piezoelectric Accelerometers with High Bandwidth Using High Piezoelectric g-Coefficient NKN-Based Ceramics In this work, lead-free (Na<sub>0.475</sub>K<sub>0.475</sub>Li<sub>0.05</sub>)NbO<sub>3</sub> + <i>x</i> wt.% ZnO (NKLN, <i>x</i> = 0 to 0.3) piezoelectric ceramics with high piezoelectric g-coefficients were prepared by conventional solid-state synthesis method. By adding different concentrations of ZnO dopants, we aimed to improve the material properties and enhance their piezoelectric properties. The effects of the ZnO addition on the microstructure, dielectric, piezoelectric and ferroelectric properties of the proposed samples are investigated. Adding ZnO reduced the dielectric constant and improved the g-value of the samples. The properties of the samples without ZnO doping were g<sub>33</sub> = 31 mV·m/N, g<sub>15</sub> = 34 mV·m/N, k<sub>p</sub> = 0.39, Q<sub>m</sub> = 92, ε<sub>r</sub> = 458, d<sub>33</sub> = 127 pC/N and dielectric loss = 3.4%. With the preferable ZnO doping of 1 wt.%, the piezoelectric properties improved to g<sub>33</sub> = 40 mV·m/N, g<sub>15</sub> = 44 mV·m/N, k<sub>p</sub> = 0.44, Q<sub>m</sub> = 89, ε<sub>r</sub> = 406, d<sub>33</sub> = 139 pC/N and dielectric loss = 2.4%. Finally, ring-shaped shear mode piezoelectric accelerometers were fabricated using the optimum ZnO-doped samples. The simulated resonant frequency using ANSYS 2024 R1 software was approximately 23 kHz, while the actual measured resonant frequency of the devices was 19 kHz. The sensitivity was approximately 7.08 mV/g. This piezoelectric accelerometer suits applications requiring lower sensitivity and higher resonant frequencies, such as monitoring high-frequency vibrations in high-speed machinery, robotic arms or scientific research and engineering fields involving high-frequency vibration testing. Materials science ; Piezoelectricity ; Dielectric ; Piezoelectric coefficient ; Doping ; Piezoelectric accelerometer ; Ceramic ; Dopant ; Dielectric loss ; Composite material ; Fabrication ; Microstructure ; Optoelectronics Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Dielectric materials and actuators