jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Tajdar Jandal | Tamanna Gul | Imranullah | Sabiha Sultana | Khalid Saeed
Source: Journal of Applied Polymer Science (article, 2025-08-08)
Field: Chemistry — Organic Chemistry

Photocatalytic and Electrochemical Applications of <scp> Fe <sub>2</sub> O <sub>3</sub> ‐In <sub>2</sub> O <sub>3</sub> </scp> Based <scp>HMA</scp> Glue Stick Composites Prepared by Solution Casting Method ABSTRACT The treatment of contaminated wastewater with organic dyes is an important issue to decrease environmental pollution. In this manner, hot melt Adhesives glue gun stick (HMA) and Fe 2 O 3 ‐In 2 O 3 /HMA nanocomposite sheets were prepared via the solution casting technique and assessed for their ability to degrade the carcinogenic Eosin B dye under UV light irradiation. The HMA and Fe 2 O 3 ‐In 2 O 3 /HMA nanocomposites were characterized by SEM, EDX, FTIR, and XRD techniques. The photodegradation study showed that the HMA and its nanocomposites considerably degraded the Eosin B dye. The HMA degraded 70.6% of the dye while the 10 and 20 wt% Fe 2 O 3 ‐In 2 O 3 /HMA nanocomposites degraded 75.8% and 80.4% within 5 h, respectively. The recovered HMA degraded 57.2% of the dye while the 10 wt% and 20 wt% Fe 2 O 3 ‐In 2 O 3 /HMA nanocomposites degraded 63.95% and 69.55% of the dye within 5 h, respectively. The Hinshelwood formula studied the half‐life, and the results for the t 1/2 value were 2.73 min (HMA), 2.47 min (10 wt%) and 2.16 min (20 wt%) were obtained. The crystallite size of HMA, 10 and 20 wt% Fe 2 O 3 ‐In 2 O 3 /HMA nanocomposites were 27.96, 17.53, and 24.28 nm (Scherrer formula), and 29.53, 18.34, and 25.22 nm (Williamson formula), respectively. Further, the cyclic voltammetry study presented that the Fe 2 O 3 ‐In 2 O 3 /HMA nanocomposites had enhanced conductance compared to HMA. Nanocomposite ; Nuclear chemistry ; Materials science ; Photodegradation ; Fourier transform infrared spectroscopy ; Crystallite ; Cyclic voltammetry ; Adhesive ; Electrochemistry ; Photocatalysis ; Composite material ; Chemistry ; Chemical engineering ; Catalysis ; Organic chemistry ; Electrode ; Metallurgy Nanomaterials for catalytic reactions ; Polymer Science and PVC ; Conducting polymers and applications
Authors: Maxwell Thatyana | Masixole Sihlahla | Nomvano Mketo
Source: Research Square (preprint, 2025-10-31)
Field: Chemistry — Inorganic Chemistry

Removal of pharmaceutical pollutants by adsorption onto novel metal-organic frameworks Pollutant ; Adsorption ; Water pollutants ; Human health ; Contamination ; Water treatment Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Environmental remediation with nanomaterials
Authors: Shrawan Kumar | Sushil Kumar Pathak | Deepak Sharma | Peeyush Kumar Kamlesh | Ajay Singh Verma
Source: East European Journal of Physics (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Advancements in Antiperovskite Structured Solids: A Comprehensive Review Antiperovskite-structured solids are attracting growing attention as a new class of multifunctional materials. Unlike conventional perovskites, their inverted cubic framework gives rise to unusual and highly tunable properties, from fast-ion conduction and giant magnetoresistance to superconductivity and negative thermal expansion. These different behaviors indicate promise for applications in areas such as solid-state batteries, energy-harvesting refrigeration, superconducting electronics, and thermal management. This review collates recent work in both experimental and theoretical research, emphasizing how a single simple cubic lattice can provide such a wide range of functionality. We argue that the structural versatility of antiperovskites is the common link between ionic transport, spin–lattice coupling, superconductivity, and thermal expansion. Recent advancements in Li- and Na-based solid electrolytes with high conductivity, giant magneto- and barocaloric responses, non-oxide superconductivity, and isotropic negative thermal expansion demonstrate that antiperovskites retain scientific importance and are increasingly viable competitors with the best of today’s functional materials. Antiperovskite ; Superconductivity ; Work (physics) ; Thermal conduction ; Thermal expansion ; Thermal Thermal Expansion and Ionic Conductivity ; Advanced Battery Materials and Technologies ; Adsorption and Cooling Systems
Authors: Jingyu Kang | Donghee Kim | Sanggeun Song | Jonghwa Han | Yongwon Jung | Sangwoon Yoon | Youngjae Ryu | Sungjee Kim | Byung Hyo Kim | Jeong‐Mo Choi | Mino Yang | Joonkyung Jang | Taeghwan Hyeon | Jungwon Park | Ji‐Hyun Kim | Jaeyoung Sung
Source: ChemRxiv (preprint, 2025-01-07)
Field: Materials Science — Materials Chemistry

Supersaturation, Nucleation, and Phase Separation of Mesoscopic Materials Supersaturation, nucleation, and phase separation are ubiquitous phenomena of great interest in both science and industry. However, a unified, quantitative understanding of these phenomena has yet to be achieved for mesoscopic materials. Here, we present a set of general equations that determine the monomer saturation degree, the size distribution and free energy of mesoscopic materials, as well as their phase transition conditions. These equations reveal that, under supersaturation, the largest cluster size (LCS) is an important state-variable; the supersaturation degree decreases with the LCS, approaching unity in the macroscopic limit. We identify the critical supersaturation condition, above which the nuclei undergo the phase transition to form large crystals. Below this critical supersaturation, the nucleus size distribution is either a unimodal function or a monotonically decreasing function of size, depending on system and temperature. We also predict the most probable nucleus size and the direction of spontaneous changes of the LCS. Our theory provides a unified, quantitative explanation of the nucleus-size-distribution across six different systems, including nanoparticles and biological condensates. This work will serve as a general theoretical framework for understanding, predicting, and designing nucleation and phase transitions in mesoscopic material systems. Mesoscopic physics ; Nucleation ; Supersaturation ; Materials science ; Phase (matter) ; Separation (statistics) ; Chemical physics ; Chemical engineering ; Nanotechnology ; Chemistry ; Condensed matter physics ; Physics ; Thermodynamics ; Engineering ; Mathematics ; Statistics Crystallization and Solubility Studies ; Minerals Flotation and Separation Techniques ; nanoparticles nucleation surface interactions
Authors: R Jeyalakshmi | Sajith Kumar P.C. | Sivakumar Nisha | M. Sandhiya
Source: International Journal of Environmental Sciences (article, 2025-09-27)
Field: Materials Science — Materials Chemistry

A Review On Role Of AI In Sustained Nanoparticles Manufacturing A revolutionary field with enormous promise for scientific and technological break throughs is the meeting point of artificial intelligence (AI) and nanotechnology. In order to identify existing trends, obstacles, and potential future directions across a range of areas, this paper investigates the integration of AI with nanotechnology. A scientist an entometric technique was used to collect and examine the body of research and material already available in the domains of artificial intelligence and nanotechnology. We determined important trends, difficulties, and possible directions for further research and applications by methodically reviewing recent studies and advancements. The review's conclusions emphasize the important roles that AI-driven nanotechnology plays in energy conversion, healthcare, environmental monitoring, materials discovery and design, and quantum computing, Significant progress has been made in these fields, including the creation of innovative nanomaterials, accurate drug delivery methods, sophisticated nano sensors, and effective energy storage options. But problems still exist, such as inadequate connectivity regulatory frameworks, ethical considerations, data quality, and disciplinary cooperation. There is no denying the potential for innovation and advancement in a variety of fields, even while challenges must be carefully considered and mitigated. In order to fully realize the potential of this confluence and eventually influence the direction of science and technology, this study emphasizes the significance of responsible AI use and further research. Variety (cybernetics) ; Field (mathematics) ; Order (exchange) ; Discipline ; Point (geometry) ; Sociology of scientific knowledge Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Seung‐Kon Ryu | Changmin Kim | Jeeyoung Shin | Young‐Wan Ju
Source: Asia-Pacific Journal of Chemical Engineering (article, 2025-12-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synergistic Effects of Co‐Activation Agents on an MnO–Activated Carbon Composite Electrode for Electrochemical Supercapacitors ABSTRACT Carbon materials synthesized from biomass are promising candidates for supercapacitor electrodes. Various activation processes for developing carbon materials with high surface areas have been investigated. Here, a manganese monoxide (MnO)–porous‐activated carbon (AC) composite was fabricated via the chemical activation of coconut shell by the co‐activation agents KOH and KMnO 4 . Besides influencing the physical properties, such as the specific surface area, pore size, and MnO particle size, co‐activation significantly influenced the chemical properties, such as the surface functional groups. These alterations in physical and chemical properties affected the electrochemical performance of a supercapacitor using the composite as an electrode. The fabricated MnO–AC samples exhibited unstable long‐term cycling properties due to MnO's structural instability during redox reactions. The samples fabricated by activation and in situ MnO formation using a co‐activation‐agent solution showed a better initial capacity and long‐term stability than those activated and metal oxide‐loaded exclusively with a KMnO 4 aqueous solution. This enhanced performance is attributable to the formation of MnO nanoparticles on AC with a large specific surface area owing to a microporous carbon structure and carbon vacancy creation within the carbon framework owing to sufficient K + ‐ion availability. Supercapacitor ; Composite number ; Microporous material ; Carbon fibers ; Activated carbon ; Electrochemistry ; Specific surface area ; Manganese Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: Rushik Desai | Jae-Woo Ahn | Alejandro Strachan | Arun Mannodi‐Kanakkithodi
Source: ArXiv.org (preprint, 2025-10-07)
Field: Materials Science — Materials Chemistry

Bridging the Synthesizability Gap in Perovskites by Combining Computations, Literature Data, and PU Learning Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable composition-structure-property space. Navigating the vast perovskite compositional landscape is possible using density functional theory (DFT) computations, but they are not easily extended to predictions of the synthesizability of new materials and their properties. As a result, only a limited number of compositions identified to have desirable optoelectronic properties from these calculations have been realized experimentally. One way to bridge this gap is by learning from the experimental literature about how the perovskite composition-structure space relates to their likelihood of laboratory synthesis. Here, we present our efforts in combining high-throughput DFT data with experimental labels collected from the literature to train classifier models employing various materials descriptors to forecast the synthesizability of any given perovskite compound. Our framework utilizes the positive and unlabeled (PU) learning strategy and makes probabilistic estimates of the synthesis likelihood based on DFT- computed energies and the prior existence of similar synthesized compounds. Our data and models can be readily accessed via a Findable, Accessible, Interoperable, and Reproducible (FAIR) nanoHUB tool. Bridging (networking) ; Perovskite (structure) ; Probabilistic logic ; Band gap ; Chalcogenide ; Halide ; Statistical learning ; Density functional theory Machine Learning in Materials Science ; Perovskite Materials and Applications ; Magnetic and transport properties of perovskites and related materials
Authors: Lucas Attia | Jackson Burns | Patrick S. Doyle | William H. Green
Source: ChemRxiv (preprint, 2025-05-09)
Field: Chemistry — Spectroscopy

Organic Solubility Prediction at the Limit of Aleatoric Uncertainty Small molecule solubility is a critically important property which affects the efficiency, environmental impact, and phase behavior of synthetic processes. Experimental determination of solubility is a time- and resource-intensive process and existing methods for in silico estimation of solubility are limited by their generality, speed, and accuracy. This work presents two models derived from the fastprop and chemprop architectures and trained on BigSolDB which are capable of predicting solubility at arbitrary temperatures for any small molecule in organic solvent. Both extrapolate to unseen solutes 2-3 times more accurately than the current state-of-the-art model and we demonstrate that they are approaching the aleatoric limit (0.5-1 logS), suggesting that further improvements in prediction accuracy require more accurate datasets. These models, collectively referred to as fastsolv, are open source, freely accessible via a Python package and web interface, highly reproducible, and up to 50 times faster than the next best alternative. Solubility ; Limit (mathematics) ; Environmental science ; Thermodynamics ; Environmental chemistry ; Chemistry ; Mathematics ; Physics ; Organic chemistry Analytical Chemistry and Chromatography
Authors: Sreesanth Kolangaravalappil | Ramandeep Singh | Pooja Jamdagni | Ashok Kumar
Source: Materials Advances (article, 2025-12-17)
Field: Materials Science — Materials Chemistry

Machine learning screening and high-throughput computation of 3d-transition-metal intercalated Janus PtXY/ζ-phosphorene (X ≠ Y; X, Y = S, Se, Te) heterostructures for photocatalytic water splitting DFT-ML workflow to predict Gibbs free energy for hydrogen evolution reaction of various intercalated configuration of Janus heterostructures. Janus ; Heterojunction ; Computation ; Water splitting ; Workflow ; Gibbs free energy ; Energy (signal processing) 2D Materials and Applications ; Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Ye Zhu | Li Song | Wei Yan
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-11-06)
Field: Materials Science — Materials Chemistry

Progress in the precise structural regulation of single-walled carbon nanotubes and their applications in energy and electronics fields 单壁碳纳米管(single-walled carbon nanotubes, SWCNTs)因其独特的电子、力学和热学性能, 在能源、电子和生物医学等领域展现出巨大应用潜力. 然而, 其性能的充分发挥依赖于对其手性、直径及表面化学状态的精准调控. 本文系统梳理了在SWCNTs水平或垂直生长模式下, 精准调控制备所涉及的催化剂设计、生长条件动态优化、衬底与碳源对 SWCNTs的结构调控作用及新型制备方法等技术, 这些方法实现了对 SWCNTs 手性和直径等的精准调控. 同时探讨了SWCNTs在能源和电子领域的应用. 最后分析了其规模化制备面临的成本、纯度、分散性等挑战, 展望了低成本催化剂开发、AI 优化工艺及跨学科融合等对SWCNTs合成的影响, 为 SWCNTs 的规模化制备及应用提供参考. Carbon nanotube ; Electronics ; Nanoelectronics ; Carbon fibers ; Energy (signal processing) ; Field (mathematics) Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Electrochemical sensors and biosensors
Authors: Lubna Khali Farhan | Huda Yassien Khuder
Source: European Journal of Applied Science Engineering and Technology (article, 2025-08-01)
Field: Chemistry — Organic Chemistry

The Role of Transition Metal Complexes in Catalysis: Mechanisms and Industrial Applications Transition metal complexes play a vital role in modern catalysis due to their unique ability to facilitate a wide range of chemical transformations with high efficiency, selectivity, and sustainability. This study explores the fundamental mechanisms by which transition metal complexes function as catalysts and highlights their extensive industrial applications. The catalytic activity of these complexes arises from the variable oxidation states, coordination geometries, and electronic properties of transition metals, which enable them to activate substrates and stabilize reactive intermediates during chemical reactions. Mechanistic pathways such as oxidative addition, reductive elimination, insertion, and ligand exchange are central to the catalytic cycles of many metal-based systems. Well-known examples include palladium-catalyzed cross-coupling reactions, rhodium- and ruthenium-based hydrogenation and hydroformylation, and vanadium or molybdenum complexes used in oxidation reactions. These reactions are foundational in the synthesis of pharmaceuticals, polymers, agrochemicals, and fine chemicals. From an industrial perspective, transition metal catalysts contribute significantly to green chemistry by reducing energy consumption, minimizing waste, and improving atom economy. Homogeneous and heterogeneous catalytic systems utilizing metals such as nickel, cobalt, platinum, and copper have revolutionized large-scale processes like petroleum refining, ammonia synthesis, and polymer production. This paper emphasizes the importance of understanding catalytic mechanisms at the molecular level to design more efficient and environmentally friendly catalysts. Continued research in this area holds promise for the development of novel catalytic systems tailored to meet the demands of sustainable chemical manufacturing and energy transformation. Catalysis ; Transition metal ; Chemistry ; Rhodium ; Combinatorial chemistry ; Atom economy ; Heterogeneous catalysis ; Hydroformylation ; Palladium ; Nanotechnology ; Materials science ; Organic chemistry Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis ; Electrocatalysts for Energy Conversion
Authors: Mustapha Isah
Source: سپیده‌دم. (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Recent Advancement of Nanomaterials: Properties, Fabrication, and Applications Nanotechnology has revolutionized materials science, enabling the development of nanoparticles, nanocomposites and nanomaterials with superior mechanical, electrical, optical and thermal properties for applications in medicine, electronics, energy and environmental sustainability.The data were taken from recent publications available via Scopus, Web of Science and Google Scholar.This review examines their classification, synthesis methods, key properties and applications and highlights the role of metal, metal oxide, carbon-based, polymeric and quantum dot nanoparticles in biomedicine, catalysis and nanoelectronics.Synthesis techniques are categorized into top-down (ball milling, lithography, laser ablation) and bottom-up approaches (sol-gel, chemical vapor deposition, biological synthesis), each offering unique advantages in terms of scalability and precision.Nanocomposites, including polymer-based, metal-based and ceramic-based types, incorporate nanofillers to improve mechanical strength, thermal stability and electrical conductivity, using fabrication methods such as in-situ polymerization.Functionalization further expands their applications in drug delivery, flexible electronics, and advanced coatings.However, challenges related to toxicity, environmental impact, scalability, and regulations persist, necessitating sustainable synthesis, AI-driven material design, and stringent ethical standards.Addressing these issues is key to unlocking nanotechnology's full potential for next-generation industrial and scientific advancements. Nanotechnology ; Nanomaterials ; Fabrication ; Materials science ; Computer science ; Medicine Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Nikolay Akatyev | R. Zh. Kenzhegalieva | Meruyet Khapiyeva | Gauhar Uzakbay | Aruzhan Talapova | R. A. Vardanyan
Source: Journal of Electrochemical Science and Engineering (article, 2025-01-22)
Field: Materials Science — Materials Chemistry

A new potential of sodium anthraquinone-2-sulfonate as a corrosion inhibitor for carbon steel in 0.5 M H2SO4 The present study investigates the inhibitory properties of sodium anthraquinone-2-sulfonate (AQ2SNa). Weight loss measurements, electrochemical tests, and metal surface analysis were carried out in this study to evaluate the adsorption behavior of the compound and its influence on the corrosion rate of carbon steel in 0.5 mol dm-3 H2SO4 solution. Density functional theory DFT/B3LYP/6-311+G(d,p) and molecular dynamic simulation (MD) were applied for theoretical studies to evaluate the inhibiting effect and understand the mechanism of interaction of inhibitor molecules with Fe (110) surface. It was found that the inhibition efficiency of AQ2SNa in 0.5 mol dm-3 H2SO4 solution reached up to 94.44 % at the maximum concentration (0.5 g dm-3). Thermodynamic parameters show that the adsorption process is spontaneous and endothermic, suggesting the conformance of strong interactions between inhibitor and metal surface according to the Langmuir adsorption model. The spontaneous physisorption (ΔG0ads ˃ -20 kJ mol-1) of the inhibitor molecules led to high efficiency. Analysis of dynamic polarization curves showed that AQ2SNa acts as an inhibitor of a mixed nature. The results also indicate that AQ2SNa significantly increases the contact angle, indicating increased hydrophobicity due to the formation of a stable film on the metal surface. Theoretical parameters were compared to experimental data. The results highlight the novel potential of AQ2SNa as an effective corrosion inhibitor to provide an effective solution for enhancing the protection of carbon steel in acidic media. Corrosion inhibitor ; Sulfonate ; Anthraquinone ; Carbon steel ; Sodium ; Chemistry ; Carbon fibers ; Corrosion ; Nuclear chemistry ; Materials science ; Organic chemistry Corrosion Behavior and Inhibition