jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Minira Aghahuseynova | Maleyka Azizova
Source: Azerbaijan journal of Chemical News (article, 2025-12-24)
Field: Chemistry — Analytical Chemistry

THE SYNTHESIS OF NEW POLYMER COMPOSITES BASED ON OIL PORPHYRINS This research on the synthesis of composite materials based on heavy oil residues possesses scientific novelty in several aspects. In the contemporary stage of industrial development, the increasing waste load of the oil refining industry, along with the growing demand for high-performance and durable materials, necessitates new approaches for scientific and technological advancement. For the first time, polymer composites have been developed based on petroleum porphyrins isolated from asphaltene–resin–paraffin residues. A new synthesis method for polymer composite materials based on petroleum porphyrins isolated from the asphaltene–resin–paraffin residues of the Buzovna field has been proposed. This approach contributes to solving the environmental problem associated with the utilization of heavy oil residues. The observed spectroscopic changes can be explained by the fact that the immobilization of the porphyrin occurs through the formation of ionic bonds between the functional groups of the porphyrin and the positively charged nitrogen atoms of chitosan, resulting in the formation of an insoluble polyelectrolyte complex. Thus, the results indicate that only chitosan effectively binds to the porphyrin, whereas methylcellulose remains inert. Keywords: composite material, oil residues, chitosan, methylcellulose, biocompatible polymer. Composite number ; Porphyrin ; Polymer ; Petroleum ; Polyelectrolyte ; Ionic bonding ; Chitosan ; Ionic liquid ; Lubricant Petroleum Processing and Analysis ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Porphyrin and Phthalocyanine Chemistry
Authors: Ogbunugafor Anthony Ekene | Lekeka Biniam Bekele | Mentesenot Admasu | Itefa Sura Kenasa | TYOHULE Philip Aondongu
Source: International Journal of Scientific Development and Research (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Diffusion processes in cupper nickel tin system. This research is a detailed investigation of the diffusion processes in binary Cu-Ni and ternary Cu-Sn-Ni systems, primarily focusing on comprehending the phase evolution, diffusion behavior, and microstructural development under controlled thermal conditions. Mass transport processes and phase formation are described in these systems. Comparing the diffusion process in Cu-Sn/Ni and Cu/Ni is the main purpose of this work, which involves sample preparation, diffusion annealing, and then examining and characterizing their final states with light microscopy, scanning electron microscopy, and energy-dispersive X-ray spectroscopy (EDS). AnalysisCu of–Ni and Cu-Sn interdiffusion profiles. The profile illustrates a classic interdiffusion pattern between diffusion couples. The diffusion coefficient of Cu in the Cu-rich zone DCu was 8.36E-04 m2/s, while those of Ni in the Ni-rich zone and Cu-Sn zones were 4.17E-04 m2/s and 4.875E-03 m2/s, respectively. The higher diffusion coefficient of Cu-Sn suggests greater atomic mobility in Cu-Sn is due to higher vacancy concentration and lattice distortion for Sn atoms. This thesis consists of an introduction …48.. pages, 12 conclusions. In includes …31. Figures, 3…. tables, …53. References. Nickel ; Tin ; Diffusion ; Materials science ; Metallurgy ; Thermodynamics ; Physics Metallurgy and Material Science
Authors: G. Zhao | Zheng Cheng | Kele Xu | Tianjiao Wan | Ming Feng | S.C. Lu | Hongshuai Wang | Zijian Gao | Qi Ou | Hu Liang | Dawei Feng | Zifeng Zhao | Zhifeng Gao
Source: ChemRxiv (preprint, 2025-08-24)
Field: Materials Science — Polymers and Plastics

FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS Organic optoelectronic materials (OOMs) are pivotal for advancing technologies such as organic photovoltaics and light-emitting diodes. Traditional methods for discovering new OOMs are inefficient and limited by chemical space exploration. We introduce O2-GEN, a novel framework leveraging a 3D pretraining backbone trained on a diverse dataset of over ten million molecules, enabling comprehensive exploration of chemical space. O2-GEN is effective at generating novel fused-ring systems and conjugated fragment assemblies. It significantly outperforms existing models in speed and chemical structural validity, particularly for larger molecules. The framework supports both global and local generation modes, allowing for the design of new molecules or modifications of existing molecules. Additionally, O2-GEN integrates a property selector fine-tuned with density functional theory data, enabling precise multi-property screening. Overall, our O2-GEN allows the construction of datasets with multi-property-biased distributions tailored to specific application scenarios, facilitating the discovery of novel optoelectronic materials. Organic molecules ; Materials science ; Molecule ; Optoelectronics ; Nanotechnology ; Computer science ; Chemistry ; Organic chemistry Synthesis and properties of polymers ; Organic Electronics and Photovoltaics ; Silicone and Siloxane Chemistry
Authors: Tej Gumaste | Fynn L. Cooper | James D. Blakemore
Source: Molecules (article, 2025-12-20)
Field: Chemistry — Physical and Theoretical Chemistry

Analysis of Bis(trifluoromethylsulfonyl)imide Interactions with Metal Cations Through a Chemical Informatics Approach Nominally weakly coordinating anions are useful for modulating the solubility and chemical properties of metal complexes, but identification and analysis of the systematics of the interactions of anions with cationic metal complexes has not received the attention it deserves. Here, a chemical informatics approach is demonstrated for identifying and quantitatively analyzing the ways that the bis(trifluoromethylsulfonyl)imide anion (TFSI) can interact with metal-containing species. An open access computer program (PyCIFTer) was developed to facilitate large-scale structural analysis of TFSI-containing species by utilization of experimental atomic coordinate data from single-crystal X-ray diffraction (XRD) studies obtained from the Cambridge Structural Database (CSD). PyCIFTer establishes a three-dimensional vector space from the raw atomic coordinates, generating acyclic, undirected graphs that are used to rapidly analyze the structural properties (bond lengths and angles) of TFSI in individual structures in sequential/batch fashion. The structures are sorted by PyCIFTer into groups based on pre-set and chemically sensible criteria, affording a comprehensive and systematic view of TFSI structural chemistry. This approach avoids tedious one-at-a-time interrogation of structures, a prospect unreasonable in this case, and many others of contemporary chemical relevance; there were over 1500 structures in the CSD containing TFSI as of November 2024. The results demonstrate that TFSI only rarely binds to cations in the solid state, favoring the formation of species in which TFSI is found in cations' outer coordination spheres. The prospect of applying PyCIFTer to other moieties is also discussed. PyCIFTer is also schematically compared to the commercial CSD Python application programming interface (API). Taken together, this work demonstrates the usefulness of modular workflows for sequential/batch analysis of structural data from XRD, an approach that appears poised to accelerate the translation of legacy structural results into new chemical insights and hypotheses. Cationic polymerization ; Python (programming language) ; Metal ; Chemical space ; Ion ; Metal ions in aqueous solution ; Solubility ; Cheminformatics Crystallography and molecular interactions ; Inorganic Chemistry and Materials ; Ionic liquids properties and applications
Authors: Dr. Sandeep Soni | Dr. Rajvir Saini
Source: Archives for Technical Sciences (article, 2025-12-30)
Field: Chemistry — Organic Chemistry

LEVERAGING NANOMATERIALS IN CHEMICAL ENGINEERING TO OPTIMIZE EFFICIENCY AND SUSTAINABILITY ACROSS MODERN INDUSTRIAL PROCESSES Nanomaterials have distinct physicochemical characteristics of high surface area, controllable surface chemistry, and size-dependent reactivity, which can be used to fine-tune industrial chemical reactions to maximize efficiency and sustainability. The paper examines the incorporation of the following nanomaterials, namely carbon nanotubes, graphene oxide, titanium dioxide nanoparticles, and gold nanoparticles, into three common chemical engineering systems: hydrocracking catalysis, dye-contaminated wastewater filtration, and electrochemical energy storage. Scalable routes were used to synthesize nanomaterials, which were characterized by common methods, followed by implementation in fixed-bed catalytic reactors, nanocomposite membranes, and supercapacitor electrodes, with all experiments done three times and then analyzed through one-way ANOVA at a level of α = 0.05. The nanomaterial-enhanced systems exhibited statistically significant improvements in catalytic conversion and selectivity, dye rejection and flux stability, and specific capacitance and cycling stability compared to conventional counterparts (p &lt; 0.05). These performance improvements could be translated into possible energy savings, waste production, and greenhouse gas emissions, and, therefore, nanomaterials could be very instrumental in transforming the contemporary industrial processes to be resource-efficient and environmentally innocent. On the whole, the results highlight the radical promise of nanomaterials as essential facilitators of less-harmful, more efficient chemical engineering processes of various industries. Nanomaterials ; Chemical industry ; Efficient energy use ; Surface engineering ; Greenhouse gas ; Sustainability ; Supercapacitor ; Catalysis ; Energy transformation Nanomaterials for catalytic reactions ; Supercapacitor Materials and Fabrication ; Environmental remediation with nanomaterials
Authors: Marcos Luna-Cervantes | Josué Ismael García-Ramírez | J. Hernández-Torres | L. Zamora‐Peredo
Source: Materials (article, 2025-09-18)
Field: Chemistry — Electrochemistry

Current Density Optimization for SERS Substrates Using Galvanostatically Anodized TiO2 Nanostructures Decorated with Pulsed-Electrodeposited Silver Dendrites In this work, the effect of the applied current density (J) during galvanostatic anodization of titanium (5-30 mA/cm<sup>2</sup>) on the TiO<sub>2</sub> morphology and its influence on the SERS performance after pulsed silver electrodeposition (5 mA/cm<sup>2</sup>, 400 cycles, 50 ms ON/250 ms OFF) was evaluated. SEM micrographs showed a transition from nanotubes with scarce nanograss to a dense coverage of nanograss over the surface, which conditioned the formation and distribution of silver nanoparticles and dendrites. Using methylene blue as a probe molecule, the substrate anodized at 15 mA/cm<sup>2</sup> exhibited the highest SERS intensity, attributed to the high density of hot spots vertically distributed in the 3D dendrites. The optimized substrate demonstrated detection of methylene blue down to 1 × 10<sup>-11</sup> M and reached an analytical enhancement factor of 7 × 10<sup>7</sup>, highlighting its strong performance. These results establish galvanostatic anodization as a novel and effective route for designing reproducible and scalable TiO<sub>2</sub>/Ag substrates with high SERS response. Anodizing ; Substrate (aquarium) ; Nanostructure ; Methylene blue ; Current density ; Titanium Electrochemical Analysis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Moses Adondua Abah | Sulaiman Luqman Olaitan | Micheal Abimbola Oladosu | Adeyinka Ademilua | Adewoyin Marvellous Oluwarotimi | Bankole Olayinka Afeez | Joshua Olasunkanmi | Ibrahim Aisha Talatu
Source: Journal of e-Science Letters (article, 2025-11-04)
Field: Chemistry — Inorganic Chemistry

Sustainable Catalysis: A Review of Green Catalysts and Their Applications The effective conversion of raw materials into valuable products is made possible by catalysis, which is essential to many industrial processes. However, classic catalytic procedures have a major impact on the environment since they frequently rely on hazardous chemicals, severe temperatures, and valuable metals. Green catalysts, which minimize waste, reduce energy consumption, and promote environmentally benign chemical reactions, are being developed in response to the growing need for sustainable and eco-friendly methods. A viable substitute for traditional catalysts are green catalysts, which are made from plentiful and renewable resources. The environmental impact of these catalysts can be reduced while maintaining excellent activity, selectivity, and stability. Sustainable catalysis has applications in a number of industries, such as pollution remediation, chemical synthesis, and energy production. This review explored green catalysis and their application. Findings from this study revealed that the development of green catalysts, such as metal-organic frameworks (MOFs), enzyme catalysts, and nanocatalysts, which enable efficient and environmentally friendly chemical processes. These catalysts have shown promising results in various applications, including biomass conversion, renewable energy production, pollution abatement, and organic synthesis. Findings from this study also indicate that green catalysts can significantly reduce waste, energy consumption, and hazardous substances. Overall, sustainable catalysis offers a promising approach to developing low-carbon industrial processes, reducing carbon footprints, and promoting environmentally friendly technologies. Future research directions include scaling up sustainable catalytic processes and integrating them with renewable energy sources. Sustainable catalysis offers a promising approach to developing environmentally friendly chemical processes. Green catalysts like MOFs, enzyme catalysts, and nanocatalysts show potential in reducing waste, energy consumption, and hazardous substances. Future research should focus on scaling up these processes and integrating them with renewable energy sources Environmentally friendly ; Renewable energy ; Hazardous waste ; Environmental pollution ; Sustainable development ; Catalysis ; Raw material ; Chemical industry ; Nanomaterial-based catalyst Metal-Organic Frameworks: Synthesis and Applications ; Nanomaterials for catalytic reactions ; Multicomponent Synthesis of Heterocycles
Authors: Natalie Warren | Emily A. Donahue | Umar Yunusa | Ajith Pattammattel | Beihai Ma | Emily A. Sprague‐Klein
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Investigating the mechanism of copper–carbon interactions in ultraconductor materials <i>via in situ</i> thermal X-ray and Raman spectroscopy Improving energy transfer efficiency is critical to advancing technologies for a more sustainable future. Mechanism (biology) ; Thermal ; Raman spectroscopy ; Energy transfer ; Spectroscopy ; Sustainable energy Graphene research and applications ; Thermal properties of materials ; Boron and Carbon Nanomaterials Research
Authors: Tatiane Pretto | Julia Gelinski Tallmann | Marcos J. L. Santos | Fábio Baum
Source: Crystal Growth & Design (article, 2025-09-05)
Field: Materials Science — Materials Chemistry

Advantages and Challenges of Deep Eutectic Solvents Applied to the Hot Injection Synthesis of Zinc Selenide Quantum Dots ZnSe quantum dots synthesized by the hot injection method usually require high reaction temperature and time as well as conventional solvents and ligands such as octadecene and oleic acid. On the other hand, deep eutectic solvents (DESs) offer milder synthesis conditions and an environmentally friendly approach. This study aims to evaluate the viability of DESs as alternative reaction media for the synthesis of ZnSe nanoparticles, combining the hot injection method with a design of experiments (DoE) approach to understand how the synthetic parameters influence the properties of the resulting quantum dots. The successfully synthesized ZnSe quantum dots (QD) using DES were characterized by XRD, UV–vis, and SAXS techniques, and the influence of DES type on crystal size and bandgap was evaluated by DoE analysis. Our results confirm the viability of DES for ZnSe QDs synthesis, with significant reductions in reaction temperature and time. However, the limited stabilizing capacity of DES remains a challenge. This study highlights the potential of DES as an alternative solvent for the synthesis of ZnSe QDs while also indicating the need for further refinement of their stabilizing properties. Zinc selenide ; Eutectic system ; Selenide ; Quantum dot ; Zinc ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Optoelectronics ; Metallurgy ; Selenium ; Engineering ; Microstructure Quantum Dots Synthesis And Properties ; Advancements in Battery Materials ; Carbon and Quantum Dots Applications
Authors: Zhuang Liu | Jia Liu | Peng Zhang | Xirong Xu
Source: Polymers (article, 2025-12-21)
Field: Materials Science — Polymers and Plastics

PEDOT:PSS as a Bio-Solid Electrolyte Interphase for Neural Interfaces: From Molecular Design to Interfacial Intelligence Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) has become one of the most influential materials in neural engineering, offering high electrical conductivity, mechanical softness, and stable processing in complex aqueous media. Beyond these well-known merits, recent studies indicate that PEDOT:PSS can be regarded as a bio-solid electrolyte interphase (bio-SEI) that governs the interactions between neural probes and biological tissue. In this framework, PEDOT:PSS functions as a selective and adaptive interphase that mediates ion and electron transport, buffers mechanical mismatch, and mitigates chemical or biological degradation at the device-tissue boundary. This review critically summarizes the progress in molecular design, synthesis, and post-treatment strategies that enhance PEDOT:PSS stability and compatibility within physiological environments. Developments such as polydopamine-assisted adhesion, zwitterionic modification, and hybridization with soft hydrogels have expanded its role from a passive coating to an active, self-regulating interphase that prolongs implant performance. We further discuss how the hierarchical structure of PEDOT:PSS-from its molecular organization to device-level morphology-contributes to long-term electrochemical and biological stability. By treating PEDOT:PSS as an intrinsic bio-SEI rather than a simple conductive coating, this perspective highlights its central role in the development of durable, biocompatible, and intelligent neural interfaces for next-generation implantable electronics. Interphase ; Electrolyte ; Self-healing hydrogels ; Electrochemistry ; Electrical conductor ; Electrode Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Hydrogels: synthesis, properties, applications
Authors: T Sruthi | V. Shivani | S. Sriram | Vincent Mathew
Source: ChemRxiv (preprint, 2025-09-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineering Bilayer MoS2 with Moiré–Dopant Synergy for Advanced Supercapacitor Electrodes Synergistic integration of atomic-scale doping and Moiré superlattices opens up new possibilities for manipulating the electrical characteristics of two-dimensional (2D) ma- terials. Here, we report the first thorough first-principles investigation of site-specific chemical doping-based quantum capacitance (CQ ) modulation in Moiré-patterned bi- layer MoS2 (mBL-MoS2 ). Periodic potential fluctuations caused by a 21.79◦ interlayer twist change the density of states close to the Fermi level. By performing transition- metal-site substitution (Mo→Nb) and chalcogen-site substitution (S→Se), further im- provements are achieved. Nb doping, which induces a semiconductor-to-metal transi- tion, greatly enhances electronic delocalization and quantum capacitance, whereas Se doping has a comparatively smaller impact owing to its isoelectronic nature with S. The structural and electronic tunability of these systems is confirmed by a comprehensive analysis that includes electronic structure, differential and integral CQ calculations, electron localization function (ELF) mapping, Bader charge analysis, phonon stabil- ity, and work function evaluation. The superior charge storage capacity of Nb-doped mBL-MoS2 in the low-bias domain is demonstrated by benchmarking against other 2D materials. These results show how Moiré engineering and chemical doping can work together to create a new design framework for CQ -dominated supercapacitor electrodes. Supercapacitor ; Doping ; Capacitance ; Quantum capacitance ; Fermi level ; Superlattice ; Electronic structure ; Dopant ; Delocalized electron Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Nanoporous metals and alloys
Authors: A. K. M. Saiful Islam | Tiong Sieh Kiong | Camellia Doroody | Fazliyana ‘Izzati Za’abar | Mohd Shaparuddin Bahrudin | Ahmad Wafi Mahmood Zuhdi | Nowshad Amin
Source: IOP Conference Series Earth and Environmental Science (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Modulating Molybdenum Disulfide (MoS <sub>2</sub> ) Thin Films Formation via Vapor-Phase Synthesis: Time Variation Abstract The synthesis of superior, thickness-regulated molybdenum disulfide (MoS 2 ) films using vapor-phase growth is a formidable challenge in two-dimensional (2D) materials research. In this study, we comprehensively investigated the synthesis of MoS 2 films through sulfurization in a furnace with quartz tubes. By varying the sulfurization time from 10 to 60 minutes, we precisely controlled how thick the MoS 2 films were. Raman spectroscopy revealed a distinctive difference in the creation of a monolayer, which is indicated by the 19.12 cm −1 gap between the in-plane (E12g) and out-of-plane (A1g) vibration peaks, indicating the formation of monolayer MoS 2 . The surface morphology and crystallization processes of multilayer MoS 2 films were described using scanning electron microscopy and atomic force microscopy, unveiling the influence of synthesis parameters. Notably, synthesis at low temperatures (480 °C) exhibited broader Raman peaks, signifying poor crystallinity, while higher temperatures (550 °C) yielded narrow peaks, indicating superior crystallinity. Optimized synthesis conditions at 550 °C and a pressure of 1 KPa facilitated the production of continuous, uniform, and fully covered MoS 2 films. Furthermore, the introduction of sulfur content in the precursor solution enhanced the crystal quality, as evidenced by narrower Raman peak line widths and distinct absorption peaks at 614 nm and 665 nm. Our findings underscore the importance of sulfurization parameters in tailoring the crystallinity and thickness control of MoS 2 films, offering significant potential for improved sustainability and performance in solar energy-related applications. Molybdenum disulfide ; Raman spectroscopy ; Crystallinity ; Monolayer ; Crystallization ; Thin film ; Molybdenum ; Scanning electron microscope ; Crystal (programming language) 2D Materials and Applications ; Catalysis and Hydrodesulfurization Studies ; Iron-based superconductors research