jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dania Mellah | Bertrand Fournier | Béatrice Nicolaı̈ | Nicolas Guiblin | Fabien Pascale | Pierre Fertey | Anne Spasojević-de Biré
Source: Crystal Growth & Design (article, 2025-01-02)
Field: Chemistry — Organic Chemistry

Exploring the Structural Diversity in a Series of Caffeine:Gallic Acid 1:1 Cocrystals with Different Ratios of Solvent and Water: Insight into Intermolecular Interactions in Crystal Packings The crystalline structures of five new caffeine and gallic acid cocrystals with a stoichiometry 1:1 (CAF-GAL•0H2O, CAF-GAL•0.5H2O form III, CAF-GAL•0.75H2O, CAF-GAL•1H2O•1MeOH and CAF-GAL•2MeOH) but different water and methanol ratios have been solved at low temperatures by single-crystal X-ray diffraction, and the cell parameters were followed as a function of temperature. All these systems contain stacked layers of planar molecules. Perpendicular to these layers linked via weaker interactions (π···π or weak hydrogen bonds), the expansion of the unit cell with temperature always appears relatively high. Inside the layers sustained by stronger hydrogen bonds, the thermal expansion is weaker. Three structures have common dimeric synthons and thus exhibit similar infinite chains of hydrogen bonds mostly perpendicular to each other (CAF-GAL•0H2O, CAF-GAL•0.5H2O form III, and CAF-GAL•0.75H2O), the synthons being different in the two methanol solvates (CAF-GAL•1H2O•1MeOH and CAF-GAL•2MeOH). Only two crystals shrink on heating in one direction (it is referred to as uniaxial negative thermal expansion NTE) and these structures are reported to exhibit caffeine disorder (CAF-GAL•0H2O, CAF-GAL•0.75H2O). In the disolvate (CAF-GAL•1H2O•1MeOH), the system shows zero thermal expansion (ZTE). The mechanisms behind these relatively unusual behaviors and the relationship between these solvate structures are discussed with the help of DFT intermolecular energy calculations. Intermolecular force ; Gallic acid ; Cocrystal ; Solvent ; Series (stratigraphy) ; Crystal (programming language) ; Crystallography ; Crystal engineering ; Chemistry ; Molecule ; Crystal structure ; Hydrogen bond ; Materials science ; Stereochemistry ; Chemical physics ; Supramolecular chemistry ; Organic chemistry ; Biology ; Computer science Chemical Thermodynamics and Molecular Structure ; Crystallization and Solubility Studies ; Crystallography and molecular interactions
Authors: Bilguun Mend | Youngjun Lee | Yong-Sik Chu
Source: Resources Recycling (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Influence of Controlled Cooling Rates on Clinker Microstructure and Phase Evolution with Machine Learning-Based Compressive Strength Prediction The effect of cooling rate on Portland cement clinker was studied using six regimes (2-100 C/min) after sintering at 1450 C.X-ray diffraction rietveld refinement and optical analyses revealed that slow cooling stabilized monoclinic-C 3 S and -C 2 S, while rapid quenching produced triclinic-C 3 S and -C 2 S, thereby reducing reactivity.A random forest model was used to predict compressive strength (R 2 = 0.92) based on phase and microstructure data.Moderate cooling (20-50 C/min) resulted in optimal strength and phase stability.The results indicate that controlled cooling governs clinker reactivity and data driven modeling enables reliable prediction of mechanical performance for sustainable, high-efficiency cement production. Microstructure ; Compressive strength ; Phase (matter) ; Clinker (cement) ; Compression (physics) Machine Learning in Materials Science ; Nanoporous metals and alloys ; Composite Material Mechanics
Authors: Yulei Wang | Xuexue Chang | Binbin Yuan | Hasret Can Gülen | Yuanyuan Cheng | Shan Chen | Lutz Ackermann
Source: ChemRxiv (preprint, 2025-05-16)
Field: Chemistry — Organic Chemistry

Late-stage meta C–H Diversifications with Ambiphilic ⍺-Bromoboronates: Versatile Access to Transformable meta-Boroalkyl Scaffolds The ruthenium-catalyzed meta-C−H alkylation is an increasingly powerful strategy in the arena of remote C−H activation. Currently, the synthesis utility of this strategy is compromised owing to its relatively narrow substrate scope and the challenging diversification of the alkylation products. To address these issues, we herein report a modular ruthenium-catalyzed meta-C−H functionalization with readily available ambiphilic ⍺-bromoboronates, providing expedient access to densely functionalized boronates. This remote activation was accomplished under exceedingly mild conditions, featuring high site-selectivity with ample substrate scope. The robustness was highlighted by the straightforward diversification of the thus-obtained alkylboronate esters, reflecting their transformative nature. Furthermore, the unprecedented installation of primary alkyl chains to the meta position of arenes was thus realized. Our approach proved amenable for the late-stage functionalization of a diverse array of structurally complex, biorelevant molecules. Stage (stratigraphy) ; Computer science ; Biology ; Paleontology Organoboron and organosilicon chemistry ; Boron Compounds in Chemistry ; Asymmetric Hydrogenation and Catalysis
Authors: Shafidah Shafian
Source: PaperAsia (article, 2025-07-17)
Field: Materials Science — Polymers and Plastics

Optical and Structural Analysis of Layer Thickness Effects on Transmission in Semitransparent Colorful Organic Photovoltaics Organic photovoltaics (OPVs) offer significant potential for aesthetic, architectural, and indoor applications due to their unique features such as lightweight structure, low toxicity, mechanical flexibility, and customizable optical properties. A persistent challenge in the development of semitransparent OPVs lies in achieving vivid, tunable coloration without altering the photoactive layer composition, which often complicates fabrication and impacts device performance. To address this, the present study introduces a strategy for precise color control in OPVs by integrating a metal–dielectric–metal (Ag/SnO2/Ag) optical filter into an inverted device structure comprising ITO, ZnO, PM6:Y6, MoO3, and Ag. Through numerical simulations based on the Transfer Matrix Method (TMM), the influence of layer thicknesses on optical transmission and color modulation is systematically examined. The dielectric SnO2 layer is found to play a pivotal role in determining the resonance conditions for transmitted light, thereby enabling interference-based control over perceived color. By adjusting the SnO2 thickness from 60 nm to 130 nm, a broad spectrum of vivid colors ranging from deep blue to green, yellow, orange, red, and magenta can be realized. Additionally, an Ag layer thickness of 25 nm is identified as the optimum for balancing high optical transparency with sufficient electrical conductivity. This method provides a scalable and material-independent solution for achieving color versatility in OPVs, eliminating the need to modify the absorber layer. The findings demonstrate the effectiveness of optical cavity design in enhancing both the aesthetic and functional aspects of semitransparent OPVs. Such an approach opens new avenues for integrating colorful, energy-harvesting surfaces into applications like building-integrated photovoltaics (BIPV), smart windows, and decorative or wearable electronics. Overall, this work underscores the importance of optical engineering in enabling multifunctional solar technologies that align with emerging energy and design demands. Materials science ; Optoelectronics ; Organic solar cell ; Fabrication ; Transparency (behavior) ; Dielectric ; Optical filter ; Photoactive layer ; Active layer ; Photovoltaics ; Layer (electronics) ; Optics ; Photovoltaic system ; Nanotechnology ; Computer science ; Solar cell ; Polymer solar cell ; Composite material ; Polymer ; Electrical engineering ; Engineering Conducting polymers and applications ; Thermal Radiation and Cooling Technologies ; Perovskite Materials and Applications
Authors: Corina Schimanofsky | Andreas Petritz | Boyuan Ban | Cristian Vlad Irimia | Rosarita D’Orsi | Cigdem Yumusak | Felix Mayr | Yasin Kanbur | Sunwoo Kim | Alessandra Operamolla | Klara M. Saller | Manuela Schiek | Yolanda Salinas | Oliver Brüggemann | Christian Teichert | Chunlin Xu | Bong Sup Shim | Clemens Schwarzinger | Barbara Stadlober | Niyazi Serdar Sariçiftçi | Mihai Irimia‐Vladu
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Natural dielectrics for organic field effect transistors: a study on resins derived from larch, spruce and Atlas cedar Pinaceae trees Three Pinaceae resins originating from trees of high industrial significance-European larch, European spruce, and Atlas cedar-were examined in this work. These resins exhibited ease of processing using ethyl alcohol solutions, exceptional film formation, and great dielectric qualities with measured breakdown fields in the range of 5-7.3 MV cm<sup>-1</sup>. Because their film surface was essentially trap-free, it was possible to fabricate organic field effect transistors that are hysteresis-free and have outstanding stability under 12-hour bias stress at working voltages below 10 V, with current retention approaching 90% of the original value and transfer curve recovery occurring within 90 minutes. These environmentally friendly materials, which are freely available, are a great option for applications aiming to produce sustainable electronics. Pinaceae ; Larch ; Atlas (anatomy) ; Environmental science ; Geology ; Botany ; Biology ; Pinus <genus> ; Paleontology Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Analytical Chemistry and Sensors
Authors: Qiaoxin Wang | Shouguo Zheng | Mengqing Qiu | Dan Hu
Source:  (article, 2025-02-21)
Field: Chemistry — Analytical Chemistry

Detection of pesticide residues by sensor arrays fused from SERS spectra of various substrates combined with deep learning In this study, a rapid, accurate and intelligent method for detecting pesticide residues was developed by sensor arrays fused from surface-enhanced Raman spectroscopy (SERS) spectra of various substrates combined with deep learning. First, spectral data of pesticide residues were collected using conventional substrates with various morphologies. Then, the sensor array is acquired using different fusion methods on the spectral data, specifically concatenation and parallel methods. Finally, the intelligent and precise detection of chlormequat chloride and paraquat is implemented in a regression model constructed through the sensor array combined with machine learning and deep learning. In this experiment, the lowest detection limits for chlormequat chloride and paraquat detected are 0.03 mg/L and 0.003 mg/L, respectively. The regression model which was constructed using the sensor arrays obtained from the concatenation fusion method combined with the MobileNet obtained the best prediction results, with the coefficients of determination of prediction of 0.9865 and 0.9846 for chlormequat chloride and paraquat, and root-mean-square errors of prediction of 0.2254 and 0.0174, respectively. Overall, the method we proposed achieves rapid, intelligent and accurate detection of chlormequat chloride and paraquat, with the advantages of low cost and simple operation, which has great application potential in trace detection of pesticide residues. Pesticide ; Pesticide residue ; Spectral line ; Materials science ; Computer science ; Nanotechnology ; Chemistry ; Biology ; Physics Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Shibin Eranhottu | Tijo Cherian | R. Mohanraju | N. Sharmila Devi | Jayalakshmi Sanal | Lalee Varghese | P Ambili | Mini Thomas | Fahmeeda Parveen P S | Willie J.G.M. Peijnenburg
Source: Journal of Genetic Engineering and Biotechnology (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Eco-friendly synthesis of silver nanoparticles from the leaf blades extract of seagrass Thalassia hemprichii: Multifunctional agents for biomedical and environmental applications The current study reports for the first time the synthesis of environmentally friendly silver nanoparticles (AgNPs) using leaf blades extract (THE) of seagrass Thalassia hemprichii. The AgNPs were described using several spectroscopic methods. The UV-visible spectral study of THE-AgNPs reported absorbance peak at 420 nm. The intrinsic stretching was seen in the FT-IR (Fourier transform infrared) spectrum inferring the presence and role of diverse functional species in the biological synthesis of AgNPs. The AgNPs reported uniform morphology, spherical shape and high stability validated by electron microscopic and zeta potential studies. The biosynthesized silver nanoparticles were employed in experiments including antibacterial, anti-diabetic (α-amylase (77%), α-glucosidase (78%) at 30 μg/ml, antioxidant (85-90%), anti-inflammatory (45-60%) properties and dye degrading properties. The antibacterial efficacy of silver nanoparticles was assessed against pathogenic species of Staphylococcus aureus and Escherichia coli reporting inhibitory zones of 13 ± 0.3 and 21 ± 0.2 mm, respectively comparable to the standard Gentamycin (22 ± 0.4 mm). The synthesized AgNPs demonstrated excellent dye degradation kinetics in non-photocatalytic dyes methyl orange (96 %; 30 min) and safranin O (95 %; 40 min) along with experimental reusability found to be satisfactorily upto 7 cycles. Silver nanoparticle ; Absorbance ; Zeta potential ; Antibacterial activity ; Seagrass ; Ultrapure water ; Methyl orange ; Orange (colour) Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanotechnology research and applications
Authors: Hiren S Patel | Vishnu A. Dabhi | Aditya M. Vora
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Advanced study of the electronic and thermoelectric properties of AEMSe compounds under compression and tensile strain This paper reports an in-depth investigation of the electrical and thermoelectric properties of alkaline earth metal selenide (AEMSe) compounds, such as BeSe, CaSe, SrSe, and BaSe, under various compression and tensile strain conditions. Materials science ; Strain (injury) ; Thermoelectric effect ; Ultimate tensile strength ; Compression (physics) ; Tensile strain ; Composite material ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Boron and Carbon Nanomaterials Research ; 2D Materials and Applications
Authors: Doyeop Kim | Jung-Woo Lee | Jihyun Lim | Sungjun Choi | Khimananda Acharya | Sang‐Ho Oh | Jaewhan Oh | Tula R. Paudel | Yongsoo Yang | Kitae Eom | Sunwoo Lee | Hyungwoo Lee
Source: Nature Communications (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Highly stable two-level current fluctuation in complex oxide heterostructures Two-level systems based on point defects in dielectric oxides offer promising entropy source for random number generators. The random telegraph noise (RTN) generated by the two-level systems is ideal for creating random bit-strings for advanced computing and cryptographic technologies. However, in classical oxide systems, RTN signals often suffer from instability due to undesired defect migration and metastable electronic states. Herein, we present a two-level quantum system based on SrRuO<sub>3</sub>/LaAlO<sub>3</sub>/Nb-doped SrTiO<sub>3</sub> heterostructure, which incorporates two different types of point defects, oxygen vacancies and antisite Ti defects. Temporal electron localization at antisite defects alters the energy levels of nearby oxygen vacancies through instantaneous Coulomb interaction, resulting in two-level current fluctuation across the interface. The RTN-like current signals exhibit high stability at room temperature. We utilize the stable two-level fluctuations to generate random bit-strings and confirm their applicability in practical stochastic machine learning algorithms for image super-resolution. This study provides a guideline for designing reliable entropy sources by exploiting the complementary interactions between cation and anion point defects in oxide-based electronic systems, essential for hardware-based random number generators. Current (fluid) ; Heterojunction ; Oxide ; Materials science ; Nanotechnology ; Optoelectronics ; Geology ; Oceanography Electronic and Structural Properties of Oxides ; Advanced Memory and Neural Computing ; Semiconductor materials and devices
Authors: Ahmad Tarraf | Koutaiba Kassem-Manthey | Saeed Mohammadi | Philipp Martin | Lukas Moj | Semih Burak | Eui-Kyun Park | Christian Terboven | Felix Wolf
Source: arXiv (Cornell University) (preprint, 2025-11-27)
Field: Materials Science — Materials Chemistry

When AI Bends Metal: AI-Assisted Optimization of Design Parameters in Sheet Metal Forming Numerical simulations have revolutionized the industrial design process by reducing prototyping costs, design iterations, and enabling product engineers to explore the design space more efficiently. However, the growing scale of simulations demands substantial expert knowledge, computational resources, and time. A key challenge is identifying input parameters that yield optimal results, as iterative simulations are costly and can have a large environmental impact. This paper presents an AI-assisted workflow that reduces expert involvement in parameter optimization through the use of Bayesian optimization. Furthermore, we present an active learning variant of the approach, assisting the expert if desired. A deep learning model provides an initial parameter estimate, from which the optimization cycle iteratively refines the design until a termination condition (e.g.,energy budget or iteration limit) is met. We demonstrate our approach, based on a sheet metal forming process, and show how it enables us to accelerate the exploration of the design space while reducing the need for expert involvement. Workflow ; Sheet metal ; Bayesian optimization ; Process (computing) ; Expert elicitation ; Key (lock) ; Expert system ; Product (mathematics) ; Engineering design process ; Optimal design Machine Learning in Materials Science ; Metal Forming Simulation Techniques ; Topology Optimization in Engineering
Authors: Tetsuya Takizawa | Yuto Nakazawa | Keisuke Kaneko | Yoshiyuki Shinozaki | Cheng Zhang | Takumi Kaneko | Hiroshi Murotani | Masayuki Takashiri
Source: Coatings (article, 2025-12-29)
Field: Materials Science — Materials Chemistry

High Thermoelectric Performance of Nanocrystalline Bismuth Antimony Telluride Thin Films Fabricated via Pressure-Gradient Sputtering Bismuth–telluride-based alloys are excellent thermoelectric materials for Peltier modules and thermoelectric generators (TEGs). Owing to the emergence of the Internet of Things (IoT), the demand for sensors has increased considerably and self-power supplies to sensors using TEGs are garnering attention. To apply TEGs to IoT sensors, the thermoelectric materials used must be sufficiently small and thin while exhibiting high thermoelectric performance. In this study, Bi0.5Sb1.5Te3 thin films were prepared using a pressure-gradient sputtering system. The obtained films exhibit a nanocrystalline structure with a significantly smooth surface and no preferred crystal orientation. Because the Bi0.5Sb1.5Te3 thin films exhibit a high Seebeck coefficient and low thermal conductivity, the in-plane dimensionless figure of merit is 0.98, which is one of the highest values reported for thermoelectric materials measured near 300 K. Furthermore, the phonon mean-free path is 0.19 nm, as estimated using the 3ω method and nanoindentation. This value is significantly smaller than the average crystallite size of the thin film, thus indicating that phonon scattering occurs more frequently via ternary-alloy scattering inside the crystallites than via boundary scattering at the crystallite boundaries. The results of this study can advance thin-film TEGs as a source of self-sustaining power for IoT systems. Thermoelectric effect ; Nanocrystalline material ; Thin film ; Seebeck coefficient ; Crystallite ; Thermoelectric materials ; Sputtering ; Figure of merit Advanced Thermoelectric Materials and Devices ; Topological Materials and Phenomena ; Phase-change materials and chalcogenides
Authors: Supriya Janga | U. V. Narayana Rao | Ashwin Raut | Nandan Kumar
Source: Journal of Advanced Research in Micro and Nano Engieering (review, 2025-05-30)
Field: Materials Science — General Materials Science

Critical Assessment of Geopolymer Properties for Structural Fire-Resistant Applications: A Critical Review Ensuring the fire safety of structures is paramount, and the emergence of geopolymers as an innovative substance with diverse applications has prompted an in-depth assessment of their potential to enhance structural fire resistance. This review article meticulously evaluates the properties of geopolymers exposed to elevated temperatures, categorizing them into microscopic, mesoscopic, and macroscopic scale dimensions. A notable observation is the chemical stability of geopolymers, contrasting with the breakdown experienced by hydration of regular Portland cement (OPC) goods. Geopolymer compressive strength has been discovered to be affected by changes in phase composition, including crystal development or dissolution, as well as changes within the geopolymer paste. These micro structural changes include crack development, changes in the structure of the pore, consolidation, fusing, and melting. In contrast to their Portland cement-based competitors, binders based on geopolymers by nature have higher fire resistance. This review attempts to provide a comprehensive agenda for future studies by synthesizing existing knowledge and identifying research gaps. Current challenges, such as susceptibility to cracking at high temperatures and variability in performance based on material formulation and curing techniques, will be crucial. This review aims to consolidate recent research findings on the behaviour of geopolymers under fire conditions, focusing on aspects such as fire resistance, thermal stability, the impact of composition and curing methods, and post-fire structural integrity. It is necessary to carefully construct the mix to provide notable organic steadiness, short capacity fluctuations, durability, and struggle to spalling. This article extensively discusses the impact of these factors. In summary, this review thoroughly explores the attributes and considerations essential for maximizing the geopolymer performance in enhancing fire-resistant structural integrity under various temperature conditions. Geopolymer ; Fire resistance ; Materials science ; Environmental science ; Forensic engineering ; Engineering ; Composite material ; Compressive strength Engineering and Material Science Research