jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sedigheh Ghanbari Daryaee | Azizollah Khormali | Akram Taleghani | Majid Mokaber‐Esfahani
Source: ChemEngineering (article, 2025-12-10)
Field: Materials Science — Materials Chemistry

Synergistic Effects of Rosemary and Carrot Extracts as Green Corrosion Inhibitors for Carbon Steel Protection in Acidizing Operations of Petroleum Industry Corrosion of carbon steel in acidic media remains a critical challenge during acidizing operations. This study evaluates carrot and rosemary extracts—individually and in combination—as green corrosion inhibitors for carbon steel in 1 M HCl. Inhibition performance was assessed using weight loss, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), SEM/EDS, and adsorption isotherms. Weight-loss measurements showed inhibition efficiencies of 59.5% (carrot) and 85.7% (rosemary) at 800 ppm, while their 30/70 mixture achieved a markedly higher efficiency of 99.6%. PDP results confirmed this trend, with corrosion current density decreasing from 892 μA/cm2 (blank) to 13.4 μA/cm2 for the mixture, corresponding to 98.5% efficiency. In addition, EIS analysis revealed a substantial increase in charge-transfer resistance from 41.1 ohm·cm2 (blank) to 174.9 ohm·cm2 (carrot), 266.9 ohm·cm2 (rosemary), and 1868.1 ohm·cm2 for the 30/70 mixture, confirming superior barrier formation. Moreover, temperature-dependent tests showed only a 5% efficiency loss for the mixture and an average 6% decrease for the single extracts between 25–45 °C, indicating good thermal stability. Also, SEM images demonstrated severe surface damage in the blank sample, while carrot-, rosemary-, and mixture-treated surfaces showed progressively smoother morphologies. EDS analysis confirmed this trend, with Fe content increasing from 65.78% (blank) to 90.16% (carrot), 91.88% (rosemary), and 94.59% for the mixture. Furthermore, FTIR and GC–MS identified oxygenated functional groups and major phytochemicals responsible for adsorption. Adsorption data followed the Langmuir model, and Gibbs free energy values from −25 to −31 KJ/mol indicated spontaneous mixed physisorption–chemisorption. Overall, the 30/70 carrot–rosemary mixture consistently achieved the highest corrosion protection across all tests, confirming strong synergistic adsorption and demonstrating its potential as a high-performance, eco-friendly inhibitor for acidic environments. Corrosion ; Carbon steel ; Adsorption ; Dielectric spectroscopy ; Polarization (electrochemistry) ; Electrochemistry ; Carbon fibers Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Ralph Al Hussami | Mohammad Ghavipour | Galal A. Nasser | Christiana K. Duah | S. Yousef | Jan Kopyscinski
Source: Journal of Materials Chemistry A (review, 2025-10-22)
Field: Chemistry — Inorganic Chemistry

A review of methanol-to-olefins conversion over SAPO-34: catalyst design, mechanisms, and kinetics This review highlights recent advancements in the methanol-to-olefins (MTO) process over SAPO-34 as a sustainable route for light olefin production. Catalysis ; Process (computing) ; Kinetics ; Olefin fiber ; Chemical kinetics Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Catalysis and Oxidation Reactions
Authors: Marko Petković | José Manuel Vicent‐Luna | Elīza Beate Dinne | Vlado Menkovski | Sofı́a Calero
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Symmetry-informed graph neural networks for carbon dioxide isotherm and adsorption prediction in aluminum-substituted zeolites SymGNN leverages crystal symmetries to improve adsorption predictions in zeolites. By encoding symmetry-aware features, the model achieves accurate isotherm and heat of adsorption predictions, even for unseen topologies. Symmetry (geometry) ; Adsorption ; Aluminium ; Carbon dioxide ; Sorption isotherm ; Graph ; Materials science ; Artificial neural network ; Thermodynamics ; Chemical engineering ; Computer science ; Chemistry ; Artificial intelligence ; Mathematics ; Physical chemistry ; Physics ; Theoretical computer science ; Organic chemistry ; Composite material ; Engineering Machine Learning in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis
Authors: Cyril Onyeka Okoye | Emmanuel Onche | Abdulhakeem Bello | Habibat Faith Chahul
Source: Colloid and Surface Science (article, 2025-05-29)
Field: Materials Science — Materials Chemistry

Electrochemical and Nanoindentation Study of Manganese Oxide Nano-Particles Mediation on Corrosion Retardation of Citrus Extract on Carbon Steel in 15% HCl Nanoparticles (NPs) are the center of attraction in all branches of science, engineering and technology. Therefore, in corrosion science, it is expected that (NPs) will solve the problem of replacement of chromates through inhibitor modification. Among the electrochemical techniques employed for analyses were electrochemical noise (EN), cyclic potentiodynamic polarization (CPP), electrochemical impedance spectroscopy (EIS), and linear polarization resistance (LPR). Other characterization methods such as structural phase analyses with x-ray diffractometer (XRD), functional group analysis with Fourier Transform Infrared (FTIR) spectroscopy and nanoindentation were employed. The synthesized material was identified as nanoparticles by structural phase and UV-vis absorption analyses. All the electrochemical techniques manifested escalation of inhibition efficiency (Ζ %) at the introduction of the (NPs). Almost all the evaluated synergism constants (S&amp;lt;SUB&amp;gt;Q&amp;lt;/SUB&amp;gt;) of each composite mixture of PECS and MnO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;NPs achieved values which are above the threshold of one used to indicate whether synergism or antagonism took place. Nano-indentation with a scanning probe microscope (SPM) shows that the carbon steel encountered highest protection from degradation in 15 % HCl containing both PECS and MnO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;NPs, followed by PECS and suffered the greatest degradation attack in the free acid medium. These results are full of prospects for a binary mixture of MnO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;NPs+PECS to be used as non chromate corrosion retardant and indicate that this inhibitor modification approach can serve as a substitute to the use of banned cancer- causing and environmentally damaging chemical inhibitors. Nanoindentation ; Corrosion ; Electrochemistry ; Materials science ; Manganese ; Metallurgy ; Nano- ; Manganese oxide ; Carbon steel ; Oxide ; Chemical engineering ; Composite material ; Electrode ; Chemistry Corrosion Behavior and Inhibition ; Metal and Thin Film Mechanics ; Electrodeposition and Electroless Coatings
Authors: Chen Sun | Kanglin Hou | Xin Liu | Yongming Xu | Faliu Yang | Tianliang Lu
Source: Catalysts (article, 2025-06-17)
Field: Chemistry — Organic Chemistry

Current Status of Research on Synthesis of α-Keto Acids and Their Esters As multifunctional platform molecules, α-keto acids and their esters hold significant value in pharmaceutical synthesis, functional materials, and metabolic processes. Conventional chemical synthesis routes for these compounds are well-established and efficient but often rely on precious metals, high-pressure conditions, and hazardous reagents, leading to considerable environmental costs. In contrast, catalytic biomass conversion pathways—utilizing renewable feedstocks under mild conditions—offer promising alternatives. However, issues such as catalyst deactivation and undesired side reactions remain to be addressed. This review systematically summarizes recent advances in both traditional chemical and catalytic biomass-based synthesis of α-keto acids and their esters, with a particular emphasis on green synthetic routes derived from renewable resources. Finally, current challenges and future perspectives in the field are briefly discussed. Chemistry Synthesis and Characterization of Pyrroles ; Asymmetric Synthesis and Catalysis ; Oxidative Organic Chemistry Reactions
Authors: Hannes Gustafsson | Fabian Schwarz | Thijs Smolders | Senja Barthel | Amber Mace
Source: Journal of Chemical Theory and Computation (article, 2025-09-03)
Field: Chemistry — Inorganic Chemistry

Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids We present a method for large-scale DFT-based screening of ion diffusion in crystalline solids. This is accomplished by extending the Ionic TuTraSt method to sample the potential energy surface by using single-point DFT calculations. To drastically reduce the number of single-point DFT calculations, symmetry, interpolation, and exclusion of high-energy regions are employed. This approach is tested on a large data set of solid-state Li-ion conductors, for which the interpolation and high-energy exclusion are optimized to balance computational efficiency and accuracy of the obtained diffusion properties. Furthermore, the developed workflow is validated by comparison with ab initio molecular dynamics (AIMD) simulations on a set of known Li-ion superconducting materials. Diffusion ; Sampling (signal processing) ; Ion ; Computer science ; Chemical physics ; Materials science ; Data mining ; Statistical physics ; Data science ; Chemistry ; Physics ; Thermodynamics ; Telecommunications ; Organic chemistry Inorganic Fluorides and Related Compounds ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Andrea Picone | F. Ciccacci | Lamberto Duò | A. Brambilla
Source: Coatings (article, 2025-04-23)
Field: Materials Science — Polymers and Plastics

Stabilization of Epitaxial NiO(001) Ultra-Thin Films on Body-Centered-Cubic Ni(001)-p(1x1)O Ultrathin NiO films, ranging from 1 to 16 monolayers (ML) in thickness, have been stabilized via reactive molecular beam epitaxy on the (001) surface of a metastable body-centered cubic (BCC) Ni film. Low-energy electron diffraction (LEED) confirms that NiO grows as a crystalline film, exposing the (001) surface. Auger electron spectroscopy (AES) reveals a slight oxygen excess compared to a perfectly stoichiometric NiO film. Scanning tunneling microscopy (STM) shows that at low coverages the film exhibits atomically flat terraces, while at higher coverage a “wedding cake” morphology emerges. Scanning tunneling spectroscopy (STS) reveals a thickness-dependent evolution of the electronic band gap, which increases from 0.8 eV at 3 ML to 3.5 eV at 16 ML. The center of the band gap is approximately 0.2 eV above the Fermi level, indicating that NiO is p-doped. Non-blocking I/O ; Materials science ; Epitaxy ; Cubic crystal system ; Thin film ; Crystallography ; Nanotechnology ; Chemistry Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Copper-based nanomaterials and applications
Authors: Bin Liu | Jirui Jin | Mingjie Liu
Source: Digital Discovery (article, 2025-11-11)
Field: Chemistry — Organic Chemistry

Extrapolating beyond C <sub>60</sub> : advancing prediction of fullerene isomers with FullereneNet Fullerenes are sp 2 -carbon carges with extensive isomeric diversity. A deep learning model is developed to accurately predict their stability, solubility, and electronic properties by learning directly from topological features in the structures. Fullerene ; Feature (linguistics) ; Deep learning ; Topological data analysis Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research ; Carbon Nanotubes in Composites
Authors: Ali Ahmadizad Firouzjaei | Samira Mohammadi‐Yeganeh
Source: Archiv der Pharmazie (review, 2025-04-01)
Field: Materials Science — Biomaterials

Advancements in Targeted Therapies for Colorectal Cancer: Innovative Drug Formulation and Delivery Strategies Colorectal cancer (CRC) is a leading cause of cancer-related mortality globally, with increasing incidence presenting significant treatment challenges. Traditional nontargeted therapies often result in high toxicity and limited efficacy, underscoring the need for improved treatment modalities. This review highlights recent advancements in drug delivery systems to enhance therapeutic outcomes for CRC. We examine innovative strategies, including computer-assisted pharmaceutical formulation, sustained-release matrices, and prodrugs, as well as targeted delivery mechanisms such as exosomes, liposomes, hydrogels, antibody-drug conjugates, and stimuli-responsive systems. These methodologies offer improved drug biodistribution, enhanced targeting of cancer cells, and reduced off-target effects, promising better clinical outcomes. Additionally, we discuss the development of novel formulations designed to optimize the delivery of therapeutic agents in advanced CRC. Ongoing clinical trials investigating these innovative systems signify a shift toward more effective patient treatment options. While challenges remain in the clinical application of these targeted therapies, continued research offers promising avenues for improving patient outcomes in CRC. This study aims to inform future strategies for managing this aggressive disease, ultimately enhancing survival rates and quality of life for affected individuals. Medicine ; Drug delivery ; Clinical trial ; Colorectal cancer ; Drug ; Targeted drug delivery ; Cancer ; Intensive care medicine ; Pharmacology ; Internal medicine ; Nanotechnology Nanoparticle-Based Drug Delivery ; Immunotherapy and Immune Responses ; Monoclonal and Polyclonal Antibodies Research
Authors: Shin‐ichi Miyashita | Toshihiko Ogura | Shun‐ichi Matsuura | Eriko Fukuda
Source: Preprints.org (preprint, 2025-02-05)
Field: Chemistry — Spectroscopy

Quantitative Evaluation of Iron-containing Proteins Bound to Mesoporous Silica Microspheres by Inductively Coupled Plasma Mass Spectrometry and Confocal Laser Raman Microscopy Inductively coupled plasma mass spectrometry (ICP-MS) is important in the biological and biochemical fields as it can quantify trace elements. Confocal laser Raman micros-copy (CLRM), a powerful tool for the compositional analysis of biological samples, or-ganic materials, and inorganic materials, can be used to analyze samples in aqueous solutions. Despite their analytical strength, the quantitative evaluation of proteins bound to mesoporous silica (SiO2) microspheres, which are promising candidates for drug delivery systems and vaccine carriers, has not been sufficiently explored. Therefore, we investigated the applicability of ICP-MS and CLRM to quantify lactoferrin (LF), a widely studied iron-containing protein bound to mesoporous SiO2 microspheres (SBA24). The bound LF amount was measured using ICP-MS, selectively monitoring iron derived from LF as a marker element, and CLRM. The results were compared with those obtained using a conventional bulk analysis technique. The amounts and trends of the signal intensities obtained using ICP-MS and CLRM agreed with each other and with the bulk analysis results. Our findings demonstrate that ICP-MS and CLRM are applicable for the quantitative evaluation of iron-containing proteins bound to SBA24. These methods offer a reliable platform for quantification of biomolecules on micro-particles and provide valuable insights for biomedical research and quality control in related industries. Inductively coupled plasma mass spectrometry ; Raman spectroscopy ; Confocal ; Mesoporous material ; Mass spectrometry ; Chemistry ; Microsphere ; Laser Microscopy ; Confocal laser scanning microscopy ; Mesoporous silica ; Analytical Chemistry (journal) ; Microscopy ; Laser ; Confocal microscopy ; Materials science ; Chemical engineering ; Chromatography ; Optics ; Biophysics ; Catalysis Mass Spectrometry Techniques and Applications ; Iron Metabolism and Disorders ; Hemoglobin structure and function
Authors: Dong Chen | Rui Wang | Guo‐Wei Wei | Feng Pan
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Enhancing energy predictions in multi-atom systems with multiscale topological learning Lithium, a key element in high-energy-density batteries such as lithium-ion batteries, plays a crucial role in determining battery performance, safety, and longevity. Understanding how lithium atoms interact in clusters is essential for optimizing these properties. However, the complexity of these interactions grows exponentially as the number of Li atoms increases. While the rise of large models offers promising avenues for predictive accuracy in such multi-atom systems, the limited data available in material science hinders such breakthroughs. To answer the challenge, we present an interpretable topological learning framework designed to enhance the accuracy of energy predictions in multi-atom systems. This study explores the application of Persistent Topological Laplacians (PTLs), a multiscale topological method that effectively captures the intrinsic properties of many-body interactions. By applying PTLs, we offer a comprehensive analysis to uncover persistent topological features and geometric nuances in complex material systems. A dataset of 136 287 lithium clusters was analyzed using the proposed framework, and the results show that the PTL method aligns with traditional many-body theories, demonstrating its efficacy in capturing complex many-body interactions and improving prediction accuracy. Topology (electrical circuits) ; Atom (system on chip) ; Energy (signal processing) ; Computer science ; Physics ; Statistical physics ; Quantum mechanics ; Mathematics ; Combinatorics ; Parallel computing Machine Learning in Materials Science ; Surface Chemistry and Catalysis ; Topological and Geometric Data Analysis
Authors: Seth R. Jackson | G. W. Collins | Trang N. T. Phan | James F. Ponder | Connor G. Bischak
Source: ChemRxiv (preprint, 2025-05-04)
Field: Materials Science — Polymers and Plastics

Enhancing N-Type Organic Electrochemical Transistor Performance via Blending Alkyl and Oligoglycol Functionalized Polymers Compared to their p-type counterparts, n-type organic mixed ionic-electronic conductors (OMIECs) generally exhibit inferior stability, slower ion injection kinetics, and reduced sensitivity when used as the active layer in organic electrochemical transistors (OECTs). Enhancing the performance of n-type OMIECs is crucial for advancing next-generation technologies that rely on mixed conduction, including bioelectronics, neuromorphic computing, and energy storage. Here, we investigate how blending two n-type conjugated polymers with oligoglycol and alkyl side chains impacts OECT performance. Specifically, we examine NDI(biOE2)-T2, which has branched oligoglycol side chains, and N2200, which has branched alkyl side chains. Blending these polymers in a 90:10 NDI(biOE2)-T2:N2200 ratio results in a twofold increase in the electronic mobility volumetric capacitance product (μC*) compared to pure NDI(biOE2)-T2. However, at higher N2200 concentrations, the μC* product declines sharply. The enhancement in μC* arises from an increase in electronic mobility (μ), likely due to reduced polymer swelling upon N2200 addition. Using nanoscale infrared imaging with photoinduced force microscopy (PiFM), we visualize the spatial distribution of the two polymers and observe that higher N2200 content leads to phase separation, contributing to the drop in μC*. Overall, our study highlights polymer blending as a promising strategy for improving the performance of n-type OMIECs. Alkyl ; Materials science ; Electrochemistry ; Transistor ; Polymer ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Chemistry ; Electrode ; Composite material ; Electrical engineering ; Engineering ; Physical chemistry ; Voltage Conducting polymers and applications ; Fuel Cells and Related Materials ; Analytical Chemistry and Sensors
Authors: Sanaz Majidi | Samaneh Rashtbari | Sina Jamei | Gholamreza Dehghan
Source: Bioimpacts (article, 2025-07-13)
Field: Materials Science — Materials Chemistry

Biologically inspired laccase-mimicking OVA-Cu complex for degradation of organic dye pollutant: Artificial neural network modeling and optimization Based on these results, it is evident that the OVA‒Cu complex has the potential to take the role of natural laccases in a variety of biosensing, environmental protection, and biotechnology applications. Laccase ; Artificial neural network ; Pollutant ; Degradation (telecommunications) ; Biochemical engineering ; Biological system ; Artificial intelligence ; Computer science ; Chemistry ; Biology ; Organic chemistry ; Engineering ; Enzyme ; Telecommunications Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Water Quality Monitoring and Analysis
Authors: Marcelo A. Andrade | Alessandro Mezzetti | Francesco Fumagalli | Giacomo Ceccone | Olivier Crosnier | Patrik Johansson | Thierry Brousse
Source: Journal of The Electrochemical Society (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Ti <sub>3</sub> C <sub>2</sub> T <sub>x</sub> MXenes: From Recovery of Pb from Perovskite Solar Cells to Supercapacitor Usage Sustainable disposal and valorization of recovered lead from end-of-life perovskite solar cells (PSCs) remain critical challenges from environmental and electrochemical perspectives. Here, we demonstrate a dual-function process wherein Ti 3 C 2 T x MXenes adsorbents are first employed to recover lead from green acetone-based PSC recycling waste and subsequently repurposed as high-performant supercapacitor electrode active materials. Remarkably, Ti 3 C 2 T x achieves &gt;99.9% Pb 2+ ion removal from 100 ppm Pb/acetone solutions, with an adsorption capacity reaching up to 555 mg·g −1 . After adsorption, the Pb-loaded MXene (Ti 3 C 2 T x /Pb ads ) retains its structural integrity and exhibits significantly enhanced electrochemical performance. Electrochemical cycling in a sodium acetate aqueous electrolyte reveals a doubled specific capacity of the MXenes, from ca. 30 C·g −1 to ca. 60C·g −1 , by introducing reversible Pb 2+ /Pb 0 redox activity while maintaining the initial MXene pseudocapacitive behavior. Overall, this conceptual study demonstrates a closed circular materials loop by recovering a green solvent from the PSC recycling, while transforming a hazardous waste stream into a value-added energy storage material. Electrochemistry ; Supercapacitor ; MXenes ; Electrolyte ; Perovskite (structure) ; Adsorption ; Aqueous solution MXene and MAX Phase Materials ; Advanced Battery Materials and Technologies ; Supercapacitor Materials and Fabrication