jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Debora Ferrari | Chiara Deriu | Laura Fabris
Source: Frontiers in Nanotechnology (article, 2024-12-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surfactants and polymers on nanoscale surfaces: the interface landscape of plasmonic nanostars Surfactants and polymers are widely used as shape-directing agents in the synthesis of colloidal plasmonic nanostars, consequently acting as non-negligible players in all those high-performance applications in which processes occur at their interfaces, such as surface enhanced Raman spectroscopy (SERS) and plasmon-induced catalysis. Therefore, elucidating surfactant- and polymer-metal interactions is critical to rationally improving the performance of nanostars in the same range of applications. In this mini-review, we present traditional and state-of-the-art characterization methods that can be used to investigate the ligand-surface interactions that occur on mature nanostars. Due to historically based limitations in the availability of nanostar-specific literature, we utilize nanorod literature as a starting point to critically infer which analytical approaches can be seamlessly translated to nanostar systems, and which instead need to be adapted to intercept the peculiar needs imposed by the branched nanoparticle morphology. Nanotechnology ; Plasmon ; Nanorod ; Materials science ; Nanoscopic scale ; Characterization (materials science) ; Polymer ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Quantum Dots Synthesis And Properties
Authors: Kangyu Zhang | Li-Chang Yin | Guoqiang Deng | Xing-Qiu Chen | Hui–Ming Cheng | Gang Liu
Source: Journal of Materials Chemistry A (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

p–d coupling: prerequisite for band-like doping levels in metal oxides The existence of strong p–d coupling between O/N-p π and metal t 2g orbitals is the prerequisite for inducing band-like N doping levels. Doping ; Metal ; Materials science ; Coupling (piping) ; Optoelectronics ; Condensed matter physics ; Metallurgy ; Physics Electronic and Structural Properties of Oxides ; Catalytic Processes in Materials Science ; Semiconductor materials and devices
Authors: Anagh Mukherjee | Subhendu Roy
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-03-01)
Field: Chemistry — Organic Chemistry

Non-Electrostatic Basis for an Artificial Metalloenzyme Catalysis ABSTRACT The artificial metalloenzyme (referred to as Ir-Q ) reported by Hartwig and coworkers presented an important milestone in merging the extraordinary efficiency of biocatalyst with the versatility of small molecule chemical catalyst in catalyzing a new-to-nature carbene insertion reaction. The artificial enzyme results from formal replacement of the Fe by an Ir(Me) moiety along with four C317G, T213G, L69V, V254L mutations in a natural Cytochrome enzyme CYP119 by directed evolution method. Importantly, this is a show-stopper enzyme as it exhibits a catalytic rate enhancement similar to that of natural enzymes. Despite this remarkable discovery, there is no mechanistic understanding as to why it displays extraordinary efficiency, so far been intractable to experimental methods. In this study, we have deciphered the ‘catalytically active conformation’ of Ir-Q using large-scale molecular dynamics simulations and rigorous quantum chemical calculations. Our study reveals how directed evolution mutations precisely position the cofactor-substrate in an unusual orientation within a reshaped active site that emerged during evolution and fostered by C−H…π interactions from more ordered mutated L69V and V254L residues. This productive conformation correctly reproduces the experimental barrier height and the catalytic effect of 2.7 kcal/mol, in excellent agreement with observed rate enhancement. Moreover, the active conformation features an unprecedented bonding interaction in a metal-carbene species that preferentially stabilizes the rate determining formation of an Iridium-Porphyrin Carbene intermediate to render the observed high catalytic rate acceleration. While the electrostatic criteria are widely established, this study suggests a new design paradigm towards realization of fully programmable protein catalysis. Chemistry ; Moiety ; Catalysis ; Active site ; Carbene ; Porphyrin ; Molecular dynamics ; Biocatalysis ; Cofactor ; Stereochemistry ; Combinatorial chemistry ; Enzyme ; Computational chemistry ; Photochemistry ; Reaction mechanism ; Organic chemistry Cyclopropane Reaction Mechanisms ; Asymmetric Hydrogenation and Catalysis ; Synthetic Organic Chemistry Methods
Authors: Krystyna Giza | E. Owczarek | J. Piotrowska-Woroniak | Grzegorz Woroniak
Source: Applied Sciences (article, 2024-11-02)
Field: Materials Science — Materials Chemistry

Hydrogen Materials and Technologies in the Aspect of Utilization in the Polish Energy Sector Currently, modern hydrogen technologies, due to their low or zero emissions, constitute one of the key elements of energy transformation and sustainable development. The growing interest in hydrogen is driven by the European climate policy aimed at limiting the use of fossil fuels for energy purposes. Although not all opinions regarding the technical and economic potential of hydrogen energy are positive, many prepared forecasts and analyses show its prospective importance in several areas of the economy. The aim of this article is to provide a comprehensive review of modern materials, current hydrogen technologies and strategies, and show the opportunities, problems, and challenges Poland faces in the context of necessary energy transformation. The work describes the latest trends in the production, transportation, storage, and use of hydrogen. The environmental, social, and economic aspects of the use of green hydrogen were discussed in addition to the challenges and expectations for the future in the field of hydrogen technologies. The main goals of the development of the hydrogen economy in Poland and the directions of actions necessary to achieve them were also presented. It was found that the existence of the EU CO2 emissions allowance trading system has a significant impact on the costs of hydrogen production. Furthermore, the production of green hydrogen will become economically justified as the costs of energy obtained from renewable sources decrease and the costs of electrolysers decline. However, the realisation of this vision depends on the progress of scientific research and technical innovations that will reduce the costs of hydrogen production. Government support mechanisms for the development of hydrogen infrastructure and technologies will also be of key importance. Energy sector ; Materials science ; Engineering physics ; Business ; Natural resource economics ; Engineering ; Economics Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Spacecraft and Cryogenic Technologies
Authors: Steve Cranford
Source: Matter (article, 2024-11-01)
Field: Chemistry — Inorganic Chemistry

Finding value in rarity: Cerium in MOFs and perovskites Cerium ; Value (mathematics) ; Materials science ; Mathematics ; Metallurgy ; Statistics Metal-Organic Frameworks: Synthesis and Applications ; Magnetic and transport properties of perovskites and related materials ; Catalytic Processes in Materials Science
Authors: Ravindra Kumar Maurya
Source: International Journal of Pharmaceutical Science and Medicine. (article, 2024-03-25)
Field: Chemistry — Analytical Chemistry

RECENT DEVELOPMENTS IN UV-SPECTROSCOPY TECHNIQUES FOR QUANTITATIVE ANALYSIS IN PHARMACEUTICAL DOSAGE FORMS Dosage form ; Pharmaceutical sciences ; Biochemical engineering ; Ultraviolet visible spectroscopy ; Materials science ; Chemistry ; Nanotechnology ; Chromatography ; Engineering ; Pharmacology ; Medicine ; Organic chemistry Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Spectroscopy and Chemometric Analyses
Authors: Eric A. Gabilondo | Shaun O’Donnell | Subhendu Jana | Rachel Broughton | Aylin Koldemir | Mingli Liang | Jack Reichling | Carson Campbell | P. Shiv Halasyamani | Rainer Pöttgen | Jacob L. Jones | Paul A. Maggard
Source: ChemRxiv (preprint, 2024-01-28)
Field: Materials Science — Materials Chemistry

Unveiling Stability Factors in Sn(II)-Containing Oxides: Discovery of a Polar Tin Titanate Perovskite and Photocatalytic Activity for Overall Water Splitting The discovery of multinary Sn(II)-containing oxides has been severely limited by a lack of understanding of the factors leading to their thermodynamic stability, e.g., chemical compositions and structure types, as well as by the absence of productive synthetic routes. The relatively few reported Sn(II)-O-M (M = early transition metal cation) solids frequently decompose at moderate to low temperatures. Herein, a large-scale predictive modeling approach was used to assess the structural factors yielding their enhanced thermodynamic stability. This has resulted in ten predicted new Sn(II)-containing oxides that are proposed to fall within reasonable synthetic limits. Increasing stability was found for structures possessing smaller amounts of Sn(II) with local asymmetric coordination environments allowing expression of its stereoactive lone pair. As a test of these results, synthetic efforts to prepare one of the proposed compounds starting from BaLa4Ti4O15 yielded the predicted noncentrosymmetric layered perovskite SnLa4Ti4O15 (SLTO). The new SLTO crystallizes with hexagonal plate-shaped morphologies in the polar P3c1 space group (No. 158), as confirmed by Rietveld refinements of powder X-ray diffraction data and second harmonic generation activity. Full Sn(II) substitution was confirmed by 119Sn Mössbauer spectroscopy, SEM-EDS, and X-ray photoelectron spectroscopy. UV-vis diffuse reflectance data confirmed that SLTO has a visible-light bandgap of ~2.4 eV and is thus predicted to be promising photocatalyst for solar energy conversion. After loading its surfaces with a Rh/Cr2O3-CoOx dual-cocatalyst, SLTO is the first Sn(II)-containing oxide to show activity for overall water splitting into H2 and O2 with an apparent quantum yield of ~21.7%. Thus, these results highlight the synergistic combination of chemical intuition, predictive modeling, and synthetic design in the synthesis of new Sn(II)-containing oxides for promising optical properties and photocatalytic activities for water splitting. Perovskite (structure) ; Photocatalysis ; Titanate ; Polar ; Tin ; Materials science ; Stability (learning theory) ; Chemical engineering ; Chemistry ; Physics ; Catalysis ; Computer science ; Metallurgy ; Engineering ; Ceramic Layered Double Hydroxides Synthesis and Applications ; Microwave Dielectric Ceramics Synthesis ; Polyoxometalates: Synthesis and Applications
Authors: Abhishek Saxena | R J Anandhi | K. Rashmi | Navdeep Singh | Dinesh Kumar Yadav | Rahman S. Zabibah
Source: E3S Web of Conferences (review, 2024-01-01)
Field: Materials Science — Biomaterials

Biomedical Materials for Sustainable Wound Care: A Review of Environmental Impact and Clinical Efficacy The comparative evaluation offered within the paper aligns with the broader theme of sustainable wound care by means of focusing on the efficacy and environmental concerns of wound dressing technology. The development of advanced biomaterials not most effective for scientific wound control but additionally for environmental sustainability. With the aid of leveraging biocompatible substances and modern technology, such as biodegradable polymers and eco-friendly nanoparticles, researchers goal to create wound care answers that no longer handiest sell green recovery however also limit environmental impact. Via analyzing the benefits, demanding situations, and future directions of hydrogel dressings, electrospun biopolymer nanofibers, and numerous polymeric substances, the study contributes to the discussion on sustainable wound care. It underscores the significance of developing wound care solutions that now not most effective reveal clinical efficacy but also consider their environmental effect. This holistic method resonates with the purpose of exploring the intersection of scientific efficacy and environmental sustainability in the context of biomedical substances for wound care. Environmental impact assessment ; Medicine ; Intensive care medicine ; Political science Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Hydrogels: synthesis, properties, applications
Authors: Tatyana Seredavina | Rashid Zhapakov | Danatbek Murzalinov | Yu. M. Spivak | Nurzhan Ussipov | Т.А. Чепуштанова | Aslan Bolysbay | Kulzira Mamyrbayeva | Yerik Merkibayev | В. А. Мошников | Aliya Altmyshbayeva | Azamat Tulegenov
Source: Processes (article, 2024-11-14)
Field: Materials Science — Materials Chemistry

The Analysis of the ZnO/Por-Si Hierarchical Surface by Studying Fractal Properties with High Accuracy and the Behavior of the EPR Spectra Components in the Ordering of Structure A hierarchical surface that includes objects with different sizes, as a result of creating local fields, initiates a large number of effects. Micropores in the composition of macropores, as well as nanoclusters of the substance, were detected by scanning electron and atomic force microscopies on the surface of ZnO/Por-Si samples. An identical fractal dimension for all levels of the hierarchy was determined for these structures, which is associated with the same response to external excitation. Photoluminescence studies have shown the presence of localized levels in the band gap, with the probability of capturing both electrons and holes, which ensures charge transitions between energy bands. Decomposition of the electron paramagnetic resonance (EPR) signal into components made it possible to determine the manifestations of various types of interaction between paramagnetic particles, including the hyperfine structure of the spectrum. The ordering of the structure of the substance as a result of sequential annealing in the range from 300 to 500 °C was revealed in the EPR spectrum. This fact, as well as photo- and gas sensitivity for all types of samples studied, confirms the prospects of using these structures as sensors. Electron paramagnetic resonance ; Fractal ; Fractal analysis ; Surface (topology) ; Materials science ; Spectral line ; Statistical physics ; Fractal dimension ; Mathematics ; Physics ; Nuclear magnetic resonance ; Geometry ; Mathematical analysis ; Quantum mechanics ZnO doping and properties ; Surface Roughness and Optical Measurements ; Gas Sensing Nanomaterials and Sensors
Authors: Zenji Horita
Source: MATERIALS TRANSACTIONS (article, 2024-09-12)
Field: Materials Science — Materials Chemistry

Best Papers Awarded in 2023 in &lt;i&gt;Materials Transactions&lt;/i&gt; The Japan Institute of Metals and Materials (JIMM) awarded the nine best papers in 2023 presenting cutting edge research.Here, we introduce brief summaries of the awarded papers as current trends in research of Materials Transactions.Among the nine best papers, four were specially selected for young scientists whose ages are 35 or below.The awarded papers cover a wide range of metals and materials such as magnesium-based, aluminum-based and titanium-based alloys including high-entropy alloys, SUS304 stainless steel, Si/solder/Si joints and fine copper powder.In association with all the awarded papers, special issues edited in Materials Transactions are also briefly introduced to show the recent activities of Materials Transactions. Materials science ; Metallurgy ; Engineering physics ; Engineering MXene and MAX Phase Materials ; Machine Learning in Materials Science ; Ga2O3 and related materials
Authors: Dániel Olasz | Viktória Kovács Kis | Ildikó Cora | Miklós Németh | György Sáfrán
Source: Nanomaterials (article, 2024-05-24)
Field: Materials Science — Materials Chemistry

High-Throughput Micro-Combinatorial TEM Phase Mapping of the DC Magnetron Sputtered YxTi1−xOy Thin Layer System High-throughput methods are extremely important in today's materials science, especially in the case of thin film characterization. The micro-combinatorial method enables the deposition and characterization of entire multicomponent thin film systems within a single sample. In this paper, we report the application of this method for the comprehensive TEM characterization of the Y-Ti-O layer system. Variable composition samples (Y<sub>x</sub>Ti<sub>1-x</sub>O<sub>y</sub>) were prepared by dual DC magnetron sputtering, covering the entire (0 ≤ x ≤ 1) concentration range. The structure and morphology of phases formed in both as-deposited and annealed samples at 600, 700, and 800 °C were revealed as a function of Y-Ti composition (x). A comprehensive map showing the appropriate amorphous and crystalline phases, and their occurrence regions of the whole Y-Ti-O layer system, was revealed. Thanks to the applied method, it was shown with ease that at the given experimental conditions, the Y<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub> phase with a pyrochlore structure forms already at 700 °C without the TiO<sub>2</sub> and Y<sub>2</sub>O<sub>3</sub> by-phases, which is remarkably lower than the required temperature for most physical preparation methods, demonstrating the importance and benefits of creating phase maps in materials science and technology. Materials science ; Throughput ; Layer (electronics) ; Thin film ; Thin layer ; Sputter deposition ; Phase (matter) ; Cavity magnetron ; Optoelectronics ; Computer science ; Composite material ; Nanotechnology ; Sputtering ; Chemistry ; Telecommunications Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; Ferroelectric and Piezoelectric Materials
Authors: Lishuang Wang | Nan Li | Xiaoyan Zhang | Ivan Bobrinetskiy | Ivana Gadjanski | Wangyang Fu
Source: Sensors (review, 2024-08-07)
Field: Chemistry — Analytical Chemistry

Sensing with Molecularly Imprinted Membranes on Two-Dimensional Solid-Supported Substrates Molecularly imprinted membranes (MIMs) have been a focal research interest since 1990, representing a breakthrough in the integration of target molecules into membrane structures for cutting-edge sensing applications. This paper traces the developmental history of MIMs, elucidating the diverse methodologies employed in their preparation and characterization on two-dimensional solid-supported substrates. We then explore the principles and diverse applications of MIMs, particularly in the context of emerging technologies encompassing electrochemistry, surface-enhanced Raman scattering (SERS), surface plasmon resonance (SPR), and the quartz crystal microbalance (QCM). Furthermore, we shed light on the unique features of ion-sensitive field-effect transistor (ISFET) biosensors that rely on MIMs, with the notable advancements and challenges of point-of-care biochemical sensors highlighted. By providing a comprehensive overview of the latest innovations and future trajectories, this paper aims to inspire further exploration and progress in the field of MIM-driven sensing technologies. Nanotechnology ; Quartz crystal microbalance ; Context (archaeology) ; ISFET ; Biosensor ; Raman scattering ; Surface plasmon resonance ; Materials science ; Membrane ; Molecular imprinting ; Computer science ; Engineering ; Field-effect transistor ; Raman spectroscopy ; Chemistry ; Transistor ; Physics ; Adsorption ; Electrical engineering ; Optics Analytical chemistry methods development ; Analytical Chemistry and Sensors ; Advanced biosensing and bioanalysis techniques
Authors: Anna Kusior | Olga Waś | Zuzanna Liczberska | Julia Łacic | Piotr Jeleń
Source: Molecules (article, 2024-10-14)
Field: Chemistry — Electrochemistry

Snowflake Iron Oxide Architectures: Synthesis and Electrochemical Applications The synthesis and characterization of iron oxide nanostructures, specifically snowflake architecture, are investigated for their potential applications in electrochemical sensing systems. A Raman spectroscopy analysis reveals phase diversity in the synthesized powders. The pH of the synthesis affects the formation of the hematite (α-Fe<sub>2</sub>O<sub>3</sub>) and goethite (α-FeOOH). Scanning electron microscopy (SEM) images confirm the distinct morphologies of the particles, which are selectively obtained through recrystallization during the elongated reaction time. An electrochemical analysis demonstrates the differing behaviors of the particles, with synthesis pH affecting the electrochemical activity and surface area differently for each shape. Cyclic voltammetry measurements reveal reversible dopamine detection processes, with snowflake iron oxide showing lower detection limits than a mixture of snowflakes and cube-like particles. This research contributes to understanding the relationship between iron oxide nanomaterials' structural, morphological, and electrochemical properties. It offers practical insights into their potential applications in sensor technology, particularly dopamine detection, with implications for biomedical and environmental monitoring. Electrochemistry ; Nanotechnology ; Snowflake ; Materials science ; Chemistry ; Electrode ; Geography Electrochemical Analysis and Applications ; Iron oxide chemistry and applications ; Electrocatalysts for Energy Conversion
Authors: Abubakar M. Hammari | Usman Dadum Hamza | M. Y. Ibrahim | Kabir Garba | Idris Misau Muhammad
Source: Global Journal of Environmental Science and Sustainability (article, 2024-12-18)
Field: Materials Science — Biomaterials

Innovative Application of Cellulose Nano-crystals from Agricultural Waste for Enhanced Pharmaceutical Wastewater Treatment through Artificial Intelligence-Driven Adsorption Modelling The effective treatment of pharmaceutical wastewater poses a significant challenge due to the presence of complex and diverse organic and inorganic contaminants. Traditional treatment methods often fall short in completely removing these pollutants, leading to environmental concerns and potential health risks. In recent years, adsorption has emerged as a promising technique for the removal of pharmaceutical compounds from wastewater due to its efficiency and versatility. This review article comprehensively examines the utilization of cellulose nanocrystals (CNCs) derived from agricultural waste as novel adsorbents for pharmaceutical wastewater treatment, coupled with artificial intelligence (AI) modelling techniques. Cellulose nanocrystals, obtained through the hydrolysis of cellulose-rich agricultural byproducts, present exceptional adsorption properties owing to their high surface area, unique surface chemistry, and biocompatibility. These characteristics make them ideal candidates for capturing pharmaceutical contaminants. It highlights the various methods of CNC extraction, modification, and characterization, underscoring their effectiveness in removing diverse pharmaceutical compounds from wastewater streams. It also provides insights into the potential of combining cellulose nanocrystals (CNCs) and artificial intelligence (AI) modelling for pharmaceutical wastewater treatment. While the findings are promising, further research and real-world validation are needed to substantiate the claims of this approach's revolutionary impact. The combination of CNCs and AI modelling presents a sustainable and efficient solution to address the challenges associated with pharmaceutical wastewater pollution. Finally, it underscores the importance of interdisciplinary collaboration between materials science, environmental engineering, and AI-driven research for achieving effective and environmentally responsible pharmaceutical wastewater treatment solutions. Wastewater ; Adsorption ; Sewage treatment ; Cellulose ; Environmental science ; Biochemical engineering ; Waste management ; Nanotechnology ; Materials science ; Chemistry ; Chemical engineering ; Engineering ; Environmental engineering ; Organic chemistry Advanced Cellulose Research Studies