jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S. О. Hrynyshyn | З. О. Знак
Source: Technology audit and production reserves (article, 2024-12-31)
Field: Chemistry — Spectroscopy

Study of lyophilic properties of natural clinoptilolite as a sorbent of oil and oil products The object of research is natural clinoptilolite as a potential sorbent in the processes of water and soil purification from oil, petroleum products (A-95 gasoline, kerosene), industrial oil, benzene, toluene, hexane, water-gasoline emulsions, as well as water-organic condensate. It is known that this material has a high adsorption capacity for various organic media. Therefore, the lyophilic properties of different fractions of clinoptilolite in relation to the specified environments were investigated. The lyophilic properties of clinoptilolite were studied using the lying drop method to measure the marginal wetting angle of different zeolite fractions using the specified media. The data obtained determined the suitability of clinoptilolite for cleaning soils and waters from these liquids. The dependence of the wetting of clinoptilolite on the dispersion of clinoptilolite was established. All clinoptilolite fractions are characterized by high lyophilicity in all media except oil. The wettability of clinoptilolite with oil and the corresponding work of adhesion significantly depends on its dispersion. It was established that with an increase in the size of clinoptilolite particles from 0.1 to 2.5–3.0 mm, the work of adhesion increases from 13.5·10-3 to 51.2·10-3 J/m2. The influence of the surface morphology of clinoptilolite may cause this. An increase in temperature in the clinoptilolite-oil system contributes to the wetting of small fractions of zeolite with oil. The obtained experimental data show that natural clinoptilolite with a wide fractional composition can be used to purify natural and wastewater waters and soils from the indicated organic and water-organic environments. At the same time, only clinoptilolite fractions over 1 mm are suitable for oil sorption. Clinoptilolite ; Sorbent ; Natural (archaeology) ; Environmental science ; Chemistry ; Pulp and paper industry ; Waste management ; Environmental chemistry ; Geology ; Organic chemistry ; Adsorption ; Zeolite ; Engineering ; Catalysis Analytical Chemistry and Chromatography
Authors: Seishi Shimizu | Nobuyuki Matubayasi
Source: Industrial & Engineering Chemistry Research (article, 2024-12-18)
Field: Materials Science — Materials Chemistry

Multiplicativity in Solubility Isotherms With the help of isotherm equations, how solubility changes with solubilizer concentration (“solubility isotherm”) can reveal the underlying interactions. However, despite their success in elucidating the mechanisms of hydrotropy (via the cooperative (sigmoidal) isotherm) and synergistic solvation (via the quadratic (bell-shaped) isotherm), these simple statistical thermodynamic isotherm equations alone are insufficient for more complex isotherms that combine their features. Here, we show (i) how simple isotherms can be combined via the isotherm multiplicativity rule founded on the excess number relationship (i.e., solubilizer concentration dependence of the solubilizer excess number around a solute) and (ii) how (i) leads to successful modeling of complex solubility isotherms, capturing that cooperative solute–solubilizer association, in turn, induces the exclusion of solubilizers from the already crowded solute’s locality at higher concentrations. Moreover, we will demonstrate that both the cooperative and quadratic solubility isotherms can be derived directly from the excess number relationship, establishing it not only as the basis for the multiplicativity rule but also as the fundamental relationship for simple and complex solubility isotherms. Solubility ; Thermodynamics ; Chemistry ; Organic chemistry ; Physics Crystallization and Solubility Studies ; Ionic liquids properties and applications ; Chemical and Physical Properties in Aqueous Solutions
Authors: Nazmi Harith-Fadzilah | Rosli Md Illias | Nadiawati Alias
Source: Asia-Pacific Journal of Molecular Biology and Biotechnology (article, 2024-10-31)
Field: Chemistry — Organic Chemistry

In silico sequential mutagenesis of the Carbohydrate Binding Module Family 32 (CBM32) enhances ligand binding affinity Alginate lyase is a promising target for genetic modification for its degrading biofilm, contributing to bacterial proliferation and antimicrobial resistance. Apart from the main enzyme, the carbohydrate binding module (CBM) component can also be modified to enhance alginate lyase’s activity. This study aimed to perform sequential in silico mutagenesis, molecular docking of selected amino acid residues of Vibrio splendidus CBM32 and performed molecular dynamics (MD) simulations of the mutated structure to validate its ligand-binding efficacy. Seven residues were selected for mutagenesis based on the predicted bonds that formed between the CBM32 and the glucuronic acid ligand (LGU9). Four of seven sequential residue substitutions increased the ligand binding affinity cumulatively from -5.4 Kcal/mol to -6.9 Kcal/mol. The mutated CBM32 had similar MolProbity scores to the original V. splendidus CBM32 structure. From the post-MD simulation analysis, the mutated CBM32 had higher structural stability in a solvent system, a greater number of hydrogen bonds formed with ligand but a lower solvent-accessible surface area than the original structure. The sequential mutagenesis process significantly increased the ligand binding affinity of CBM32 while incurring a minimal change in the overall CBM32 structure. The information on these substituted residues would be beneficial for designing subsequent in vitro mutagenesis and enzymatic assays. In silico ; Mutagenesis ; Computational biology ; Chemistry ; Site-directed mutagenesis ; Mutation ; Biology ; Biochemistry ; Gene ; Mutant Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Enzyme Catalysis and Immobilization
Authors: NICOLAE TIBERIU CIOBANU | Denis Aurelian Negrea | MARIANA POSTELNICU | NINA GABRIELA TUDORACHE | NICOLAE VALENTIN OLARU | AUREL DAVID
Source: Journal of Science and Arts (article, 2024-12-23)
Field: Materials Science — Materials Chemistry

ANALYSIS OF SINTERED ZrXEr1-X OBTAINED THROUGH POWDER METALLURGY This paper aims to analyze Zr-Er sintered compounds obtained through powder metallurgy, with different concentrations, able to store H2. To obtain Zr-Er sintered compacts, in the first phase, zirconium and erbium were hydrides separately, at 750°C in a hydrogen atmosphere, for two hours each, to obtain zirconium and erbium hydrides. Using XRD analysis, both zirconium and erbium formed ErH3 and ZrH2. After the mechanical processing, morphological analysis performed by scanning electron microscopy and energy dispersive X-ray spectroscopy (SEM-EDS) revealed microparticles with sizes ranging from 8.08 µm to 27.16 µm for ZrH2, 3.72 µm to 17.86 µm for ErH3. The mixtures of hydride powders were pressed in a cylindrical mold, and two ZrxEr1-x(x=0.25;0.75) pressed compacts were obtained. These samples were subjected to a heat treatment, in a helium atmosphere, that included a dehydrogenation treatment, followed by a sintering treatment, at 1200°C, for two hours. The compounds obtained were geometrically characterized, their experimentally determined density being more than 90% of their calculated density. SEM analysis of the sintered compounds revealed a densification of zirconium and erbium particles, and also, the higher the zirconium content, the more pores the sintered sample has. SEM-EDS microstructural analysis shows a uniform distribution of the component elements, and an increased tendency of erbium to oxidize. Materials science ; Zirconium ; Sintering ; Scanning electron microscope ; Powder metallurgy ; Metallurgy ; Energy-dispersive X-ray spectroscopy ; Zirconium hydride ; Hydrogen ; Hydride ; Dehydrogenation ; Erbium ; Hydrogen storage ; Microstructure ; Analytical Chemistry (journal) ; Nuclear chemistry ; Composite material ; Doping ; Metal ; Chemistry Hydrogen Storage and Materials ; Nuclear Materials and Properties ; Fusion materials and technologies
Authors: Harrison Lourenço Corrêa | Cristina R. G. Furtado
Source: Journal of Research Updates in Polymer Science (article, 2024-03-29)
Field: Materials Science — Polymers and Plastics

Evaluation of a Strain Sweep Tests Protocol as a Tool for Assessing the Homogeneity of SBR Copolymer Composition Global competition in products and services demands constant improvement in production systems. Similarly, it is essential for industries to have quality control tools capable of assessing the compliance of a given product at a lower cost and with greater effectiveness. In the rubber and composite industry, where complex formulation and mixing systems can affect not only the quality of the final product but also the processing of rubber, the development of a protocol that assumes this function is important. The present study developed samples of elastomeric blends based on styrene-butadiene copolymer (SBR) with different filler concentrations (30, 60, and 90 phr of ground tire rubber as filler), which were analyzed using an oscillating cavity rheometer (MDpt-TechPro). Based on a proprietary testing protocol, the degree of homogeneity of the composites was evaluated, which was compared with scanning electron microscopy studies. The implemented protocol, which provides results within 30 minutes, proved to be promising for quality control of these blends, and it can be used by rubber processing industries, saving both time and cost, being an unprecedented study on the 'homogeneity-rheology' relationship. Homogeneity (statistics) ; Materials science ; Copolymer ; Composite material ; Polymer ; Computer science Polymer crystallization and properties ; Polymer Nanocomposites and Properties ; Asphalt Pavement Performance Evaluation
Authors: Geetha Birudala | Gurinderdeep Singh | S. Abdur Rahman Junaid Nayeem | S. Padmavathi | Srinivasa Rao Pingali | Vaishali Vaishali | Rajendra Dnyandeo Dighe
Source: Asian Journal of Chemistry (article, 2024-07-25)
Field: Chemistry — Organic Chemistry

From Isoniazid to 2-Pyrazolines: Synthesis, In silico Behaviour and Antimicrobial Activity This study explores the synthesis, in silico behaviour and antimicrobial activity of isoniazid derived 2-pyrazolines as potential drugs for tuberculosis and bacterial infections. The investigation encompasses the synthesis, computational studies for molecular behaviour and antimicrobial efficacy assessment. Incorporating established drugs like isoniazid is explored to enhance their pharmacological properties. The synthesized compounds were characterized by analytical techniques such as IR, NMR, mass spectral analysis and elemental analysis. Synthesized pyrazolines 4a-j were evaluated for in vitro antitubercular and antibacterial activities against various biological strains. In silico analysis provides valuable insights into ADMET descriptors, confirming good pharmacokinetic properties. This suggests these compounds as templates for developing new anti-mycobacterial agents, guiding the design of novel compounds with improved therapeutic potential. Chemistry ; In silico ; Antimicrobial ; Isoniazid ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; Tuberculosis Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles
Authors: Amin Sagar | Nagesh Peddada | Vikas Choudhary | Yawar Mir | Renu Garg | ASHISH ASHISH
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-03-12)
Field: Materials Science — Materials Chemistry

VISUALIZING THE NUCLEATING AND CAPPED STATES OF F-ACTIN BY Ca <sup>2+</sup> -GELSOLIN: SAXS DATA BASED STRUCTURES OF BINARY AND TERNARY COMPLEXES ABSTRACT Structural insight eludes on how full-length gelsolin depolymerizes and caps F-actin, while the same entity can nucleate polymerization of G-actins. Employing small angle X-ray scattering (SAXS) data analysis, we deciphered these two contrasting assemblies. Mixing Ca 2+ -gelsolin with F-actin in high salt F-buffer resulted in depolymerization of ordered F-actin rods to smaller sized species which became monodisperse upon dialysis with low salt G-buffer. These entities were the ternary (GA 2 ) and binary (GA) complexes of gelsolin and actin with radius of gyration and maximum linear dimension of 4.55 and 4.68 nm, and 15 and 16 nm, respectively. In contrast, upon mixing G-actin with Ca 2+ -gelsolin in G-buffer, rapid association of higher order species started. Using size exclusion chromatography in-line with SAXS, we confirmed that initially GA and GA 2 species are formed as seen upon depolymerization of F-actin, followed by dialysis. Interestingly, while GA 2 could seed formation of native-like F-actin in both G- and F-buffer, GA failed in G-buffer. Thus, GA 2 and GA are the central species formed via depolymerization or towards nucleation. SAXS profile referenced modeling revealed that: 1) in GA, actin is bound to the C-terminal half of gelsolin, and 2) in GA 2 , second actin binds to the open N-terminal half accompanied by dramatic rearrangements across gelsolin’s g1-g2 and g3-g4 linkers. Importantly, first structural insight is provided into the two probable models for GA 2 with two actins in parallel, but differentially stacked: one in polymerization competent, and other in incompetent manner, suggesting latter to represent capped state along with the inert GA. TOC Abstract Highlights Orderly decrement in the length of F-actin by Ca 2+ -gelsolin was tracked by SAXS. Residual re-association in 1:2 ratio in F-buffer was quenched by dialysis in G-buffer. Identical GA and GA 2 entities formed upon mixing F- or G-actin with Ca 2+ -gelsolin. Models of nucleation competent, GA 2 showed differential stacking of two G-actins. N-terminal half of gelsolin reposition as GA 2 changes to or from GA, the capped state. Gelsolin ; Ternary operation ; Small-angle X-ray scattering ; Binary number ; Crystallography ; Chemistry ; Materials science ; Actin ; Physics ; Computer science ; Biochemistry ; Scattering ; Mathematics ; Optics Enzyme Structure and Function ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Ж.Б. Борисова | Н.Н. Қожабекова | Н.Т. Манапов | А.Ж. Өтемісова
Source: Хабаршысы. Жаратылыстану-география ғылымдары сериясы. (article, 2024-10-01)
Field: Chemistry — Organic Chemistry

ОРГАНИКАЛЫҚ ХИМИЯНЫ ОҚЫТУДА HYPERCHEM БАҒДАРЛАМАСЫН ҚОЛДАНУ ЕРЕКШЕЛІКТЕРІ Бұл мақалада органикалық химияны оқытуда қолданылатын негізгі компьютерлік бағдарламалар, олардың функциялары, артықшылықтары мен кемшіліктері қарастырылады. Көміртек қосылыстарының құрылысы мен қасиеттерін зерттейтін органикалық химия химияның негізгі пәндерінің бірі болып табылады. Органикалық молекулалардың күрделілігі мен жан-жақтылығы оларды талдау және түсіну үшін тиімді құралдарды қажет етеді. Соңғы онжылдықтарда компьютерлік бағдарламалар органикалық қосылыстарды визуализациялау, модельдеу және талдау үшін қуатты құралдарды ұсына отырып, осы салада оқыту мүмкіндіктерін едәуір кеңейтті. Компьютерлік бағдарламалар арқылы оқыту оларға күрделі тапсырмаларды орындауға мүмкіндік береді, химиялық құрылымдарды нақты тәсілдермен суреттейді және химиялық принциптер туралы түсініктерін арттырады.Мақалада толығырақ тоқталатын HyperChem бағдарламасы студенттерге есептеу нәтижелерін түсіндіруге және реакция механизмдері туралы қорытынды жасауға мүмкіндікберетін аналитикалық дағдыларды дамытады. Спектроскопиялық деректерді біріктіру қабілеті бұл құралды тек теорияның негізінде ғана емес, сонымен қатар органикалық химия тәжірибесін түсіну үшін де қажет.Осылайша, HyperChem-ді органикалық химияны оқытуда қолдану нағыз өнерге айналады, мұнда әрбір өзара әрекеттесу, әрбір молекула және әрбір реакция мағынаға толы. Бұл бағдарлама ғылымды түсініп қана қоймай, оны ғылыми-зерттеу және тәжірибелік-конструкторлық жұмыстарда жаңа көкжиектер ашатын химиктердің жаңа буынын қалыптастырады. МақаладаHyperChemбағдарламасын қолданудың негізгі аспектілері, оның ішінде оның функционалдығы, оқытуда қолданылуы және болашақ зерттеулердің негізгі бағыттарын анықтауды қарастырады. Materials science Synthesis and biological activity ; Biological Activity of Diterpenoids and Biflavonoids ; Computational Drug Discovery Methods
Authors: Bakhytzhan Sarsenbayev | Sultan Auyesbek | Meiram Begentayev | N.B. Sarsenbayev | Erkin Khaltursunov | Gaukhar Sauganova
Source: Technobius (article, 2024-09-30)
Field: Materials Science — Ceramics and Composites

Binding properties of synthesized CS glasses activated by alkaline components The paper presents the synthesis and evaluation of hydration and binding properties of individual minerals with glass-like structures in silicate systems, most often found in technogenic materials based on phosphorus and blast furnace slags. This work aims to determine the optimum composition of CS glasses to obtain binders with given properties, the hydration of glasses of different silicate and aluminosilicate compositions in the presence of solutions of soda, sodium hydroxide, and sodium metasilicate was investigated. The results of X-ray phase and differential-thermal analysis, and infrared spectrum are given, and the hydration structure of the calcium oxide-silicon oxide-alkali component system has been studied. The analysis of hydrate neoplasms of the studied binding systems shows that the most optimal conditions for the synthesis of stone strength with stable physical and mechanical properties are created in the presence of gel-like phase reinforced by hydrosilicates and hydroaluminosilicates of alkaline and alkaline-alkaline-earth composition, characterized by fiber-like structure and possessing the ability to epitaxial fusion with each other, as well as gel-like phase, which they reinforce. Chemistry Glass properties and applications ; Pigment Synthesis and Properties ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Lei Zhao | Abdulrahman Ali Alsolami | Ji‐Huan He
Source: Thermal Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Thermodynamics and nanotechnology for 5G communication technology and energy harvesting 5G communication technology has been skyrocketing, and has changed everything in our daily lives, and its applications in various fields are also promising. However, the thermal conductivity/dissipation problems of highly integrated electronic devices and electrical equipment are becoming more and more prominent, and thermodynamics offers a solution, and fractal meta-surfaces provides an extremely efficient approach to transfer the generated waste heat, which can be used for thermal energy harvesting, and a fractal thermodynamic model is developed for thermal management. Energy harvesting ; Nanotechnology ; Energy (signal processing) ; Materials science ; Engineering physics ; Physics Advanced Thermoelectric Materials and Devices ; Quantum-Dot Cellular Automata ; Molecular Communication and Nanonetworks
Authors: Gary Antonio Lirio | Dasha Bagkus | Eric Acuña | Johan Cristian Cruz Cruz | Rain Nicole Dizon | D. K. R. Evangelista
Source: Diversitas Journal (article, 2024-11-30)
Field: Materials Science — Materials Chemistry

Biogenic Synthesis and Antifungal Efficacy of Citrus macrocarpa Bunge-Derived Copper Oxide Nanoparticles for Sustainable Agricultural Pathogen Management Esta investigación aborda la necesidad de prácticas sostenibles en la agricultura mediante el uso de nanotecnología verde para combatir los patógenos de las plantas. Las nanopartículas de óxido de cobre derivadas de Citrus macrocarpa Bunge (CuO-CmNPs) se sintetizaron biogénicamente utilizando extractos de hojas de la planta. El objetivo fue evaluar sus propiedades antifúngicas contra Fusarium oxysporum, un patógeno agrícola prevalente. Metodológicamente, las nanopartículas se caracterizaron mediante microscopía electrónica de barrido (SEM) y espectroscopia infrarroja por transformada de Fourier (FTIR), que confirmaron su diverso tamaño y distintas funcionalidades orgánicas en la superficie. Un ensayo de dilución en agar demostró una reducción del 61,98% en el crecimiento del patógeno, mostrando una eficacia cercana a la de los fungicidas comerciales estándar, que lograron una reducción del 72,39%. Las evaluaciones estadísticas, incluida una prueba HSD de Tukey, subrayaron la importancia de estos resultados. Los hallazgos respaldan el avance de las prácticas agrícolas sostenibles, en consonancia con los Objetivos de Desarrollo Sostenible 12 y 15, que abogan por la producción responsable y la conservación de los ecosistemas terrestres. El estudio recomienda una mayor optimización de los parámetros de síntesis para mejorar la eficacia antifúngica de las CuO-CmNP y sugiere realizar estudios detallados sobre su interacción con las células fúngicas. También se recomiendan evaluaciones del impacto ambiental a largo plazo de las CuO-CmNP. Antifungal ; Horticulture ; Physics ; Humanities ; Molecular biology ; Chemistry ; Biology ; Microbiology ; Art Nanoparticles: synthesis and applications ; Essential Oils and Antimicrobial Activity ; Medicinal Plants and Neuroprotection
Authors: Margaux Staëlen | V. Espinosa | Margot Jacquemet | Anna Aviñó | María José Núñez García | Ramón Eritja | Carlos Rodríguez‐Abreu | Santiago Grijalvo
Source: European Polymer Journal (article, 2024-07-07)
Field: Materials Science — Biomaterials

Engineering ternary systems as non-viral vehicles for transporting floxuridine oligomer • PLGA NPs were prepared from nano-emulsion templates using PIC low energy methods. • FdU/CHI/PLGA ternary system was bound electrostatically and fully characterized. • The ternary system was able to transport FdU 10 oligomer into cancer cells affecting cellular proliferation. The objective of this study is to evaluate the potential applicability of a ternary drug delivery system, that incorporates chitosan (CHI) into poly(lactic-co-glycolic) acid PLGA nanoparticles (NPs) and Floxouridine (FdU) oligomers with varying lengths to be delivered in cancer cells. Two FdU oligomers containing five (FdU 5 ) and ten (FdU 10 ) residues were used. PLGA NPs were prepared from O/W nano-emulsion templates using the low energy emulsification phase inversion composition (PIC) method. Binary vectors comprised of FdU oligomer/CHI and ternary vectors based on FdU/CHI/PLGA NPs were prepared and fully characterized in terms of size, surface charge, and morphology. The resultant ternary vectors displayed spherical morphology and positive surface charge, with particle sizes in the nanometric range at appropriate FdU 5 /CHI/PLGA and FdU 10 /CHI/PLGA ratios. The presence of CHI and FdU 10 oligomer in the ternary system significantly reduced the cellular viability leading to greater cytotoxicity values (ca. 60 %) when compared to an unbound FdU 10 oligomer. The potential of nano-emulsions as a tool for preparing ternary drug delivery systems and improving the transportation of FdU oligomers into tumor cells is highlighted in this study. Oligomer ; PLGA ; Ternary operation ; Materials science ; Glycolic acid ; Nanoparticle ; Chemical engineering ; Particle size ; Drug delivery ; Nanotechnology ; Polymer chemistry ; Lactic acid ; Computer science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; RNA Interference and Gene Delivery