jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anna Y. Gyurova | Ljubomir Nikolov | Elena Mileva
Source: Colloids and Interfaces (article, 2025-12-04)
Field: Materials Science — Biomaterials

Onset of Tectomeric Self-Assemblies in Aqueous Solutions of Three-Antennary Oligoglycines A detailed investigation of the structure–property relationships of three-antennary oligoglycines in aqueous solutions is performed. Two representatives of these substances are investigated: CH3C(-CH2-NH-Gly5)3 and CH3C(-CH2-NH-Gly7)3. The aim is to clarify the effect of molecular peculiarities and the concentration of the oligoglycines on bulk-solution performance and on adsorption-layer properties at the solution–air interface. This study is focused on the clarification of the conditions for the onset of bulk and interfacial supramolecular species in the aqueous environment. The presence of oligoglycine antennae attached to a common carbon-atom center allows the formation of highly coordinated intra- and intermolecular ‘click-clack’ interactions and presumes the possibility for the development of extended H-bonded networks, e.g., in the form of Polyglycine II motifs. A combined study protocol, including dynamic light scattering, profile analysis tensiometry, and microscopic thin-liquid-film techniques, is applied. The results allow the drawing of essential conclusions about the possible coupling mechanism of bulk and interfacial phenomena. The outcomes give grounds to advance the following hypothesis: due to the synchronized action of noncovalent interactions, three types of tectomeric structures may appear—dimers, gel-like elements, and disk-like supramolecular entities. Options for fine-tuning of the tectomer formation in aqueous solutions are presented, and possible application routes are outlined. Aqueous solution ; Supramolecular chemistry ; Intermolecular force ; Non-covalent interactions ; Coupling (piping) ; Intermolecular interaction ; Action (physics) Supramolecular Self-Assembly in Materials ; Surface Chemistry and Catalysis ; Surfactants and Colloidal Systems
Authors: Ankit Patidar | Gaurav Goel
Source: ArXiv.org (preprint, 2025-07-08)
Field: Materials Science — Polymers and Plastics

A Comprehensive MARTINI Coarse-Grained Framework for Phyllosilicate Clay/Polymer Nanocomposites: From Atomistic Validation to Mesoscale Insights Phyllosilicate clays have diverse applications in packaging industries and are found highly suitable for formulation, including thermoplastic starch (TPS), polyethylene (PE), or their combination. We developed CG MARTINI-3 parameters of the pyrophyllite using Lifshitz theory and experimental surface tension data. These initial bead assignments of pyrophyllite and periodic tetramethylammonium-montmorillonite (TMA-MMT) sheet were fine-tuned using optimal reproduction of structural, thermodynamic, and dynamic properties obtained via all-atom (AA) simulation of TPS with a periodic pyrophyllite sheet. These developed models predicted the correct AA radial distribution function and two-body excess entropy for polymer-sorbitol pairs, showcasing the robustness of the developed CG model in predicting the properties not used in parameterization. These composite simulations revealed acceleration (for pyrophyllite) or retardation (for TMA-MMT) of khun segment dynamics (compared to melt) with the depletion of polymer near the surface. The developed CG parameters were used to investigate the long-time behavior of TPS-polyethylene (PE) melt and their Cloisite-15A-based composite systems. The coordination number indicated compatibilization of the TPS-PE phase, achieved by binding TPS through its bare polar surface and PE via alkyl-mediated interactions, which consequently reduced the TPS-PE interfacial surface tension from 45 mN/m to 13.06 mN/m. Additionally, high TPS-clay coordination, sustained localization of clay at the TPS-PE interface, and clay aggregation observed in CG simulation closely agree with experimental observations. Further, the CG model effectively captured the clay-mediated variation in the overall morphology of the TPS-PE system and their direct impact on chain conformational properties, making this CG model highly suitable for a material design perspective. Pyrophyllite ; Surface tension ; Mesoscale meteorology ; Polymer ; Gloss (optics) ; Composite number ; Molecular dynamics ; Robustness (evolution) Polymer Nanocomposites and Properties ; Clay minerals and soil interactions ; Nanocomposite Films for Food Packaging
Authors: Arpit Sharma (3143652) | Wjdan Jogadi (21475855) | Man Kshetri (21475858) | Suha Alqarni (21475861) | Md Al Amin (20923805) | May Cheline (21475864) | Bishal Pokhrel (14636160) | Shirin Akter (721768) | Zexin Lin (9217230) | Jimin Park (1396840) | Jordan Solmen (21475867) | Jordan Caraway (21475870) | Megan Brattley (21475873) | Hao Shen (195461) | Yao-Rong Zheng (1323051)
Source: Figshare (article, 2025-06-04)
Field: Chemistry — Organic Chemistry

Click-Controlled Photo-Uncaging:Click-Assembly ofPlatinum-Based Photoactive Protecting Groups for Light-Triggered BioactiveMolecule Release We introduce click-controlled photouncaging, an innovative approach that synergizes click ligation with photocleavage to achieve biorthogonal, light-triggered bioactive molecule release across visible to near-infrared (NIR) wavelengths. Central to this approach is a novel amine protection and deprotection strategy utilizing Pt(IV) complexes. In this strategy, an azide-bearing clickable Pt(IV) moiety acts as a protecting group for amine-containing molecules (the ″cargo″) via a carbamate linkage. Subsequently, click ligation with a DBCO-tagged fluorescent antenna positions the antenna near the Pt(IV) core, transforming it into a photoactive protecting group (PPG) that can be fine-tuned to respond to visible or NIR light. When exposed to light, the antenna drives the photoreduction of the Pt(IV) linker, triggering deprotection and subsequently releasing the cargo molecule. To validate this approach, three Pt(IV) complexes were synthesized featuring amine-containing fluorescent reporters (coumarin, BODIPY) and a therapeutic molecule (Exatecan), and their functionality was validated in solution and cell cultures. Overall, this work introduces a novel, user-friendly, and versatile chemical tool for bioorthogonal, light-controlled activation of molecules in complex biological environments. Moiety ; Linker ; Molecule ; Small molecule ; Amine gas treating ; Fluorescence ; Antenna effect ; Click chemistry Click Chemistry and Applications ; Photochromic and Fluorescence Chemistry ; Nanoplatforms for cancer theranostics
Authors: Aline de Souza Bozzi | Rita C. O. Sebastião | Willian R. Rocha
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Understanding the excited state decay mechanism of complex systems: a general first-order kinetic model In this work, we have proposed and evaluated a first-order kinetic model to describe the excited-states dynamics of molecules as a computationally cheaper alternative to describe and understand the photophysical profile of large systems. The method is based on calculating the radiative and nonradiative rate constants of all photophysical processes of a collection of crucial low-lying excited states and modeling the decay over time using a first-order kinetic model. We have successfully applied the method to the [Ru(bpz)<sub>3</sub>]<sup>2+</sup> (bpz = 2,2'-bipyrazyl) complex as a case study, obtaining good results. By employing this first-order kinetic model, it is possible to simulate the time-dependent decay process and the evolution of the excited-state population, revealing not only the primary deactivation pathway but also secondary states that contribute to the overall decay mechanism, highlighting alternative channels that may lead to photochemical side products. This approach provides a computationally efficient yet accurate method for studying more intricate systems relevant to photoinduced processes. It enhances the understanding of these compounds and offers guidance for fine-tuning their chemical and structural properties for targeted applications. Kinetic energy ; Excited state ; Work (physics) ; Mechanism (biology) ; Statistical physics ; Order (exchange) ; State (computer science) ; Molecule ; Physics ; Chemical physics ; Computational chemistry ; Chemistry ; Biological system ; Computer science ; Thermodynamics ; Classical mechanics ; Atomic physics ; Quantum mechanics ; Algorithm Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Tomáš Přibyl | Karel Škoch | Dmytro Bavol | Ivana Křížová | Jaroslav Zelenka | Tomáš Ruml | Kamil Lang | Kaplan Kirakci
Source: Journal of Materials Chemistry B (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Modulating the anti-cancer photodynamic efficiency of molybdenum-iodide nanoclusters <i>via</i> ligand design Ligand-stabilized metallic nanoclusters are emerging as promising agents for photodynamic therapy (PDT). This study explores how precisely tailored ligands can optimize the anti-cancer PDT efficiency of molybdenum-iodide nanoclusters. Utilizing click chemistry, we synthesized a series of triazolate-capped nanoclusters by reacting Na<sub>2</sub>[Mo<sub>6</sub>I<sub>8</sub>(N<sub>3</sub>)<sub>6</sub>] with dibenzo[<i>a</i>,<i>e</i>]cyclooctyne (DBCO) derivatives. Dynamic light scattering and luminescence measurements confirmed that the bulky DBCO moieties effectively stabilized the nanoclusters in aqueous media, while the appended side chains dictated their colloidal behavior and photosensitizing capabilities. <i>In vitro</i> experiments with HeLa cancer cells revealed that the side chain's nature critically influences cellular uptake and phototoxicity. Positively charged nanoclusters exhibited enhanced cell membrane interactions and potent phototoxic effects, whereas negatively charged counterparts displayed reduced internalization and diminished PDT efficacy. Notably, the nanoclusters maintained consistent phototoxicity even after prolonged exposure to aqueous media, demonstrating the robust stability conferred by the DBCO ligands. These results higlight the potential for fine-tuning molybdenum-iodide nanocluster properties to optimize PDT applications, achieving a delicate balance between water stability, cellular interaction, and phototoxicity, thereby isolating key parameters that govern PDT efficiency. Nanoclusters ; Molybdenum ; Ligand (biochemistry) ; Iodide ; Materials science ; Photochemistry ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Metallurgy ; Receptor Inorganic Chemistry and Materials ; Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Ruomu Chang | Ming Yang | Lingli Zuo | Jinxi Yu
Source:  (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

Development and Application of Precision Forming Process Database To address critical challenges in global manufacturing transformation-including fragmented material and process data, complex parameter coupling, and reliance on empirical design-the study developed a multi-process precision forming database and its intelligent application system. Built on MySQL 8.0 architecture with FastAdmin management framework, the system establishes a closed-loop data ecosystem covering “material properties-process parameters-product quality”, encompassing diverse materials (metal/non-metal) and manufacturing methods (additive, equivalent material, subtractive). Key features include full-process quality control, cross-platform data integration, intelligent parameter extraction, multi-account tiered management, and data privacy protection, supporting material grade correlation queries and modular expansion. Leveraging accumulated case data, the research team developed a process prediction model on NVIDIA A30 GPU using GLM-4-9B as the base architecture through LoRA lightweight fine-tuning. Validation results demonstrate robust modeling of intrinsic correlations between ‘part type’ and ‘process metrics’. correlations. Real-time data-model interaction enables automatic parameter retrieval, input generation, and prediction output. This study provides foundational support for digital management and intelligent design in precision forming processes, with subsequent efforts focusing on data standardization and optimization of model adaptability to complex scenarios. Standardization ; Modular design ; Process (computing) ; Key (lock) ; Adaptability ; Architecture ; Data integration ; Data modeling ; Data management Machine Learning in Materials Science ; Additive Manufacturing Materials and Processes ; Manufacturing Process and Optimization
Authors: Xue Zhang (166886) | Jing Qiao (671706) | Na Wu (240778) | Gongming Xin (16734372) | Shengying Yue (20509965) | Xinyu Ma (1875817) | Fei Pan (255667) | Zhihui Zeng (4422352) | Jiurong Liu (2402671)
Source: Figshare (article, 2025-07-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Conductive Bimetal–OrganicFrameworks withVolcano-Type Fine-Tuned Dielectric Properties for ElectromagneticWave Absorption Inherently conductive metal–organic frameworks (cMOFs) deliver significant potential for tailoring charge transport characteristics in functional applications. Herein, we synthesize a bimetallic NiCu-HHTP cMOF with precisely controllable interlayer spacing, enabling fine-tuning of the charge transport, electronic band structure, and dielectric properties. By exploiting differences in self-polarization effects between active ions, NiCu-HHTP exhibits an inverted volcano-type interlayer spacing variation through controlled modulation of ion proportions and produces volcano-type tunable dielectric properties. At an optimal Ni/Cu ratio, the bimetallic cMOFs demonstrate an optimal dielectric performance, which enables synergy between an efficient attenuation coefficient and optimal impedance matching. Consequently, Ni3Cu1-HHTP could harvest a minimum reflection loss of −70.3 dB and an effective absorption bandwidth of 5.12 GHz. This study clarifies mechanisms of microstructure–function correlations in bimetallic cMOFs and provides a protocol for precise modulation of interlayer spacing and electronic band structure in cMOF-based electromagnetic wave materials. Electrical conductor ; Dielectric ; Bimetallic strip ; Attenuation ; Bandwidth (computing) ; Dielectric absorption ; Reflection coefficient ; Electrical impedance ; Reflection (computer programming) Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Advanced Antenna and Metasurface Technologies
Authors: Qian Wan | Zilong Wang | Jingwen Zhou | Wanting Wang | Ziheng Geng | Jiachen Liu | Ran Cao | Minghui Cheng | Chang Lu
Source: ArXiv.org (preprint, 2025-09-25)
Field: Materials Science — Materials Chemistry

SoM-1K: A Thousand-Problem Benchmark Dataset for Strength of Materials Foundation models have shown remarkable capabilities in various domains, but their performance on complex, multimodal engineering problems remains largely unexplored. We introduce SoM-1K, the first large-scale multimodal benchmark dataset dedicated to evaluating foundation models on problems in the strength of materials (SoM). The dataset, which contains 1,065 annotated SoM problems, mirrors real-world engineering tasks by including both textual problem statements and schematic diagrams. Due to the limited capabilities of current foundation models in understanding complicated visual information, we propose a novel prompting strategy called Descriptions of Images (DoI), which provides rigorous expert-generated text descriptions of the visual diagrams as the context. We evaluate eight representative foundation models, including both large language models (LLMs) and vision language models (VLMs). Our results show that current foundation models struggle significantly with these engineering problems, with the best-performing model achieving only 56.6% accuracy. Interestingly, we found that LLMs, when provided with DoI, often outperform VLMs provided with visual diagrams. A detailed error analysis reveals that DoI plays a crucial role in mitigating visual misinterpretation errors, suggesting that accurate text-based descriptions can be more effective than direct image input for current foundation models. This work establishes a rigorous benchmark for engineering AI and highlights a critical need for developing more robust multimodal reasoning capabilities in foundation models, particularly in scientific and engineering contexts. Benchmark (surveying) ; Foundation (evidence) ; Schematic ; Visual language ; Visualization ; Visual modeling Machine Learning in Materials Science ; Fatigue and fracture mechanics ; X-ray Diffraction in Crystallography
Authors: L. H. Cao | Xueman Lin | Jiaxin Cao | Guixiang Peng | Yang Zhang | Shunhua Zhang | Yong-li Ma | Jianbin Zhu | Wenhua Zhang | Fei Xia | Zhiyong Xu | Xue Hou
Source: Journal of Electronic Materials (article, 2025-06-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sodium Camphor Sulfonate-Enabled High-Performance and Binder-free Graphene-based Supercapacitor Camphor ; Graphene ; Supercapacitor ; Sulfonate ; Sodium ; Materials science ; Chemistry ; Chemical engineering ; Nanotechnology ; Metallurgy ; Organic chemistry ; Electrochemistry ; Electrode ; Engineering Supercapacitor Materials and Fabrication ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Corentin Boulogne | Gaëlle Cogneaux | Paul Hoschtettler | Marie‐Christine Averlant‐Petit | Loïc Stefan | Carole Gardiennet | Sabine Bouguet‐Bonnet
Source: Magnetic Resonance in Chemistry (article, 2025-11-14)
Field: Materials Science — Biomaterials

Temperature Effect on Supramolecular Hydrogel Gelation Process: A High‐Resolution and Fast‐Field Cycling NMR Study Peptide-based supramolecular hydrogels are well known for their biocompatibility and the various range of applications in biotechnologies. The grafting of nucleobases along with the multicomponent approach allows a fine tuning of the hydrogel properties to match new uses. Such adjustments rely on a precise understanding of the material at the atomic level, and nuclear magnetic resonance (NMR) spectroscopy is a tool of choice for soft matter study. High-resolution NMR and fast-field cycling NMR relaxation can be used to investigate the hydrogel gelation process through the study of the gelator signal and the water dynamical behavior along the gelation time. NMR dispersion profiles can also bring insights into the presence of different water pools and their mobility inside the hydrogel matrix by modeling dispersion curves and extracting correlation times. Measurements were performed at two different temperatures, 295 K and 313 K. Examining the effect of temperature provides insight into the mechanism underlying the transition from solution to gel. This approach highlights not only how an increase in temperature influences the gelation process but also how it affects solvent dynamics within the gelator structure. Self-healing hydrogels ; Supramolecular chemistry ; Nuclear magnetic resonance spectroscopy ; Dispersion (optics) ; Proton NMR ; Biocompatibility ; Soft matter ; Transverse relaxation-optimized spectroscopy ; Relaxation (psychology) Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Supramolecular Chemistry and Complexes
Authors: D. Karpenkov | Rodion A. Makarin | A. Yu. Karpenkov | Andrey Korotitskiy | Т. А. Свиридова | M. V. Zheleznyi
Source: Physics and Chemistry of Materials Treatment (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

LaFe13 – xSix compounds non-destructive hydrogenation approaches development Solid-state magnetic cooling is proposed as a more reliable, environmentally friendly and energy-efficient alternative to gas-compression cooling. Among the rich variety of approaches to increase the cooling capacity of magnetic refrigerators, the use of multistimulus cycles stands out due to the more efficient utilisation of the interpole space of the magnetic system. The implementation of multistimulus cooling cycles implies the simultaneous impact of a magnetic field, which induces a phase transition in the refrigerant, and an external mechanical stress, which allows a fine tuning of the Curie temperature of the magnetocaloric material. A balance between mechanical (strength) and magnetic (adiabatic temperature change) characteristics is crucial. However, hydrogenated samples of the La(Fe, Si)13 alloys, which have a phase transition temperature near room temperature, are brittle. In this work we have tested the hydrogenation regimes that allow us to achieve the required values of compressive strain strength for successful application of samples of this family of materials in multistimulus magnetic cooling cycles. By direct measurements of the magnetocaloric effect and stress-strain curves for cast and hydrogenated LaFe11.6 – xSi1.4 (x = 0 – 3) alloys, the optimum content of the reinforcing phase of the solid solution of iron substitution by silicon in the bcc lattice was determined. Chemistry Magnetic and transport properties of perovskites and related materials ; Magnetic Properties of Alloys ; Chalcogenide Semiconductor Thin Films
Authors: Zhongbao Han (11023429) | Zhongyu Zhao (6285668) | Meiyun Pan (21093723) | Yimeng Qi (21093726) | Liyan Liu (186792) | Dan Wang (34472) | Zhan Yu (36105)
Source: Figshare (article, 2025-04-15)
Field: Chemistry — Spectroscopy

Rapid Screening of Illicit Drugs from Biofluid viaDried Blood/Urine Spot and Ultrasonic Desorption-Assisted Low-TemperatureArc Plasma Ionization Mass Spectrometry A novel method for rapid and sensitive illicit drug screening in biofluids has been developed by employing a paper-based sample collection coupled with ultrasonic desorption-assisted low-temperature plasma ionization mass spectrometry (PBS-LTPI-MS). For optimization, key experimental parameters, such as geometry coordinates, angle, and plasma intensity, were fine-tuned using ketamine as the representative analyte. The redissolution process, which encompasses the use of organic solvents and sample collection paper, underwent an evaluation to establish conditions conducive to efficient ionization. The proposed method demonstrated excellent analytical performance, with linear ranges exceeding <i>R</i><sup>2</sup> > 0.99, limits of detection ranging from 10 to 20 ng mL<sup>–1</sup>, and impressive recovery rates exceeding 91.16% in complex biofluid matrixes. Spiked recovery experiments revealed strong matrix tolerance and reliable performance, even in the presence of illicit drug mixtures. The robustness of the sampling device under varying storage temperatures and durations further confirmed the method’s suitability for point-of-care testing and large-scale sample collection. With the ability to analyze samples within a mere 3 s, high-throughput potential, and environmental robustness, this method stands out as an invaluable instrument for rapid illicit drug screening and forensic analysis. Mass spectrometry ; Sample preparation ; Analytical Chemistry (journal) ; Drug detection ; Ionization ; Plasma ; Illicit drug ; Sample (material) Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Analytical chemistry methods development