jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Evan Millam | Christos Deligkaris | Edmir O. Wade
Source: Royal Society Open Science (article, 2024-09-01)
Field: Chemistry — Organic Chemistry

5-(Pyridin-3-yl)-3,4-dihydro-2 <i>H</i> -furan-1-ium (NNKFI): a computational study of its physico-chemical properties Recent work on the diazonium ion metabolite of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNKDI) suggests that 5-(pyridin-3-yl)-3,4-dihydro-2<i>H</i>-furan-1-ium (NNKFI) may form from NNKDI via an intramolecular reaction. NNKDI is an important carcinogen whose role as an alkylating agent has received significant attention. While there is some experimental evidence supporting NNKFI's production <i>in vitro</i>, it has not yet been directly observed. Little is known about NNKFI's structure and reactivity. We report the first <i>in silico</i> examination of this ion. Our study utilized Kohn-Sham density functional theory (B3LYP/6-311G**) and coupled cluster theory (CCSD/6-31G*) to produce energy-optimized structures, vibrational normal modes and molecular orbitals for NNKFI. To gain insight into the chemical properties of this species, we calculated electrostatic potential surfaces, natural population analysis charges and local Fukui indices. We report data and results for NNKFI's <i>cis</i> and <i>trans</i> conformers. Our work confirms C5 as the preferred site for nucleophilic attack in NNKFI. Stretching motions and predicted bond lengths near O1 are consistent with a somewhat weakened carbonyl structure in this ion. Partial charges, electrostatic potential surfaces and local Fukui indices reveal delocalization of cationic charge on the furanium moiety and notable carbocation character at C5. Chemistry ; Natural bond orbital ; Computational chemistry ; Density functional theory ; Fukui function ; Carbocation ; Intramolecular force ; Conformational isomerism ; Reactivity (psychology) ; Nucleophile ; Furan ; Isodesmic reaction ; Dihedral angle ; Moiety ; Delocalized electron ; Partial charge ; Population ; Electrophile ; Molecule ; Stereochemistry ; Photochemistry ; Organic chemistry ; Hydrogen bond Synthesis and Biological Evaluation ; Chemical Reaction Mechanisms ; Molecular Sensors and Ion Detection
Authors: Andriy Barsuk | Dmytro Makarenko | Mykola Trenov | Artur Sevoian
Source: ScienceRise (article, 2024-12-26)
Field: Materials Science — Materials Chemistry

Identification of regularities of the influence of titanium on the impact toughness of hypoeutectic wear-resistant cast iron and assessment of the efficiency of its additional alloying with boron The object of the research: Wear-resistant cast iron used for parts with operational requirements dictated by conditions of intense friction and impact loads. Investigated problem: selection of a rational option for alloying cast iron to meet specified wear resistance requirements. The main scientific results: a mathematical model has been constructed that allows identifying patterns in the behavior of impact toughness of wear-resistant cast iron depending on the carbon content and carbon equivalent at different levels of titanium alloying. The area of practical use of the results of the study: the results obtained can be used in industrial conditions when smelting cast iron for parts that experience friction and impact loads during operation. Innovative technological product: rational options for alloying wear-resistant cast iron that meet specified impact toughness requirements. The scope of the innovative technological product: cast machine parts operated under conditions of intense friction and impact loads. Cast iron ; Metallurgy ; Materials science ; Eutectic system ; Toughness ; Smelting ; Titanium ; Microstructure Metal Alloys Wear and Properties ; Surface Treatment and Coatings ; Polymer Science and Applications
Authors: Muhammad Maisam | Madeeha Shahzad Lodhi | Sumaira Sharif | Ruqiya Anees | Rahma Isartina Anwar | Muhammad Inam | Ihtisham Bukhari
Source: International Journal of Applied and Experimental Biology (article, 2024-10-22)
Field: Materials Science — Materials Chemistry

Biofabricated silver nanoparticles from Calotropis procera: A potential antimicrobial solution against pathogenic bacteria Calotropis procera has the potential as a traditional medicinal plant that offers a diverse array of healing treatments. It was used in conventional medicine to remedy several ailments, including diarrhea and snakebites. This study examines the antibacterial properties of silver nanoparticles derived from the floral and latex components of C. procera. The nanoparticles were tested for their effectiveness against Gram-negative and Gram-positive bacterial strains. For characterization, the synthesized nanoparticles underwent thorough analysis using UV spectroscopy, fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and scanning electron microscopy (SEM). After the reduction process, the FTIR analysis revealed that some functional biomolecules found in plants form a coating on the nanoparticles, serving as organic agents that stabilize the nanoparticles. The size of nanoparticles analyzed with SEM falls in the 30 to 130 nm range. Furthermore, the synthesized silver nanoparticles were tested as antimicrobial agents against Escherichia coli, Bacillus subtilis, Staphylococcus aureus, and Pseudomonas aeruginosa, well-known microorganisms that can produce ulceration phases and severe health consequences. After a comprehensive examination, it was found that the silver nanoparticles have significant antibacterial effectiveness, particularly against S. aureus, a primary bacterium responsible for causing different ailments. The remarkable antibacterial efficacy of the silver nanoparticles synthesized in an environment-friendly manner underscores its potential applications in combating the evolution of antibiotic-resistant strains. Calotropis procera ; Antimicrobial ; Silver nanoparticle ; Pathogenic bacteria ; Microbiology ; Bacteria ; Chemistry ; Traditional medicine ; Nanotechnology ; Biology ; Nanoparticle ; Medicine ; Materials science Nanoparticles: synthesis and applications ; Phytochemistry and Bioactive Compounds ; Medicinal Plants and Neuroprotection
Authors: П. П. Федоров
Source: Конденсированные среды и межфазные границы (article, 2024-11-20)
Field: Chemistry — Inorganic Chemistry

Labile states are the basis of functional materials The available data refute the widespread postulate of thermodynamics, according to which labile states are physically unrealizable, unobservable and, thus, devoid of practical interest, since the transition to a stable state does not require overcoming a potential barrier, and a random fluctuation leads to an accelerated shift of the system from the initial state. The cases when a system remains in a labile state for an indefinite period of time are well known. The corresponding states are not only observable, but can be used to create functional materials. The article analyses low-temperature phase equilibria and spinodal behavior in a number of binary systems containing solid solutions with a fluorite structure, such as CaF2-SrF2, CaF2-BaF2, BaF2-RF3 (R = La, Nd), SrF2-LaF3, ZrO2-Y2O3. The investigation of low temperature phase formation in the BaF2-LaF3 system allowed to reveal the decomposition of the solid solution Ba1-xLaxF2+x with a binodal curve. In the SrF2-LaF3 system the equilibrium solubility curve of lanthanum fluoride in strontium fluoride is expressed at the inflection point on the solvus curve with a practically horizontal tangent, which corresponds to the bifurcation point – the practical coincidence of the critical point of the nonequilibrium binodal/spinodal with the solvus curve. The Ba1-xCaxF2 continuous solid solution obtained by the mechanochemical method and possessing high fluorine-ion conductivity, remains in a labile state for an indefinitely long period of time. Upon heating, it disintegrates with an exothermic effect at 420-450 °C. In all other fluoride systems, single crystals grown from the melt retain the functional characteristics of photonics materials for years and have no signs of degradation. Obviously, the technological stability of crystalline samples of the listed solid solutions is determined by the extremely low values of the cation diffusion coefficients. The systems are “falling”, but too slowly to detect it. The fine architecture of materials in a labile state is of considerable interest Binodal ; Spinodal ; Solvus ; Thermodynamics ; Chemistry ; Metastability ; Phase (matter) ; Phase diagram ; Crystallography ; Physics Inorganic Fluorides and Related Compounds
Authors: Shapoval D. Ye | Shi Chen | Yaohua Feng
Source: Economic Perspectives and Trends (article, 2024-11-30)
Field: Materials Science — Materials Chemistry

Innovative Applications of Materials in Product Design: A Multidimensional Exploration of Economic Benefits and Health Value With the rapid development of new material technologies, the application of materials in modern product design is gradually shifting from a focus on single functionality to multidimensional value creation. Material performance innovations not only drive improvements in product functionality and aesthetics but also demonstrate significant potential in economic benefits and health protection. This study, themed Product (mathematics) ; Value (mathematics) ; New product development ; Focus (optics) ; Product design ; Health benefits Material Selection and Properties ; Sustainable Design and Development ; biodegradable polymer synthesis and properties
Authors: Xu Hou | Jungmok Seo
Source: Industrial Chemistry and Materials (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Introduction to the themed issue on liquid-based materials: novel concepts from fundamentals to applications Xu Hou and Jungmok Seo introduce the Industrial Chemistry &amp; Materials themed issue on liquid-based materials. Materials science ; Nanotechnology ; Engineering ethics ; Engineering physics ; Computer science ; Engineering Polymer Nanocomposites and Properties
Authors: Oleksandr Grytsak | K. P. Schabelnyk | A. O. Kinichenko | Olena Komarovska‐Porokhnyavets | Vira Lubеnets | Олексій Воскобойнік | С. І. Коваленко
Source: ScienceRise Pharmaceutical Science (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

[1,2,4]triazino[2,3-c]quinazoline hybrids with azole and azine heterocycles: design, synthesis, antibacterial and antiradical activity The aim: Present paper devoted to the purposeful search of a promising biologically active compounds among heterocyclic hybrids combining in their structure [1,2,4]triazino[2,3-c]quinazoline system and a "pharmacophoric" azole or azine fragment, joined through an alkylthio linker group. Material and methods: Methods of synthetic organic chemistry were used to prepare target compounds. The purity and structure of the synthesized compounds were confirmed by elemental analysis, HPLC-MS, and ¹H NMR spectrometry. Radical-scavenging activity was estimated using DPPH-assay, antimicrobial activity was studied by serial dilution method. Results: A combinatorial library of 30 novel heterocyclic hybrids was designed and synthesized. The target compounds were obtained via the interaction of 6-chloroalkyl-3-R-2H-[1,2,4]triazino[2,3-c]quinazolin-2-ones and corresponding heterocyclic thiones in the presence of a base. The synthesized compounds were studied for their radical scavenging and antimicrobial activity. Most of the obtained compounds revealed low antimicrobial activity against studied strains. However, the heterocyclic hybrid combining triazinoquinazoline, thiadiazole, and 4-fluorophenyl moieties (compound 2.14) inhibited the growth of S. aureus, E. coli, and M. luteum. Among the obtained compounds, five heterocyclic hybrids demonstrated significant DPPH radical scavenging activity (30.41-43.53 %). The "structure-activity" correlations were evaluated and discussed. It was estimated that "linker" alkylthio-group modification resulted in the most pronounced changes in the radical scavenging activity of obtained compounds. Conclusions: Triazinoquinazoline-based heterocyclic hybrids are promising objects for further screening for antimicrobial activity and pharmacological effects associated with antiradical properties Chemistry ; DPPH ; Antimicrobial ; Azole ; Azine ; Antibacterial activity ; Quinazoline ; Biological activity ; Organic chemistry ; Combinatorial chemistry ; Antioxidant ; Antifungal ; Biochemistry ; Bacteria Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Byung‐Hoon Kim | Dae-Sic Jang | Jeong‐Han Lee | Min‐Ku Lee | Gyoung-Ja Lee
Source: Sensors (article, 2024-10-04)
Field: Materials Science — Materials Chemistry

Development and Field Test of Integrated Electronics Piezoelectric Accelerometer Based on Lead-Free Piezoelectric Ceramic for Centrifugal Pump Monitoring In this study, an Integrated Electronics Piezoelectric (IEPE)-type accelerometer based on an environmentally friendly lead-free piezoceramic was fabricated, and its field applicability was verified using a cooling pump owned by the Korea Atomic Energy Research Institute (KAERI). As an environmentally friendly piezoelectric material, 0.96(K,Na)NbO<sub>3</sub>-0.03(Bi,Na,K,Li)ZrO<sub>3</sub>-0.01BiScO<sub>3</sub> (0.96KNN-0.03BNKLZ-0.01BS) piezoceramic with an optimized piezoelectric charge constant (<i>d</i><sub>33</sub>) was introduced. It was manufactured in a ring shape using a solid-state reaction method for application to a compression mode accelerometer. The fabricated ceramic ring has a high piezoelectric constant <i>d</i><sub>33</sub> of ~373 pC/N and a Curie temperature <i>T</i><sub>C</sub> of ~330 °C. It was found that the electrical and physical characteristics of the 0.96KNN-0.03BNKLZ-0.01BS piezoceramic were comparable to those of a Pb(Zr,Ti)O<sub>3</sub> (PZT) ring ceramic. As a result of a vibration test of the IEPE accelerometer fabricated using the lead-free piezoelectric ceramic, the resonant frequency <i>f</i><sub>r</sub> = 20.0 kHz and voltage sensitivity <i>S</i><sub>v</sub> = 101.1 mV/g were confirmed. The fabricated IEPE accelerometer sensor showed an excellent performance equivalent to or superior to that of a commercial IEPE accelerometer sensor based on PZT for general industrial use. A field test was carried out to verify the applicability of the fabricated sensor in an actual industrial environment. The test was conducted by simultaneously installing the developed sensor and a commercial PZT-based sensor in the ball bearing housing location of a centrifugal pump. The centrifugal pump was operated at 1180 RPM, and the generated vibration signals were collected and analyzed. The test results confirmed that the developed eco-friendly lead-free sensor has comparable vibration measurement capability to that of commercial PZT-based sensors. Accelerometer ; Piezoelectricity ; Lead (geology) ; Electronics ; Piezoelectric sensor ; Piezoelectric accelerometer ; Ceramic ; Field (mathematics) ; Engineering ; Mechanical engineering ; Electrical engineering ; Materials science ; Computer science ; Composite material Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Geophysics and Sensor Technology
Authors: Angelina Stoyanova-Ivanova | Valeri Petrov | Jorge Martins | Laura Andreeva | Velizar Georgiev
Source: Materials (article, 2024-05-28)
Field: Materials Science — Materials Chemistry

Multi-Force Bio-Active™ Archwires and Various Contemporary NiTi Multi-Force Archwires: Properties and Characteristics—A Review The manufacturing of orthodontic archwires made from NiTi alloy has undergone numerous changes from the second half of the last century to modern times. Initially, superelastic-active austenitic NiTi alloys were predominant, followed by thermodynamic-active martensitic NiTi alloys, and, finally, the most recent development was graded thermodynamic alloys. These advancements have been the subject of extensive investigation in numerous studies, as they necessitated a deeper understanding of their properties. Furthermore, it is imperative that we validate the information provided by manufacturers regarding these archwires through independent studies. This review evaluates existing studies on the subject with a specific focus on the Bio-active multi-force NiTi archwire, by examining its mechanical, thermal, and physicochemical properties before and after clinical use. This archwire consists primarily of Ni and Ti, with traces of Fe and Cr, which release graduated, biologically tolerable forces which increase in a front-to-back direction and are affected by the temperature of the environment they are in. The review provides information to practicing orthodontists, facilitating informed decisions regarding the selection and use of Bio-active™ archwires for individual patient treatments. Nickel titanium ; Materials science ; Austenite ; Shape-memory alloy ; Metallurgy ; Composite material ; Microstructure Shape Memory Alloy Transformations ; Dental materials and restorations ; Orthodontics and Dentofacial Orthopedics
Authors: S.V. Stankevych | Kostiantyn Gorbunov | Inna Zabrodina | Mykola Popov | Viktoriia Kalyna | Tetiana Novozhylova | Tetiana Falalieieva | Tetiana Ovsiannikova | Maryna Ponomarova | Andrіі Zolotarov
Source: Eastern-European Journal of Enterprise Technologies (article, 2024-08-30)
Field: Chemistry — Analytical Chemistry

Identification of the oxidation and hydrolysis products content influence on the rapeseed oil oxidation induction period The object of the study is the dependence of the induction period of rapeseed oil on the content of oxidation and hydrolysis products. A feature of the work is determining the approximation dependence of the induction period of accelerated oxidation of refined rapeseed oil on the content of primary oxidation products and free fatty acids. This is useful when predicting the shelf life of refined rapeseed oil. It was determined that both factors negatively affect the oxidation stability of refined rapeseed oil. An increase in the peroxide value decreases the induction period of model oil samples by 32.8512 units for each additional mmol ½ O/kg. In turn, increasing the acid value of oil samples reduces the induction period by 19.8424 units for each additional mg KOH/g. Different oxidation dynamics of model samples of refined rapeseed oil with tocopherol were revealed, depending on the concentration of primary oxidation and hydrolysis products. The obtained data are explained by the fact that the primary lipid oxidation products are unstable and quickly decompose to form free radicals. These radicals initiate further lipid oxidation, resulting in reduced oil quality. In addition, free fatty acids are more reactive than triglycerides and are more easily oxidized. A feature of the obtained results is the possibility of modeling processes that affect the oxidation stability of refined rapeseed oil. From a practical point of view, the research results allow initiating measures to maintain the safety of oil-containing food products based on refined rapeseed oil. An applied aspect of using the scientific results is the possibility of rationalizing the storage conditions of refined rapeseed oil to maximize its shelf life and increase competitiveness Rapeseed ; Induction period ; Period (music) ; Hydrolysis ; Chemistry ; Identification (biology) ; Lipid oxidation ; Food science ; Biochemistry ; Biology ; Botany ; Antioxidant ; Catalysis Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis
Authors: Guanxing Kuang | Olivier Nguon | Mohammad Mehrali | Johan Evert ten Elshof | Wilko Rohlfs | Claas Willem Visser
Source:  (article, 2024-10-20)
Field: Materials Science — Biomaterials

3D Printing of Electrically Conductive Silver Nanoparticle-Embedded Foams for Pressure Sensor Applications Flexible pressure sensors with high sensitivity have gained considerable attention in the electronic skin, human motion control, and health monitoring fields. Porous structures strongly enhance the compressibility and sensitivity in piezoresistive sensors compared with bulk materials. However, traditional foam fabrication methods lead to poor adhesion between nanofillers and polymer matrix, instability, complexity, and low reproducibility. We report a single-step 3D printing process for silver nanoparticle-embedded foams, creating pressure sensors with controlled conductivity, shape, and stiffness. Our silver nanoparticle-embedded foam-based sensors achieve high sensitivity with a wide working range and minimal hysteresis. Additionally, these sensors demonstrated robust durability, maintaining consistent resistance signals across 250 cyclic tests, and are integrated into a pressure patch and smart shoe sole for human motion monitoring. Electrical conductor ; Materials science ; Nanoparticle ; Pressure sensor ; Composite material ; Optoelectronics ; Nanotechnology ; Electrical engineering ; Mechanical engineering ; Engineering Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: Centro Universitário Teresa D'Ávila - UNIFATEA | Neir Ligabo | José Wilson de Jesus Silva | Rosinei Batista Ribeiro | CEETEPS - Undidade de Pós-Graduação, Extensão e Pesquisa | Danilo Corrêa Silva
Source: Revista Fatec Zona Sul (article, 2024-02-29)
Field: Materials Science — Biomaterials

Desenvolvimento de curativo biopolímero aditivo cicatrizante com Aloe vera Com o avanço tecnológico, há a necessidade do desenvolvimento de produtos alternativos mais acessíveis às pessoas, utilizando processos de produção que respeitem o meio ambiente, ao mesmo tempo estabeleçam técnicas inovadoras e mais econômicas, tornando os métodos de produção mais baratos. A seleção de materiais renováveis biopoliméricos, tais como: carboidratos, lipídios e proteínas para manufatura de insumos farmacêuticos com uso em tratamentos curativos é muito promissora, pois possibilita o incremento de curativos bioativos. O tratamento para feridas crônicas demanda muito tempo e recursos, além do mais, expõe o paciente a grandes riscos de complicações, como amputações de membros inferiores em pacientes diabéticos, podendo levar a infecções secundárias graves por resistência a antibióticos e até ao óbito. O curativo, para ser considerado biocompatível, deve possuir determinadas características essenciais, tais como, preservar umedecido o leito da ferida, remover exsudato, proteger o ferimento da ação de micro-organismos patogênicos e não causar reações alérgicas ao paciente. Existem registros desde a pré-história da utilização de plantas medicinais no tratamento de doenças por meio de poções que continham extratos vegetais com finalidade terapêutica. O uso do extrato de Aloe vera, no tratamento de feridas, possibilita mais oxigenação da lesão, aumenta a vascularização e a quantidade de colágeno, que é uma proteína essencial à regeneração tecidual, a fim de que ocorra a cicatrização, em que o tecido é desinflamado e remodelado, promovendo maior multiplicação de células da pele. Este estudo tem como objetivo utilizar o design, de acordo com Baxter, nos processos de desenvolvimento de produtos, para elaborar material biopolimérico, aditivado com extrato glicólico de Aloe vera e que será aplicado no desenvolvimento de um curativo bioativo para tratamento de feridas crônicas e realizar um estudo experimental pelo modelo PERMATUS do produto desenvolvido da cobertura curativa. Humanities ; Aloe vera ; Traditional medicine ; Philosophy ; Medicine Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties