jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: U. V. Agbogo | Belief Silas Rifore | Chinaecherem Tochukwu Arum | Precious D. Iorver | Jintumol Mathew | Salome A. Tanko
Source: FUDMA Journal of Sciences (article, 2024-03-02)
Field: Materials Science — Materials Chemistry

CARBON QUANTUM DOTS FOR WASTEWATER TREATMENT: PRESENT PROGRESS AND FUTURE PROSPECTS Wastewater has continued to pose environmental pollution as various industrial and domestic processes effluents are released daily. As man’s activities increase daily, the possibility of facing water scarcity is imminent, coupled with the climate impacts of wastewater on aquatic lives, soil microorganisms, and agricultural produce. Therefore, several innovative developments have considered using carbon-based nanomaterials like carbon quantum dots (CQDs) to treat and recycle wastewater before they are discharged. These CQDs, just like activated carbon, possess adsorptive abilities that can remove heavy metals, solid pollutants, and foul odors from wastewater. However, they are more unique and effective than the traditional adsorbents because they display quantum effects, fluorescence, high stability, tough compatibility, water solubility, little toxicity, easy to produce, and affordable. This review discusses the nature of CQDs, their chemistries, adsorption abilities, limitations, and recommendations for future application and innovation for economical uses. Quantum dot ; Carbon quantum dots ; Nanotechnology ; Carbon fibers ; Sewage treatment ; Wastewater ; Environmental science ; Materials science ; Environmental engineering Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Dalal Nasser Binjawhar | Ola A. Abu Ali | Arwa Sultan Alqahtani | Eman Fayad | Ahmed M. Abo‐Bakr | Antonous. M. Mekhael | Fayza M. Sadek
Source: ACS Omega (article, 2024-04-10)
Field: Chemistry — Organic Chemistry

Powerful Approach for New Drugs as Antibacterial Agents via Molecular Docking and In Vitro Studies of Some New Cyclic Imides and Quinazoline-2,5-diones We generated novel elven 1,2,3,6-tetrahydrophthalimides and tetrahydroquinazoline derivatives from 1,2,3,6-tetrahydrophthalic anhydride (<b>1</b>) in response to our interest in using the anhydrides to produce heterocyclic nitrogen compounds. The elemental and spectral analyses of the produced compounds validated the recommended configurations and <b>MOE 2014.09</b> (Molecular Operating Environment) computations were used to perform their in silico analysis. The synthesized compounds have been analyzed and put through various experiments, including in vitro and in silico methods to assess their biological activity against <i>Escherichia coli</i> Penicillin-Binding Protein 3 (<b>PBP3</b>) and <i>Staphylococcus aureus</i> Penicillin-Binding Protein 2 (<b>PBP2</b>), among these compounds showing promising data as antibacterial drugs. In silico ; Quinazoline ; Penicillin binding proteins ; In vitro ; Combinatorial chemistry ; Docking (animal) ; Chemistry ; Antibacterial activity ; Escherichia coli ; Staphylococcus aureus ; Molecular model ; Biochemistry ; Stereochemistry ; Biology ; Bacteria ; Gene Quinazolinone synthesis and applications ; Cancer therapeutics and mechanisms ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Irina N. Vikhareva | P. Kruchinina | Dragan Manojlović
Source: Polymers (article, 2024-11-29)
Field: Materials Science — Polymers and Plastics

The Effect of Dicarboxylic Acid Structure on the Plasticizing Ability of Its Ester Polyvinyl chloride (PVC) belongs to the most widely used group of thermoplastics. Most of the market for PVC products belongs to plasticized compositions. Plasticizers are the most demanded additives in the polymer industry. Environmental problems and the identified toxicity of the plasticizer di(2-ethylhexyl) phthalate (DEHP) stimulate the restriction of its use and contribute to the development of alternative plasticizers. As a possible replacement for phthalates, esters of dicarboxylic acids are known to provide reduced toxicity and high frost resistance to the resulting compositions. In this regard, esters of dicarboxylic acids and ethoxylated alcohols were obtained and their compatibility with polyvinyl chloride was investigated. The plasticizing effect of the esters obtained was evaluated. The thermomechanical characteristics of PVC compositions containing the developed plasticizers were studied, the glass transition temperature was determined, and the areas of the glassy and highly elastic state of the plastics were identified. It was shown that the chemical structure of dicarboxylate used as a plasticizer determines the important technological and operational characteristics of the PVC plastics obtained. Dibutoxyethyl sebacate (DBES) has the best plasticizing effect among the synthesized esters. The expansion of the highly elastic state area for PVC samples containing this ester exceeded the industrial plasticizers DEHP and di(2-ethylhexyl) adipate (DOA). The indicators of the critical temperature of dissolution of PVC in the esters under study suggest ensuring their low migration from PVC plastics. Plasticizer ; Phthalate ; Adipate ; Polyvinyl chloride ; Materials science ; Glass transition ; Polymer ; Phthalic acid ; Organic chemistry ; Dissolution ; Chlorinated polyvinyl chloride ; Chemistry ; Polymer chemistry Polymer Science and PVC ; biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization
Authors: Shuxian Qiu | Wei Lü | Zhuoying Zeng | Xunxin Su | Yilan Lai | Xiaojun Liu | Xingyuan Gao | Sibudjing Kawi
Source: ChemCatChem (article, 2024-09-24)
Field: Materials Science — Materials Chemistry

Zeolite‐Based Materials for Catalytic Oxidation of Volatile Organic Compounds Abstract Owing to the structural stability, modifiable acidity, and abundant pores/channels, zeolite‐based materials can act as catalysts or supports for effective conversion of volatile organic compounds (VOCs). In this review, a series of VOC oxidation processes catalyzed by zeolite‐based materials will be introduced, which include thermal oxidation, photocatalytic degradation, plasma‐driven removal, catalytic ozonation, microwave‐assisted degradation, and hybrid systems, where the specific roles, modification strategies, and structure–performance relationships of zeolites are discussed in depth. The following topics will also be covered, including the catalytic mechanisms of VOC oxidation, types of zeolite‐based materials in VOC catalytic oxidation, operation parameters in the processes, and reactor designs for efficiency optimization and cost control. Catalysis ; Zeolite ; Chemistry ; Organic chemistry ; Heterogeneous catalysis ; Catalytic oxidation ; Organic synthesis ; Chemical engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Mesoporous Materials and Catalysis
Authors: Guangning Yu | Qi‐wen Ma | Haiyang Chang | Rongrong Zheng | Cheng Wang | Liying Guo
Source: International Journal of Optics (article, 2024-03-01)
Field: Materials Science — Polymers and Plastics

Advancements in Synthesis Strategies and Optoelectronic Applications of Bio-Based Photosensitive Polyimides With the rapid development of information, energy, and materials industries in China, the demand for high-performance polymers is gradually increasing. Photosensitive polyimide (PSPI) has emerged as an ideal choice for high-performance optoelectronic materials due to its outstanding thermal stability, mechanical strength, and low dielectric constant. In particular, bio-based photosensitive polyimide prepared from bio-based chemicals, as a green polymer material, not only reflects the advantages of environmental protection and resource efficiency but also contributes to carbon neutrality. However, how to improve the photolithography efficiency while maintaining the thermodynamic performance and environmental friendliness and how to balance the pros and cons of low-molecular-weight matrixes are still challenges in the research. This review systematically summarizes the synthesis and performance characteristics of photosensitive polyimides, bio-based polyimide, and bio-based photosensitive polyimides and further explores the future application prospects of bio-based polyimides in the field of high-performance optoelectronic materials. Polyimide ; Materials science ; Dielectric ; Polymer ; Nanotechnology ; Thermal stability ; Photolithography ; Optoelectronics ; Composite material ; Chemical engineering Synthesis and properties of polymers ; Silicone and Siloxane Chemistry ; Dielectric materials and actuators
Authors: Brenna Kettlewell | Daniel Boyd
Source: Materials (article, 2024-03-19)
Field: Materials Science — Ceramics and Composites

State of the Art Review for Titanium Fluorine Glasses and Glass Ceramics Titanium (Ti) and fluorine (F) have the potential to provide a variety of desirable physical, chemical, mechanical, and biological properties applicable to a broad range of indications. Consequently, Ti- and F-containing glasses and glass ceramics are currently under investigation for use in nuclear, optical, electrochemical, dental, and industrial fields. Accordingly, significant interest exists with respect to understanding the individual and interaction effects that these elements have on material structure and properties to support the accelerated design, development, and deployment of these materials. This review aims to serve as a foundational reference across multiple disciplines, highlighting the fundamental properties and versatility of Ti- and F-containing glasses and glass ceramics. By consolidating our current knowledge of these materials, this broad overview will identify areas in which we can further our understanding to support the a priori prediction and effective design of these systems. Finally, this paper will introduce the potential to improve material design by integrating experimentation, modelling, and computational approaches in a manner commensurate with the principles of the Materials Genome Initiative. Materials science ; Titanium ; Ceramic ; Variety (cybernetics) ; Nanotechnology ; Glass-ceramic ; Material Design ; Computer science ; Metallurgy ; Composite material Glass properties and applications ; Luminescence Properties of Advanced Materials ; Nuclear materials and radiation effects
Authors: S.Z. Zainabidinov
Source: New Materials Compounds and Applications (article, 2024-12-10)
Field: Materials Science — Polymers and Plastics

X-RAY DIFFRACTION ANALYSIS, OPTICAL CHARACTERISTICS AND ELECTRO-PHYSICAL PROPERTIES OF THE N-ZnO/P-NiO STRUCTURE GROWN BY THE SPRAY PYROLYSIS METHOD This paper presents X-ray diffraction studies, optical and electrophysical properties of n-ZnO/p-NiO structures. The analysis showed that the ZnO film surfaces exhibit a hexagonal crystal structure, characterized by lattice parameters a = b = 0.3265 nm and c = 0.5212 nm. The deposited NiO films belong to the spatial group Fm3m with lattice parameters of 0.4178 nm. It has been found that the sizes of the subcrystallites of the NiO films were 22.3 nm, 29.3 nm and 16.9 nm, respectively. The grown ZnO and NiO films have a high transmittance coefficient from 74% to 92% and from 56% to 68% in the visible and near-infrared regions of the spectrum, respectively. The optical bandgaps were calculated as 3.27 eV for ZnO, 3.81 eV for NiO and 3.26 eV for the combined ZnO/NiO structure. The volt-ampere characteristics and capacitance-voltage analysis indicate that the n-ZnO/p-NiO structure forms regions with high specific resistances at the heterojunction, with potential for applications in LEDs, solar cells and sensors due to its favorable optical and electrical properties. Non-blocking I/O ; Materials science ; Heterojunction ; Diffraction ; Lattice constant ; Crystal structure ; Transmittance ; Optoelectronics ; Analytical Chemistry (journal) ; Optics ; Crystallography ; Chemistry Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors
Authors: Hyunjun Park | Kyunghwan Chai | Eugene Park | Woochang Kim | Gayoung Kim | Joohyung Park | Wonseok Lee | Jinsung Park
Source: Biosensors (article, 2024-11-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of Paper-Based Alveolar-Mimicking SERS Sensor for High-Sensitivity Detection of Antifungal Agent Crystal violet (CV) is a disinfectant and antifungal agent used in aquaculture that plays a vital role in treating aquatic diseases and sterilizing water. However, its potential for strong toxicity, including carcinogenicity and mutagenicity, upon accumulation in the body raises concerns regarding its safe use. Therefore, there is a growing need for the quantitative detection of CV in its early application stages to ensure human safety. Recently, Raman spectroscopy-based surface-enhanced Raman scattering (SERS) detection research has been actively conducted; consequently, an alveolar-mimicking SERS paper (AMSP) inspired by the structure of the human lungs was developed. The AMSP was optimized through various factors, including paper type, reducing agent, reducing agent concentration, and reaction time. This optimization enhanced the surface area of interaction with the target substances and promoted hotspot formation, resulting in enhanced SERS performance. The substrate exhibited exceptional uniformity, reproducibility, and reliability. CV was successfully detected at a concentration of 1 nM in laboratory settings. Furthermore, the AMSP detected CV at 1 nM in real-world environmental samples, including fish farm water and human serum, confirming its potential as a practical detection and monitoring platform for CV in real-world samples. Disinfectant ; Antifungal ; Reproducibility ; Crystal violet ; Nanotechnology ; Surface-enhanced Raman spectroscopy ; Raman spectroscopy ; Chemistry ; Raman scattering ; Materials science ; Biomedical engineering ; Environmental chemistry ; Chromatography ; Biology ; Microbiology ; Medicine ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Shubhani Paliwal | Wei Li | Pingwei Liu | Ananth Govind Rajan
Source: JACS Au (article, 2024-05-31)
Field: Materials Science — Materials Chemistry

Generalized Model for Inhibitor-Modulated 2D Polymer Growth to Understand the Controlled Synthesis of Covalent Organic Frameworks Two-dimensional (2D) polymers, also known as 2D covalent organic frameworks (COFs), are increasingly finding use in applications such as membrane separations, catalysis, and energy conversion. Current research is focused on the development of new synthesis routes for COFs and obtaining a mechanistic understanding of the growth process to control it in a better manner. In this regard, synthesis methods such as reversible polycondensation termination use monofunctional inhibitor species to achieve a controlled growth rate for COFs. However, so far, the role of the inhibitors in modulating the kinetics of COF growth is inadequately understood. In this work, inspired by the Mayo-Lewis framework, we develop a generalized kinetic model to describe the synthesis of a 2D COF monolayer. Our model involves six parameters corresponding to the rate constants of attachment and detachment of monomer and inhibitor species, as well as enhancement factors that quantify the effect of the local coordination environment of the attaching/detaching species on the reaction kinetics. We measure the inhibitor concentration-dependent growth kinetics of the COF experimentally and fit our model to experimental yield data, with the same parameters working across multiple inhibitor concentrations. As the growth process is inherently stochastic, we use this knowledge to develop a comprehensive kinetic Monte Carlo (KMC) simulation of 2D COF synthesis, demonstrating that scaled rate constants are required in the inherently <i>local</i> KMC simulations rather than those obtained from the <i>global</i> kinetic model. The KMC simulations point to an inverse flake size-inhibitor concentration relationship, in agreement with experiments, indicating that flake sizes could be precisely regulated by changing the inhibitor concentrations. Overall, our work promises to improve the understanding of 2D COF synthesis and will help in controlling the growth process to obtain the desired flake size distribution and product morphology. Covalent bond ; Polymer ; Chemistry ; Materials science ; Nanotechnology ; Combinatorial chemistry ; Computer science ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Kirill Yu. Monakhov
Source: Natural Sciences (article, 2024-01-04)
Field: Materials Science — Materials Chemistry

Commentary on the role of polyoxometalates in nature cybernetic loop Abstract The interplay between extraterrestrial, atmospheric, aqueous, interfacial, and hydrothermal processes is crucial for Earth's prebiotic chemistry. Volcanic terrains contain polyoxometalates (POMs). Some polyoxocuprates were identified as building blocks of fumarole minerals produced from high‐temperature gases. The existence of polyoxovanadate anions in acidified reducing volcanic aquifers cannot be excluded. At present, it can only be speculated whether life arose around natural POM deposits and/or around their aqueous phase chemistry through acid‐base and/or redox reactions. This Commentary spans different fields of sciences in nature cybernetic loop to provide impetus to explore gas‐phase chemical reactions of multiply charged POM ions, catalysis by POM‐containing mineral phases, the behavior of POMs under plasma‐initiated ultraviolet photolysis, interactions of POMs with microorganisms, bioorthogonal chemistry of POMs, and engineering POM‐based bionic functions inspired by living organisms. Aqueous solution ; Fumarole ; Chemistry ; Astrobiology ; Abiogenesis ; Earth (classical element) ; Environmental chemistry ; Hydrothermal circulation ; Nanotechnology ; Chemical engineering ; Organic chemistry ; Materials science ; Engineering ; Physics Polyoxometalates: Synthesis and Applications ; Origins and Evolution of Life ; Amino Acid Enzymes and Metabolism
Authors: Yuxiang Cai | Roel Michiels | Federica De Luca | Erik C. Neyts | Xin Tu | Annemie Bogaerts | Nick Gerrits
Source: The Journal of Physical Chemistry C (article, 2024-05-17)
Field: Materials Science — Materials Chemistry

Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO <sub>2</sub> Hydrogenation Density functional theory is widely used to gain insights into molecule-metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the self-interaction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO<sub>2</sub> hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule-metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule-metal surface reaction networks. Molecule ; Metal ; Surface (topology) ; Chemistry ; Materials science ; Computational chemistry ; Mathematics ; Organic chemistry ; Geometry Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; CO2 Reduction Techniques and Catalysts
Authors: Mikhail V. Polynski | Yulia S. Vlasova | Yaroslav V. Solovev | Sergey M. Kozlov | Valentine P. Ananikov
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Computational analysis of R–X oxidative addition to Pd nanoparticles Oxidative addition (OA) is a necessary step in mechanisms of widely used synthetic methodologies such as the Heck reaction, cross-coupling reactions, and the Buchwald-Hartwig amination. This study pioneers the exploration of OA of aryl halide to palladium nanoparticles (NPs), a process previously unaddressed in contrast to the activity of well-studied Pd(0) complexes. Employing DFT modeling and semi-empirical metadynamics simulations, the oxidative addition of phenyl bromide to Pd nanoparticles was investigated in detail. Energy profiles of oxidative addition to Pd NPs were analyzed and compared to those involving Pd(0) complexes forming under both ligand-stabilized (phosphines) and ligandless (amine base) conditions. Metadynamics simulations highlighted the edges of the (1 1 1) facets of Pd NPs as the key element of oxidative addition activity. We demonstrate that OA to Pd NPs is not only kinetically facile at ambient temperatures but also thermodynamically favorable. This finding accentuates the necessity of incorporating OA to Pd NPs in future investigations, thus providing a more realistic view of the involved catalytic mechanisms. These results enhance the understanding of aryl halide (cross-)coupling reactions, reinforcing the concept of a catalytic "cocktail". This concept posits dynamic interconversions between diverse active and inactive centers, collectively affecting the outcome of the reaction. High activity of Pd NPs in direct C-X activation paves the way for novel approaches in catalysis, potentially enhancing the field and offering new catalytic pathways to consider. Metadynamics ; Chemistry ; Catalysis ; Oxidative addition ; Palladium ; Aryl ; Combinatorial chemistry ; Ligand (biochemistry) ; Nanoparticle ; Amination ; Oxidative phosphorylation ; Aryl halide ; Nanotechnology ; Computational chemistry ; Organic chemistry ; Materials science ; Molecular dynamics Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Nanomaterials for catalytic reactions