jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Р. Р. Хайруллина
Source: Izvestia Ufimskogo Nauchnogo Tsentra RAN (article, 2025-06-16)
Field: Chemistry — Organic Chemistry

1,3-BIS(DIMETHYLAMINOMETHYL)(THIO)UREAS – NEW REAGENTS FOR CATALYTIC AMINOMETHYLATION OF N- AND S-NUCLEOPHILES This author's brief review covers works for the period 2013 ‒ 2019, which reflects publications on the synthesis of new electrophilic reagents based on 1,3-bis(dimethylaminomethyl)(thio)urea obtained by the reaction of (thio)urea with bis(dimethylamino)methane. Subsequent transformations of 1,3-bis(dimethylaminomethyl)(thio)urea in catalytic amino- and thiomethylation with N,S-nucleophiles make it possible to obtain nitrogen and sulfur-containing saturated heterocyclic and acyclic compounds.Amines, amides and hydrazides of carboxylic acids, as well as α,ω-dithiols act as N- and S-nucleophiles. The mini-review is dedicated to the memory of the teacher and mentor – Doctor of Chemical Sciences, Professor Askhat Gabdrakhmanovich Ibragimov. Nucleophile ; Thio- ; Electrophile ; Chemistry ; Reagent ; Urea ; Catalysis ; Organic chemistry ; Sulfur ; Medicinal chemistry Chemical Synthesis and Reactions ; Synthesis of heterocyclic compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Bahaz Farial | Lotfi Bourougaa | Belghit Takoua | Hadjar Sameh | Zinelaabidine Cheraiet | Jestin Baby Mandumpal | Mohamed A. O. Abdelfattah | Fattouche Maroua | Gouasmia Abdelkrim
Source: Applied Sciences (article, 2025-05-28)
Field: Chemistry — Organic Chemistry

Synthesis, In Vitro Anti-Inflammatory Activity, Molecular Docking, Molecular Dynamics and DFT Calculations of Thiazoline-2-Thione Derivatives The objective of this study was to synthesize thiazoline-2-thione derivatives (1a, 2b, 3c and 4d) and examine their anti-inflammatory properties as potential alternatives to Aspirin (NSAID), which is known for its side effects, including liver damage. The study employed a multifaceted approach that integrated in vitro assays, molecular docking, ADMET predictions, molecular dynamics simulations (300 ns for each system) and detailed DFT calculations. These four molecules were initially evaluated for their effectiveness in inhibiting the denaturation of bovine serum albumin (BSA), a key indicator of their potential anti-inflammatory activity. The results show that 4d displayed notable inhibitory potential against BSA denaturation, with an IC50 value of 21.9 µg/mL, outperforming the efficacy of Aspirin (22 µg/mL). In comparison, 3c exhibited an IC50 value of 31.7 µg/mL. Molecular docking studies with the BSA active site revealed that 4d and 3c had the highest binding affinities, with binding energies (∆G) of −5.274 and −4.731 kcal.mol−1, respectively. Aspirin showed a ∆G of −4.641 kcal.mol−1. These findings suggest that 4d and 3c molecules exhibit stronger interactions with BSA, indicating superior anti-inflammatory activity compared to Aspirin. In addition, molecular dynamics simulations, cross-dynamic correlation matrix (DCCM), free energy landscape (FEL), MM-PBSA and detailed DFT calculations provided further evidence that 4d formed stable molecular interactions with the BSA receptor. These analyses highlighted the strong binding stability of 4d, indicating that it maintains consistent interactions over time. The results also suggested that 4d exhibits favorable energy profiles, good pharmacokinetic features and optimal molecular behavior within the BSA active site. Finally, the results of this study are promising for the development of new anti-inflammatory drugs, highlighting potential compounds that could offer effective and safer alternatives to existing treatments. Thiazoline ; In vitro ; Chemistry ; Computational chemistry ; Docking (animal) ; Stereochemistry ; Biochemistry ; Medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of heterocyclic compounds
Authors: Irene Gil-Guillén | Idalina Gonçalves | Paula Ferreira | Chelo González‐Martínez | Amparo Chiralt
Source: Polymers (article, 2025-08-12)
Field: Materials Science — Biomaterials

Biodegradable Antioxidant Composites with Almond Skin Powder Almond skin (AS) from industrial almond peeling is considered an agri-food waste with adequate composition to obtain composite films for food packaging due to its richness in polysaccharides, proteins, and phenolic compounds. Composite films based on amorphous polylactic acid (PLA) or partially acetylated polyvinilalcohol (PVA) were obtained by melt blending and compression moulding, incorporating different ratios of defatted AS powder (0, 5, 10, and 15 wt.%). The filler was better integrated in the polar PVA matrix, where more interactions were detected with the filler compounds, affecting glass transition and crystallization of the polymer. The AS particles provided the films with the characteristic colour of the powder and strong UV light-blocking effect, while improving the oxygen barrier capacity of both polymeric matrices (24% in PLA with 15% AS and 42% in PVA with 10% AS). The water vapour permeability increased in PLA (by 192% at 15% AS), but decreased in PVA films, especially with low AS content (by 19% with 5% particles). The filler also provided the PLA and PVA films with antioxidant properties due to its phenolic richness, improving the oxygen barrier capacity of the materials and delaying the unsaturated oil oxidation. This was reflected in the lower peroxide and conjugated dienes and trienes values of the sunflower oil packaged in single-dose bags of the different materials. The high oxygen barrier capacity of the PVA bags mainly controlled the preservation of the oil, which made the effect of the antioxidant AS powder less noticeable. Materials science ; Polylactic acid ; Composite number ; Composite material ; Sunflower oil ; Filler (materials) ; Glass transition ; Crystallization ; Polymer ; Food packaging ; Chemical engineering ; Polyvinyl alcohol ; Chemistry ; Food science biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites
Authors: Jiřı́ Stávek
Source: European Journal of Applied Physics (article, 2025-01-28)
Field: Chemistry — Physical and Theoretical Chemistry

The Rutherford-Harkins-Landau-Chadwick Key–I. Introduction to Nuclear Chemistry For organic chemistry, Kekulè ´s theory of the structure of benzene provided dramatic new clarity of understanding and a reliable guide to both analytic and synthetic studies. The field of organic chemistry developed explosively from this point. Many new models of atomic nuclei have been developed during the last hundred years, and they have advantages and disadvantages. However, no nucleus model based on unorganized structures of protons (usually depicted as red balls) and neutrons (usually depicted as blue balls) can offer a simple predictive model to describe and predict the results of fusion and fission reactions. Many experimental data in nuclear physics during the past century should be newly organized. Is it possible to discover a hidden key that opens doors to a deeper understanding of events occurring in the femtometer size scales? In our model, we propose returning to the bifurcation point in nuclear physics that Pauli and Fermi determined with their neutron and neutrino model in 1934. Based on the classical nuclei models proposed by Old Masters–Rutherford, Harkins, Landau, and Chadwick-before the year 1934, we attempt to further develop their models based on the compound neutron (the composition of proton and electron). Several basic rules for the nuclear structure were postulated, leading to a new view of the world of nuclei. The potential of this model will be documented in three interconnected papers. Key (lock) ; Physics ; Nuclear physics ; Computer science ; Computer security History and advancements in chemistry
Authors: Viktoriia Bakal | Оlga I. Gusliakova | Anastasia Kartashova | Мariia S. Saveleva | Polina A. Demina | Ilya O. Kozhevnikov | E. A. Ryabov | Daniil N. Bratashov | Ekaterina S. Prikhozhdenko
Source: Sensors (article, 2025-07-03)
Field: Materials Science — Materials Chemistry

Borohydride Synthesis of Silver Nanoparticles for SERS Platforms: Indirect Glucose Detection and Analysis Using Gradient Boosting In recent years, non-invasive methods for the analysis of biological fluids have attracted growing interest. In this study, we propose a straightforward approach to fabricating silver nanoparticle (AgNP)-coated non-woven polyacrylonitrile substrates for surface-enhanced Raman scattering (SERS). AgNPs were synthesized directly on the substrate using borohydride reduction, ensuring uniform distribution. The optimized SERS substrates exhibited a high enhancement factor (EF) of up to 10<sup>5</sup> for the detection of 4-mercaptobenzoic acid (4-MBA). To enable glucose sensing, the substrates were further functionalized with glucose oxidase (GOx), allowing detection in the 1-10 mM range. Machine learning classification and regression models based on gradient boosting were employed to analyze SERS spectra, enhancing the accuracy of quantitative predictions (R<sup>2</sup> = 0.971, accuracy = 0.938, limit of detection = 0.66 mM). These results highlight the potential of AgNP-modified substrates for reliable and reusable biochemical sensing applications. Borohydride ; Boosting (machine learning) ; Silver nanoparticle ; Nanoparticle ; Nanotechnology ; Materials science ; Chemistry ; Computer science ; Artificial intelligence ; Catalysis ; Organic chemistry Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications ; Electrochemical sensors and biosensors
Authors: Gulzar Ahmad | Sergey Saveliev | S. P. Fitzgerald | Marco G. Mazza | Andrew J. Archer
Source: arXiv (Cornell University) (preprint, 2025-09-29)
Field: Chemistry — Electrochemistry

Nonequilibrium statistics of barrier crossings with competing pathways Many biological, chemical, and physical systems are underpinned by stochastic transitions between equilibrium states in a potential energy. Here, we consider such transitions in a minimal model with two possible competing pathways, both starting from a local potential energy minimum and eventually finding the global minimum. There is competition between the distance to travel in state space and the height of the potential energy barriers to be surmounted, for the transition to occur. One pathway has a higher energy barrier to go over, but requires traversing a shorter distance, whereas the other pathway has a lower potential barrier but it is substantially further away in configuration space. The most likely pathway taken depends on the available time for the transition process; when only a relatively short time is available, the most likely path is the one over the higher barrier. We find that upon varying temperature the overall most likely pathway can switch from one to the other. We calculate the statistics of where the barrier crossing occurs and the distribution of times taken to reach the potential minimum. Interestingly, while the configuration space statistics is complex, the time of arrival statistics is rather simple, having an exponential probability density over most of the time range. Taken together, our results show that empirically observed rates in nonequilibrium systems should not be used to infer barrier heights. Non-equilibrium thermodynamics ; Rectangular potential barrier ; Measure (data warehouse) ; Probability distribution ; Distribution (mathematics) ; Space (punctuation) ; Potential energy ; Energy (signal processing) ; Probability density function ; Competition (biology) Electrochemical Analysis and Applications
Authors: Yiting Wang | Chiranjit Maiti | Fahim Faysal | Jayanta Bhusan Deb | Jihua Gou
Source: Journal of Composites Science (article, 2025-10-02)
Field: Materials Science — Ceramics and Composites

Synthesis and Characterization of YSZ/Si(B)CN Ceramic Matrix Composites in Hydrogen Combustion Environment Hydrogen energy offers high energy density and carbon-free combustion, making it a promising fuel for next-generation propulsion and power generation systems. Hydrogen offers approximately three times more energy per unit mass than natural gas, and its combustion yields only water as a byproduct, making it an exceptionally clean and efficient energy source. Materials used in hydrogen-fueled combustion engines must exhibit high thermal stability as well as resistance to corrosion caused by high-temperature water vapor. This study introduces a novel ceramic matrix composite (CMC) designed for such harsh environments. The composite is made of yttria-stabilized zirconia (YSZ) fiber-reinforced silicoboron carbonitride [Si(B)CN]. CMCs were fabricated via the polymer infiltration and pyrolysis (PIP) method. Multiple PIP cycles, which help to reduce the porosity of the composite and enhance its properties, were utilized for CMC fabrication. The Si(B)CN precursor formed an amorphous ceramic matrix, where the presence of boron effectively suppressed crystallization and enhanced oxidation resistance, offering superior performance than their counter part. Thermogravimetric analysis (TGA) confirmed negligible mass loss (≤3%) after 30 min at 1350 °C. The real-time ablation performance of the CMC sample was assessed using a hydrogen torch test. The material withstood a constant heat flux of 185 W/cm2 for 10 min, resulting in a front-surface temperature of ~1400 °C and a rear-surface temperature near 700 °C. No delamination, burn-through, or erosion was observed. A temperature gradient of more than 700 °C between the front and back surfaces confirmed the material’s effective thermal insulation performance during the hydrogen torch test. Post-hydrogen torch test X-ray diffraction indicated enhanced crystallinity, suggesting a synergistic effect of the oxidation-resistant amorphous Si(B)CN matrix and the thermally stable crystalline YSZ fibers. These results highlight the potential of YSZ/Si(B)CN composites as high-performance materials for hydrogen combustion environments and aerospace thermal protection systems. Thermogravimetric analysis ; Ceramic ; Combustion ; Composite number ; Ceramic matrix composite ; Hydrogen ; Coating ; Thermal stability Advanced ceramic materials synthesis ; Advanced materials and composites ; MXene and MAX Phase Materials
Authors: Б.А. Асматулаев | R. B. Asmatulaev | N B Asmatulayev | N. Surashov
Source: Bulletin of Kazakh Automobile and Road Institute (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Prospects for 21st-century nanotechnology for creating climate-resistant and environmentally friendly transport infrastructure This paper presents the results of fundamental laser research, experimental studies, and long-term monitoring of highways constructed using concrete based on belite road cements. Belite cements, containing 50–80% C2S, ensure up to 50 years of pavement durability without major repairs. Laser analysis revealed nanoscale colloidal calcium hydrosilicates (CSH) that enable nearly complete cement hydration and provide unique long-term material behavior: thixotropy (self-healing upon micro-damage) and rheopexy (strengthening under traffic and temperature variations). Monitoring of Kazakhstani concrete roads confirms continuous hardeningof belite-cement pavements over 35–46 years of operation, validating V. Michaelis’ 19th-century theory on colloidal mineral binders for the first time in practice.Comparative analysis shows that traditional Portland cement pavements (C3S up to 65%) last only 25–30 years due to partial hydration, leaving up to 40% “Young microconcrete”, which later hydrates and disrupts the crystalline structure. The study demonstrates that nanoscale colloidal CSH phases are key to long-term durability. Additionally, a newconcept for extending asphalt concrete service life is proposed: protecting bitumen from aging and reinforcing the colloidal structure with belite powder. Kazakhstan's long-term results (12–19 years without repair for nanostructured asphalt concrete) confirm the high potential of 21st-century nanotechnologies for climate-resistant road infrastructure. Belite ; Asphalt ; Durability ; Portland cement ; Service life ; Environmentally friendly ; Cement Magnesium Oxide Properties and Applications ; Innovations in Concrete and Construction Materials ; Asphalt Pavement Performance Evaluation
Authors: Lin Li | Lanjun Sun | Xiongfei Meng | Zhijian Liu | Shu-Fang Huang
Source: Research Square (preprint, 2025-12-04)
Field: Chemistry — Organic Chemistry

Rapid Assessment of Olive Oil Adulteration Using LIF Spectroscopy and a Comparative Study of Machine Learning Models. Olive oil ; Convolutional neural network ; Artificial neural network ; Pattern recognition (psychology) ; Reliability (semiconductor) ; Edible oil ; Vegetable oil ; Food products Edible Oils Quality and Analysis ; Spectroscopy and Chemometric Analyses ; Laser-induced spectroscopy and plasma
Authors: Chunyang Zhang | Yitao Si | Wenjia Gu | Dengwei Jing | Lili Zhang | Shidong Zhao | Liejin Guo | Maochang Liu
Source: Newton (article, 2025-05-23)
Field: Materials Science — Materials Chemistry

The role of orbital shape in polaron formation <h2>Summary</h2> Polarons can significantly affect the electrical properties of materials. However, the electrostatic interactions between electrons and ions within polarons create complex charge correlations in quantum many-body systems, posing critical challenges for understanding and controlling polaron formation. Here, we introduce a straightforward yet effective descriptor for polaron formation based on Coulomb's law, which quantifies the proportion of the density of states associated with orbitals exhibiting strong electrostatic coupling at the band edge. Compared to conventional approaches that rely on electron-phonon coupling strength, our method offers key advantages by considering atom-electron-scale details and maintaining straightforward efficiency. Significantly, it links the atomic configurations to the control of polaron formation, potentially aiding experimental efforts in material design based on atomic-level details. The generality and validity of this approach are demonstrated through the analysis of a variety of metal oxides. Polaron ; Condensed matter physics ; Materials science ; Physics ; Quantum mechanics ; Electron MXene and MAX Phase Materials ; Superconductivity in MgB2 and Alloys ; Acoustic Wave Resonator Technologies
Authors: Zahra Zare | Leila Mahmoodi | M. Reza Malayeri
Source: Scientific Reports (article, 2025-12-20)
Field: Materials Science — Biomaterials

Simulation and experimental study of calcium sulfate and barium sulfate scale formation and Inhibition in petroleum engineering Petroleum engineering could engage numerous challenges caused by sulfate mineral precipitation and deposition. This severe critical issue which could directly lead to production reduction, was investigated in this study. Accordingly, the precipitation, deposition, and inhibition of calcium and barium sulfate were scrutinized from the simulation and experimental perspectives. The simulation tools, PHREEQC and Aspen Plus, were first used to corroborate the results of the high-temperature (90 °C) standard static experimental tests conducted for calcium and barium sulfate precipitation and deposition phenomena. In the experimental phase of the inhibition study, folic acid was evaluated as a green scale inhibitor (SI) and compared to a phosphonate-based commercial SI regarding inhibition efficiency (IE%) and inhibition mechanisms. The findings indicated that folic acid reduced calcium and barium sulfate precipitation as much as 50.8% and 44.8% respectively at the specific critical mixing ratios through the crystal modification inhibition mechanism provided by scanning electron microscopy (SEM) analysis. Moreover, folic acid could perform effectively in the mitigation of calcium and barium deposition by 53.7% and 47.2% in the presence of 5 g of dolomite rock. However, a comparison of a commercial SI and folic acid showed that the commercial SI was weaker than folic acid for mitigation of sulfate deposition through the threshold inhibition mechanism. Barium sulfate ; Calcium ; Barium ; Precipitation ; Sulfate ; Deposition (geology) ; Magnesium Calcium Carbonate Crystallization and Inhibition ; Minerals Flotation and Separation Techniques ; Drilling and Well Engineering
Authors: A. L. Araújo | Pedro H. Sophia | F. Crasto de Lima | A. Fazzio
Source: npj Computational Materials (article, 2025-12-20)
Field: Materials Science — Materials Chemistry

A high-throughput framework and database for twisted 2D van der Waals bilayers Abstract Twisted two-dimensional van der Waals heterostructures provide a fertile ground for tailoring electronic and structural properties. However, their vast configurational space poses challenges for systematic study. Here, we introduce SAMBA, an open-source, high-throughput Python workflow that automates the generation, simulation, and analysis of twisted bilayers. Using the coincidence lattice method, we generate a comprehensive set of over 18,000 quasi-commensurable homo- and heterobilayer structures based on 63 experimentally reported monolayers, and perform DFT simulations on a growing subset. The resulting database includes symmetry, interlayer energetics, band alignment, and charge transfer. A detailed case study on graphene-jacutingaite illustrates the framework’s capabilities. This platform offers a robust foundation for data-driven discovery and the rational design of 2D materials with tunable properties. van der Waals force ; Python (programming language) ; Workflow ; Lattice (music) ; Parameter space ; Set (abstract data type) ; Electronic structure ; Charge (physics) 2D Materials and Applications ; Graphene research and applications ; Surface Chemistry and Catalysis
Authors: Ngesa Ezekiel Mushi | Regan Mahoo | Edward Rwegasila
Source: Discover Chemical Engineering (article, 2025-08-08)
Field: Materials Science — Biomaterials

Using nitro-oxidized cellulose nanofibrils from banana rachis to engineer fracture toughness in cementitious concrete matrix Concrete is a robust material under compressive load but lacks toughness, making it prone to brittle failure. In a recent study, researchers engineered concrete at the nano level using nitro-oxidized cellulose nanofibrils (NOCNF) to improve its plasticity. After curing for twenty-eight days, they found that adding a small amount of NOCNF significantly improved the concrete’s toughness. Specifically, the impact fracture energy increased by 70% with 0.1 wt% NOCNF, the flexural toughness increased by 93.3% with 0.5 wt% NOCNF, and the compressive toughness increased by 23.30% at the same concentration. Furthermore, adding 0.5% NOCNF led to a 79% decrease in thermal conductivity. Electron dispersive X-ray analysis revealed that the improved properties were due to the increased formation of calcium-silicate hydrates with NOCNF addition. The nanofibrils, with a diameter of 5 nm and a negative charge with a degree of oxidation of 0.455 mmol/g, probably interact well with cations from the clinker, enhancing the hydration process and filling micro- and nano-voids. This nanotechnology approach shows promise not only for strengthening concrete ductility but also for creating materials with multifunctional properties using an eco-friendly component found in nature. Cellulose ; Materials science ; Cementitious ; Composite material ; Fracture toughness ; Toughness ; Fracture (geology) ; Matrix (chemical analysis) ; Polymer science ; Cement ; Engineering ; Chemical engineering Advanced Cellulose Research Studies ; Innovative concrete reinforcement materials ; Concrete and Cement Materials Research