jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nadia Khan | Zahra A. Tabsi | Baiyu Zhang | Yuming Zhao
Source: Journal of Coating Science and Technology (article, 2024-12-11)
Field: Materials Science — Materials Chemistry

Recent Advancements in Graphene Derivative-Based Nanocomposites: Innovations in Coating and Sensing Technologies Graphene derivative-based nanocomposites have emerged as innovative solutions to address challenges in corrosion, marine biofouling, and environmental contamination. This review highlights recent advancements in three key areas: (1) dual-barrier and self-healing anti-corrosion materials, (2) eco-friendly anti-biofouling coatings, and (3) high-efficiency electrocatalytic films for electrochemical sensing. We emphasize the critical roles of graphene (Gr) sheets, graphene oxide (GO), and reduced graphene oxide (rGO) in enhancing nanocomposite performance through novel modifications with inorganic materials, organic polymers, and biomolecules. Key insights into advanced modification techniques and their impact on functionality and durability are presented. The review also explores graphene-enabled electrochemical sensors that showed high sensitivity to phenolic compounds in water. Mechanisms accounting for the improved performance of these materials are discussed, along with associated challenges such as scalability, cost-effectiveness, and stability. Future directions are suggested, focusing on sustainable, intelligent coatings and thin-film devices for environmental applications. This work aims to guide researchers, industry professionals, and policymakers in leveraging graphene-based technologies to tackle global issues in corrosion prevention, marine ecology, and environmental monitoring. Graphene ; Biofouling ; Nanotechnology ; Materials science ; Nanocomposite ; Oxide ; Coating ; Corrosion ; Composite material ; Metallurgy ; Chemistry Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials ; Graphene and Nanomaterials Applications
Authors: DINGETEGNA GODANA BOYNITO | Abi M. Taddesse | Neelaiah Babu G.
Source: Research Square (preprint, 2024-12-12)
Field: Chemistry — Inorganic Chemistry

Highly efficient cerium metal organic frameworks (Ce-UiO-66) and its inorganic hybrids nanocomposite as novel heterogenous catalyst for Knoevenagel condensation reaction Knoevenagel condensation ; Catalysis ; Malononitrile ; Cerium ; Metal-organic framework ; Hybrid material ; Yield (engineering) ; Heterogeneous catalysis ; Nitroaldol reaction ; Condensation reaction ; Chemistry ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Multicomponent Synthesis of Heterocycles ; Advanced Nanomaterials in Catalysis
Authors: Mary Kathleen Caucci | Jacob T. Sivak | Saeed S. I. Almishal | Christina M. Rost | Ismaïla Dabo | Jon‐Paul Maria | Susan B. Sinnott
Source: arXiv (Cornell University) (preprint, 2024-09-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Performance of Exchange-Correlation Approximations to Density-Functional Theory for Rare-earth Oxides Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological applications such as catalysis, ionic conduction, and sensing. The ability to predict these properties at moderate computational cost is essential to guiding materials discovery and optimizing materials performance. Although density-functional theory (DFT) is the favored approach for predicting electronic and atomic structures, its accuracy is limited in describing strong electron correlation and localization inherent to REOs. The newly developed strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximations (meta-GGAs) promise improved accuracy in modeling these strongly correlated systems. We assess the performance of these meta-GGAs on binary REOs by comparing the numerical accuracy of thirteen exchange-correlation approximations in predicting structural, magnetic, and electronic properties. Hubbard U corrections for self-interaction errors and spin-orbit coupling are systematically considered. Our comprehensive assessment offers insights into the physical properties and functional performance of REOs predicted by first-principles and provides valuable guidance for selecting optimal DFT functionals for exploring these materials. Density functional theory ; Rare earth ; Correlation ; Earth (classical element) ; Statistical physics ; Physics ; Mathematics ; Chemistry ; Quantum mechanics ; Mineralogy ; Mathematical physics ; Geometry Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Nuclear materials and radiation effects
Authors: Vitor Hugo Uzeloto Fernandes Mingroni | Bruno Henrique de Santana Gois | Pedro Leonardo da Silva | André Antunes da Silva | Jéssica Mantelato Bomfim Corrêa | Vilson Silva do Nascimento | Beatriz Marques Carvalho | Vagner dos Santos | Lucas Kaique Martins Roncaselli | Gabriel da Cruz Dias | Deuber Lincon da Silva Agostini
Source: Journal of Engineering Research (article, 2024-07-01)
Field: Materials Science — Biomaterials

Electrospinning: the challenges in developing nanometer-scale fibers and their applications in materials engineering Electrospinning is a material processing technique used to produce nanofibers through the application of an electric field and has an interesting history full of developments over time.From its first applications to the most recent advances, electrospinning has been the subject of intense research and study.Over the years, interest in the technique has grown considerably, reflected in the significant increase in the number of scientific publications on the subject.This exponential growth in the volume of research demonstrates the importance and relevance of this technique in science and industry.There is a wide range of options regarding materials that can be electrospun, such as polymers, metals and ceramics, which are just a few examples of the materials that can be transformed into nanofibers through this process.Such diversity offers several possibilities for different applications, through the prior study and adjustment of electrospinning operational parameters that play a fundamental role in determining the characteristics of the nanofibers produced.Factors such as voltage, flow rate and distance between needle and collector can be regulated to control nanofiber properties such as diameter, morphology and distribution.The applications of the produced nanofibers cover a variety of fields.In medicine, tissue engineering, electronic devices, nanofibers serve as a framework for the new design and improvement of many technologies, such as air and water filtration, flexible electronics, piezoelectric and gas detection sensors, photovoltaic devices, materials composites for adsorption, among other fields. Electrospinning ; Nanometre ; Materials science ; Nanotechnology ; Scale (ratio) ; Composite material ; Polymer ; Physics Electrospun Nanofibers in Biomedical Applications
Authors: Sung Soo Park | Sang-Wook Park | Saeyoung Oh | Hyuk-Min Kwon | Hayoon Lee | Kiho Lee | Chun Yoon | Jongwook Park
Source: Photonics (article, 2024-10-21)
Field: Chemistry — Spectroscopy

New Yellow Azo Pyridone Derivatives with Enhanced Thermal Stability for Color Filters in Image Sensors Two new yellow azo pyridone derivatives, (E)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-5-(p-tolyldiazenyl)-1,2-dihydropyridine-3-carbonitrile (APY-M) and 5,5′-((1E,1′E)-(methylenebis(4,1-phenylene))bis(diazene-2,1-diyl))bis(6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile) (APY-D), were designed and synthesized as yellow colorants for image sensors. The properties of these new compounds were evaluated in both solution and color filter film forms, focusing on their optical and thermal characteristics. The molar extinction coefficient values of APY-M and APY-D in solution were found to be 2.7 × 105 and 3.0 × 105 L/mol·cm, respectively. The transmittance of the newly synthesized compounds met commercial requirements, showing values below 0.21% at 435 nm and above 97.1% at 530 nm. APY-D exhibited a molar extinction coefficient value in solution that was 1.15 times higher than that of the commercially used yellow colorant Disperse Yellow 241. Both newly synthesized compounds satisfied the decomposition temperature requirement of over 230 °C, which is essential for the color filter manufacturing process in image sensors. In particular, APY-D, with its dimeric structure and increased molecular weight, demonstrated enhanced thermal stability, with a 50 °C increase in decomposition temperature compared to Disperse Yellow 241. Color filter films for image sensors were fabricated using the new compounds, and their thermal resistance was evaluated. APY-D maintained its transmittance due to the enhanced thermal stability provided by its dimer structure and increased molecular weight. Consequently, APY-D is anticipated to be a promising candidate for use as a yellow colorant in image sensors, owing to its excellent optical and thermal properties. Thermal stability ; 2-Pyridone ; Materials science ; Thermal ; Photochromism ; Optics ; Optoelectronics ; Photochemistry ; Chemistry ; Nanotechnology ; Physics ; Organic chemistry ; Thermodynamics Molecular Sensors and Ion Detection ; Photochromic and Fluorescence Chemistry ; Nonlinear Optical Materials Research
Authors: Yang Yang | Xianhui Li | Cheng Xiang
Source: Materials Today Nano (article, 2024-10-10)
Field: Materials Science — Materials Chemistry

2D isoporous materials: From precursor molecular structures to post-processing methods The emerging of two-dimensional (2D) isoporous materials forwarded the applications of membrane materials in cutting-edge fields such as refined separation, atom uptake and single-molecule detection. The key to the design of these materials lies in the precise tailoring of the pore structures. This review presents the state-of-the-art advancements of 2D isoporous materials, highlights the construction of isoporous structures in 2D materials through the bottom-up and top-down synthesis strategies, and reviews various fabrication routes. It comprehensively summarizes the impact of interface selection, precursor design and post-processing on pore formation, pore geometry and edge structures. The feasibility of the material scale-up, current challenges and future development prospects are outlined. Nanotechnology ; Chemistry ; Computer science ; Materials science Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Matteo Zanda
Source: Synfacts (article, 2024-06-14)
Field: Chemistry — Organic Chemistry

SYNFORM ISSUE 2024/07 tion of mesoCyclopropaneFused Cyclohexene1,4 diones by a Formal C(sp 2 )-H Alkylation" (Synlett 2023, 34, 863-867), are featured in an interview that pro vides background information on their awardwinning research, as well as current research activities ongoing in the group.The SYNTHESIS Best Paper Award 2023 Chemistry ; Earth science ; Geochemistry ; Geology Cyclopropane Reaction Mechanisms ; Chemical Reactions and Isotopes ; Oxidative Organic Chemistry Reactions
Authors: N. A. Andreeva | Vitaly V. Chaban
Source: arXiv (Cornell University) (preprint, 2024-11-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Self-Healing in Dielectric Capacitors: a Universal Method to Computationally Rate Newly Introduced Energy Storage Designs Metal-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns - micro-discharges - routinely occur in capacitors due to the inevitable presence of localized structure defects. The application of polymeric dielectric materials featuring flexible structures helps obtain more uniform insulating layers. At the modern technological level, it is impossible to completely avoid micro-discharges upon device exploitation. Every micro-discharge results in the formation of a soot channel, which is empirically known to exhibit semiconductor behavior. Because of its capability to conduct electricity, the emerged soot channels harm the subsequent capacitor performance and decrease the amount of stored energy. The accumulation of the soot throughout a dielectric capacitor ultimately results in irreversible overall failure. In the context of the dielectric breakdown, self-healing designates a range of chemical processes, which spontaneously rearrange the atoms in the soot channels to partially return their insulative function. We developed a universal method capable of rating new capacitor designs including electrode and polymer material and their proportions. We found the best-performing designs produce abundant volatile by-products after micro-discharge, whereas the soot samples exhibit lower electronic conductivities. We proved the capability of the theoretical method to rate the empirical performance of the known capacitors. The method relies on various electronic-structure simulations and potential landscape explorations. The reported advance opens an impressive avenue to computationally probe thousands of hypothetical capacitor designs. Capacitor ; Dielectric ; Energy storage ; Materials science ; Electronic engineering ; Computer science ; Electrical engineering ; Engineering ; Physics ; Optoelectronics ; Voltage ; Quantum mechanics Supercapacitor Materials and Fabrication ; Advanced Memory and Neural Computing ; Electrocatalysts for Energy Conversion
Authors: Seong‐Hoon Jang | Randy Jalem | Yoshitaka Tateyama
Source: arXiv (Cornell University) (preprint, 2024-04-02)
Field: Materials Science — Materials Chemistry

Predicting room-temperature conductivity of Na-ion super ionic conductors with the minimal number of easily-accessible descriptors Given the vast compositional possibilities Na$_nM_mM_{m'}$Si$_{3-p-a}$P$_p$As$_a$O$_{12}$, Na-ion superionic conductors (NASICON) are attractive but complicate for designing materials with enhanced room-temperature Na-ion conductivity $σ_{\rm Na,300K}$. We propose an explicit regression model for $σ_{\rm Na,300K}$ with easily-accessible descriptors, by exploiting density functional theory molecular dynamics (DFT-MD). Initially, we demonstrate that two primary descriptors, the bottleneck width along Na-ion diffusion paths $d_1$ and the average Na-Na distance $\langle d_{\rm Na-Na} \rangle$, modulate room-temperature Na-ion self-diffusion coefficient $D_{\rm Na,300K}$. Then, we introduce two secondary easily-accessible descriptors: Na-ion content n, which influences $d_1$, $\langle d_{\rm Na-Na} \rangle$, and Na-ion density $ρ_{\rm Na}$; and the average ionic radius $\langle r_M \rangle$ of metal ions, which impacts $d_1$ and $\langle d_{\rm Na-Na} \rangle$. These secondary descriptors enable the development of a regression model for $σ_{\rm Na,300K}$ with $n$ and $\langle r_M \rangle$ only. Subsequently, this model identifies a promising yet unexplored stable composition, Na$_{2.75}$Zr$_{1.75}$Nb$_{0.25}$Si$_2$PO$_{12}$, which, upon DFT-MD calculations, indeed exhibits $σ_{\rm Na,300K} &gt; 10^{^3}$ S$\cdot$cm$^{-1}$. Furthermore, the adjusted version effectively fits $140$ experimental values with $R^2=0.718$. Electrical conductor ; Ion ; Ionic conductivity ; Conductivity ; Ionic bonding ; Materials science ; Chemical physics ; Chemistry ; Composite material ; Physical chemistry ; Electrolyte ; Organic chemistry ; Electrode Machine Learning in Materials Science ; Ionic liquids properties and applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Djamel Bezzerga | N. Chelil | M. Sahnoun | Sergey Gusarov | Gap Soo Chang | Mosayeb Naseri
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

A new highly stable multifunctional two-dimensional Si<sub>2</sub>BN monolayer quantum material with a direct bandgap predicted by density functional theory In this work, we present a novel two-dimensional (2D) Si<sub>2</sub>BN structure (2D δ-Si<sub>2</sub>BN) predicted using density functional theory (DFT). The proposed structure exhibits a unique double quasi-planar layer interconnected by covalent bonds, demonstrating lower energy compared to the previously reported planar Si<sub>2</sub>BN nanosheet. Our calculations, conducted at the HSE06 level of theory, reveal its semiconductor nature with a direct band gap of 1.24 eV at the gamma point. The 2D material exhibits exceptional light absorption in the visible region, prompting an exploration of its potential in photovoltaic applications. Remarkably, our findings indicate a maximum theoretical efficiency of 27.6%, underscoring its promise for renewable energy technologies. Furthermore, employing modern polarization theory, we unveil the ferroelectric properties of the Si<sub>2</sub>BN monolayer. Notably, a large out-of-plane polarization is observed. It was found that the unstrained 2D δ-Si<sub>2</sub>BN monolayer demonstrates an impressive out-of-plane spontaneous electric polarization of 28.98 × 10<sup>-10</sup> C m<sup>-1</sup>, a value six times greater than previously referenced Janus materials. This remarkable enhancement in ferroelectric capabilities positions the Si<sub>2</sub>BN monolayer as a promising candidate for applications in next generation novel information storage, nano-electronic, and optoelectronic devices. These findings not only contribute to the understanding of the structural and electronic properties of the 2D δ-Si<sub>2</sub>BN monolayer but also highlight its potential for various technological applications, marking a significant advancement in the field of nanomaterials. Density functional theory ; Band gap ; Planar ; Work (physics) ; Materials science ; Quantum ; Physics ; Nanotechnology ; Chemical physics ; Optoelectronics ; Quantum mechanics ; Computer science Graphene research and applications ; 2D Materials and Applications ; Boron and Carbon Nanomaterials Research
Authors: Dr TejeswaraRao Voonna
Source: EPH - International Journal of Applied Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

QUANTUM DOTS IN ENVIRONMENTAL CHEMISTRY: EMERGING APPLICATIONS FOR SENSING, REMEDIATION, AND SUSTAINABILITY Environmental chemistry has seen a transformation thanks to quantum dots (QDs) because of their nanoscale dimension and adjustable fluorescent properties and their active surface chemistry. The combination of carbon and graphene quantum dots deliver photostable performance and low toxicity characteristics which enable their application in sensing pollutants and catalytic degradation systems and green energy devices. Scientists have proven recent breakthroughs in using heavy metal detection along with organic pollutant identification and pH and oxidative stress indicator analysis through fluorescence quenching and Förster resonance energy transfer mechanisms. The remediation field heavily benefits from QD applications because these nanoparticles excel at dye and endocrine disruptor photocatalysis and membrane systems for wastewater purification using adsorption and catalysis. Bio-derived and microwave-assisted and solvent-free synthesis approaches produce sustainable QD production methods while simultaneously improving QD tolerance to biological systems. The applications of QDs extend to renewable energy through their utilization in solar cell technologies and waste elimination systems. The continued use of quantum dots faces important obstacles because of their potential toxicity and environmental stability issues alongside the absence of specific regulatory systems. The complete sustainable utilization of QD technology requires both IoT and AI integration for real-time environmental tracking and multi-disciplinary collaborations and environmentally friendly policy development. The review integrates new findings about future deployment routes for QDs while explaining their potential environmental-scale sustainable implementation. Quantum dot ; Sustainability ; Renewable energy ; Environmental pollution ; Environmentally friendly ; Environmental remediation Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Advanced Photocatalysis Techniques
Authors: Vipin Tyagi | Gurvinder Singh | Vivek Kumar | Chandan Bhogendra Jha | Gaurav Pant | Rajesh Kumar
Source: Indian Journal of Pharmaceutical Sciences (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Application of Metal-Organic Frameworks in Drug Delivery Metal-organic frameworks are highly porous crystalline materials that enable molecular structural control. They were first described by Hoskins and Robson in 1989. In order to create metal-organic frameworks, coordinate bonds are used to link organic ligands with metal ions or clusters into two- or three-dimensional networks. Traditional synthesis, non-solvothermal, solvothermal, microwave synthesis, and sonochemical synthesis are the most commonly used techniques for the preparation of metal-organic frameworks. Nano-metal-organic frameworks, or nanoscale metal-organic frameworks, can be fabricated by carriers for biotherapeutics owing to their capability of undergoing size customisation. The metal ion catalytic activity and organic functional group properties of nano-metal-organic frameworks provide an excellent therapeutic technique. Nano-metal-organic frameworks have been studied a lot as drug delivery vehicles because they have a very large surface area, are very porous, and are easy to change chemically. They have been used to deliver a variety of therapeutic agents including anticancer drugs, antimicrobial agents, metabolic labelling molecules, anti-glaucoma drugs, and hormones. Recent research has demonstrated the use of metal-organic frameworks for better cellular intake, controlled drug release, and drug targeting. Drugs are frequently incorporated within metal-organic frameworks either through in situ encapsulation or post-synthetic adjustment. New opportunities for multifunctional drug delivery systems may be made possible by such a multimodal treatment system. However, there is a need to address a major challenge of toxicity linked with the biomedical use of metal-organic frameworks which can be attributed to the metal ion leaching. Considering that, the development of metal-organic frameworks-based safe, versatile, and efficient drug delivery system is a promising research area which is yet to be explored fully. Metal-organic framework ; Drug delivery ; Drug ; Nanotechnology ; Computer science ; Chemistry ; Data science ; Business ; Pharmacology ; Medicine ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography