jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jeong
Jae Lee (1572901) | Han Gyeom Son (21638506) | Kwanyong Jeong (9917518) | Su Bin Roh (21638509) | Sunil Kwon (16838051) | Soo Min Kim (1580188) | Ji Hui Seo (5210804) | Pyung Soon Kim (1973122) | Jungkyu Choi (1618039) | Ji Hoon Park (179579)
Source: Figshare (article, 2025-07-01)
Field: Chemistry — Inorganic Chemistry

The Potential ofMethyl Groups: Can Methyl GroupsUnlock Reactivity Limitations of the Acceptorless Dehydrogenationof N‑Heterocycles? We systematically investigated how the position of the methyl group in methylpiperidine/methylpyridine (MPI/MPY) pairs governs its acceptorless dehydrogenation reactivity through three perspectivesthermodynamics, kinetics, and adsorption. Among the MPI isomers, 2-MPI shows the highest conversion of 97.5% and a fast reaction rate of 1.39 g<sub>H<sub>2</sub></sub> g<sub>Pd</sub><sup>–1</sup> min<sup>–1</sup>. Thermodynamically, a 2-positioned methyl group lowers the dehydrogenation enthalpy and raises the reaction entropy, enhancing overall spontaneity and enabling near-equilibrium conversion. Kinetically, the 2-methyl group decreases the activation energy for dehydrogenation and slows reverse hydrogenation, thereby boosting the overall reaction rate. From an adsorptive standpoint, it allows the product, MPY, to bind more weakly to the Pd catalyst, mitigating product inhibition that otherwise deactivates catalytic sites at high conversion. By contrast, 3-MPI and 4-MPI have lower thermodynamic spontaneity, higher activation energies, and stronger product inhibition, ultimately reducing their dehydrogenation reactivity. These findings reveal how a seemingly minor structural changethe repositioning of a single methyl groupcan markedly influence the enthalpy–entropy balance, activation barriers, and catalyst deactivation under solvent-free, pressurized conditions. Our integrated approach illustrates that fine-tuning the substitution position offers a powerful molecular design lever for maximizing hydrogen release and minimizing inhibitory effects in liquid organic hydrogen carrier systems. Dehydrogenation ; Reactivity (psychology) ; Methyl group ; Catalysis ; Enthalpy ; Hydrogen ; Activation energy ; Product inhibition Asymmetric Hydrogenation and Catalysis ; Metalloenzymes and iron-sulfur proteins ; Carbon dioxide utilization in catalysis
Authors: Chaitanya Dixit Dornala | Keerthi Gurushanth | Sri Ramchandra Magam | Hania Zainab Bhatti
Source:  (article, 2025-10-25)
Field: Materials Science — Biomaterials

Biodegradable Implants and In-Situ Forming Systems: Advances in Sustained and Localized Drug Delivery Biodegradable implants and in-situ gels are transforming drug delivery by enabling precise, localized, and sustained release of medications while naturally breaking down into harmless byproducts in the body. Unlike traditional treatments requiring frequent dosing or invasive removal surgeries, these systems improve patient comfort and adherence by reducing side effects and minimizing procedural risks. Biodegradable implants are compact devices, often inserted through minimally invasive methods, designed to deliver drugs or support tissue healing over extended periods. In-situ gels start as liquids and rapidly transition to gels in response to body temperature, pH, or other triggers, ensuring that drugs remain at the target site longer for improved effectiveness. Recent advancements in smart polymers, biosensing technology, and innovative manufacturing methods such as 3D and 4D printing are enabling highly personalized and adaptive therapies tailored to individual patients. The incorporation of nanotechnology further enhances these platforms by improving drug targeting, tissue integration, and controlled responsiveness to physiological signals. These technologies have made significant clinical strides across oncology, ophthalmology, orthopaedics’, cardiovascular medicine, and nerve repair. However, challenges remain in fine-tuning degradation rates, ensuring mechanical stability, achieving consistent formulation performance, and meeting stringent regulatory requirements. Addressing these issues through interdisciplinary collaboration and rigorous evaluation is crucial for their widespread clinical adoption. Looking ahead, biodegradable implants and in-situ gels are poised to revolutionize personalized medicine by seamlessly combining structural support with smart, site-specific drug delivery. Together, they offer the potential for less invasive, more effective, and patient-centred treatments, improving outcomes and quality of life across diverse medical fields worldwide. Drug delivery ; Biocompatible material ; Drug ; Targeted drug delivery ; Personalized medicine ; Biomimetic materials ; Minimally invasive procedures biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Li Xu | Li Zhang | Kaiming Chen | Xie jingyi | Linlin Wang | Yu Chen | Tingfeng Shao | Jun Hu
Source:  (article, 2025-12-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Multi-Factor Fusion Network With Transfer Learning for Magnetic Core-Loss Prediction Accurate prediction of magnetic core loss is crucial for evaluating and optimizing magnetic components in power converters. However, many models struggle to capture coupled relationships among flux density, frequency, temperature, and waveform, which limits generalization. This paper proposes a multi-factor fusion network comprising a Transformer encoder for single-cycle flux-density features and a fusion-projection head that aligns environmental scalars (temperature, frequency) with encoded representations for sequence-to-scalar regression. For unseen materials, we adopt transfer learning with multi-stage fine-tuning to adapt a model pretrained on known materials. Experiments on public (MagNet) data and laboratory measurement datasets with limited samples for soft-ferrite cores under zero DC bias show that, compared with LSTM and plain Transformer baselines, the proposed approach yields lower mean relative error (MRE) and 95th-percentile error, and maintains stable accuracy on unseen materials within the studied operating regime, demonstrating practical value for engineering applications. Artificial neural network ; Fusion ; Transfer of learning ; Transfer (computing) ; Noise (video) ; Sensor fusion Magnetic Properties and Applications ; Magnetic properties of thin films ; Magnetic Field Sensors Techniques
Authors: Boyuan Chen | Jianan Liu | Ying Liu | Lingmei Liu | Ying Xie | Zhibin Li | Baojiang Jiang
Source: Chemical Engineering Journal (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Stabilizing Atomically Dispersed Copper in 6-MRs of SAPO-34 for Superior Low-Temperature NH3-SCR Activity and Poisoning Resistance Catalysis ; Copper ; Dispersion (optics) ; NOx ; Hydroxide ; Economies of agglomeration ; Work (physics) ; Nanoparticle Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: D. Tarí | Christian Nordhorn
Source:  (article, 2025-04-06)
Field: Materials Science — Ceramics and Composites

A Methodology for Identifying Capillary Underfill Optimized Material Properties Complex semiconductor device architecture, requires memory, processing, and other electronics components packaged together leading to larger package size and more challenging stress distribution for reliability performance. Modeling can help understand and address the semiconductor packaging challenges, also by introducing novel material modeling techniques which assist in fine tuning the material properties required for reliable packaging. These new techniques are suitable for applications of Capillary Underfill (CUF) materials that are a family of materials which provide support to solder connections and help improve the fatigue life of advanced packages. This work proposes a method to create freely designable virtual viscoelastic material models. These material models are incorporated into a finite element modeling strategy of a flip chip Ball Grid Array (BGA) package. A comprehensive Design of Experiment (DOE) using the finite element model covers the design space for possible CUF materials. A Response Surface Method (RSM) connects material properties input to the model response predicted by the finite element analysis. The effect of different material properties on the model outputs are studied. As a final step, optimized CUF material properties are proposed based on output objectives. Flip chip ; Capillary action ; Materials science ; Computer science ; Composite material ; Adhesive Advanced ceramic materials synthesis
Authors: Hadi S. Al-Lami | Ali Qassim Abdullah | Sara Hikmet Mutasher
Source: Journal of Umm Al-Qura University for Applied Sciences (article, 2025-10-09)
Field: Materials Science — Polymers and Plastics

Thermal and optical properties of characterized plasticized chitosan films Plasticizer ; Chitosan ; Crystallinity ; Fourier transform infrared spectroscopy ; Diethylene glycol ; Chitin ; Curing (chemistry) ; Glycerol Polymer Science and PVC ; Polymer Nanocomposites and Properties ; biodegradable polymer synthesis and properties
Authors: Karima Bouguermouh | Mohamed Habibi | Amal Megdich | Luc Laperrière | Daniel Monplaisir
Source: Journal of Composites Science (article, 2025-11-20)
Field: Materials Science — Biomaterials

Four-Dimensional Printing of Auxetic Structures Using Nanocellulose-Reinforced PLA/PETG Blends This study explores the development of 4D-printed smart structures based on PLA/PETG (75/25) polymer blends reinforced with nanocellulose (0–3 wt%), processed using fused filament fabrication (FFF). Both conventional U-shaped specimens and anti-tri-chiral auxetic architectures were fabricated to evaluate the effects of nanocellulose on mechanical performance and shape memory behavior. Tensile tests demonstrated that nanocellulose reinforcement enhanced both strength and stiffness, with the highest values observed at 2 wt% (tensile strength of 56 MPa and Young’s modulus of 3.3 GPa). In standard U-shaped samples, all compositions showed excellent shape fixity and recovery (100%). For auxetic structures, shape memory behavior and deformation response varied with nanocellulose content. Notably, 2 wt% nanocellulose yielded the highest shape recovery ratio (90.8%) and fixity (99.8%), indicating improved elasticity and structural responsiveness. Meanwhile, 1 wt% nanocellulose resulted in the highest energy absorption and more controlled deformation under compression, suggesting enhanced energy dissipation and stress distribution. A slight decrease in performance at 3 wt% is attributed to nanocellulose agglomeration and reduced polymer chain mobility. These findings highlight nanocellulose as a multifunctional additive that enables fine-tuning of mechanical and functional properties in 4D-printed structures. Depending on the intended application whether focused on energy absorption, mechanical strength, or shape recovery nanocellulose content can be strategically adjusted. This approach opens pathways for designing responsive materials suited for biomedical engineering, adaptive devices, and advanced environmental technologies. Nanocellulose ; Auxetics ; Ultimate tensile strength ; Fabrication ; Polymer ; Deformation (meteorology) ; Modulus ; Elastic modulus ; Nanocomposite Advanced Cellulose Research Studies ; Cellular and Composite Structures ; Polymer Foaming and Composites
Authors: Vishwaraj Naik Parrikar | Rakshith Boranna | Suman Pahal | Chandrika Thondagere Nataraj | Ravi Prasad K. Jagannath | Prashanth Gurusiddappa R | Shivananju Bannur Nanjunda
Source: Communications Chemistry (article, 2025-07-19)
Field: Materials Science — Surfaces, Coatings and Films

Sub-nanometer scale investigation of polyelectrolyte adsorption and desorption processes using etched fiber Bragg grating technique Polyelectrolyte multilayer (PEM) thin films, fabricated at nano-scale by Layer-by-Layer (LbL) self-assembly techniques, have diverse nanotechnology applications. Precise thickness measurement during layer buildup is crucial in controlling the thickness. In this work, we present a novel optical measurement technique for in-situ analysis of the PEM film build-up by utilizing Etched Fiber Bragg Gratings (EFBG)-based sensors to quantify the deposited thickness. PEM films were deposited over EFBG by alternative deposition of weak polyelectrolytes Poly(allylamine hydrochloride)(PAH) and Poly(acrylic acid)(PAA) with quantitative analysis of adsorption and desorption steps at varying pH conditions. Further, the desorption process was observed in detail at the sub-nanometer scale, with PAA exhibiting a linear desorption while PAH follows an exponential desorption. This validates the inter-diffusive behavior of the low molecular weight polyelectrolytes during the PEM buildup, not only during the adsorption process but also during the desorption process. Thus, EFBG could be utilized as a precision tool to extract fundamental information during individual PEM layer build-up, thereby fine-tuning the nano-scale architecture of multilayers. Polyelectrolyte ; Nanometre ; Materials science ; Adsorption ; Desorption ; Fiber ; Polyelectrolyte adsorption ; Fiber Bragg grating ; Optics ; Optoelectronics ; Composite material ; Polymer ; Chemistry ; Physics Polymer Surface Interaction Studies ; Surface Modification and Superhydrophobicity ; Nanofabrication and Lithography Techniques
Authors: Padmini Moorthy | Sakthivel Kaliyaperumal | Tim Albrecht | Karthik Kiran Sarigamala
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Harnessing plasmonic charge dynamics for next-generation battery chemistries Plasmonic nanostructures have gained prominence as versatile materials capable of enhancing light-matter interactions at the nanoscale, providing pathways to accelerate charge transfer, modulate interfacial reactions, and overcome intrinsic kinetic limitations in energy storage systems. This review critically examines the integration of localized surface plasmon resonances (LSPRs) into plasmon-assisted batteries and hybrid supercapacitors. We discuss key material design strategies, emphasizing how nanoscale architecture and compositional tailoring from traditional noble metals to advanced heterostructures, enable fine-tuning of optical and electronic properties to optimize electrochemical responses. The fundamental mechanisms of hot-carrier generation, near-field enhancement, and synergistic light-electric field effects are explored, with particular focus on their roles in facilitating selective redox processes and enhancing catalytic efficiency. Furthermore, we discuss how controlled plasmonic excitation can access distinct chemical pathways by adjusting resonance energies, offering new opportunities for plasmon-driven reactivity at electrode surfaces. Advanced characterization techniques, including operando electrochemical spectroscopic and microscopic methods coupled with surface plasmon resonance (SPR), are highlighted as powerful tools for elucidating dynamic interfacial processes and energy transfer mechanisms. The review concludes by outlining major challenges and exploring how plasmonic approaches can be leveraged to advance light-responsive energy storage beyond conventional lithium-based systems. Plasmon ; Nanotechnology ; Charge (physics) ; Battery (electricity) ; Dynamics (music) ; Materials science ; Chemistry ; Chemical physics ; Optoelectronics ; Physics Quantum Dots Synthesis And Properties ; Gold and Silver Nanoparticles Synthesis and Applications ; Electron and X-Ray Spectroscopy Techniques
Authors: Barkha Rani | Sourav Ghosh
Source: Physica Scripta (article, 2025-09-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of electrolytes for enhanced performance of MnFe<sub>2</sub>O<sub>4</sub> nanoparticles-based supercapacitor electrode Abstract Fine-tuning both material design and electrolyte interactions is crucial in the race to develop next-generation supercapacitors. Here, we unveil a solvothermal route to engineer MnFe 2 O 4 nanoparticles (NPs) with tailored electrochemical properties. Structural and morphological analyses confirm the formation of well-defined MnFe 2 O 4 NPs, primed with abundant electroactive sites for superior charge storage. When tested in 3.5 M KOH, these NPs delivered a specific capacitance of 817 F g −1 at 2.5 A g −1 . Comparative studies with LiOH, NaOH, and KOH showed that ionic mobility strongly influences performance with K + enabling fastest ion transport and superior charge storage. XPS analysis confirmed Mn 2+ and Fe 3+ oxidation states, linking surface chemistry to electrochemical behavior. An asymmetric device with activated carbon as the negative electrode and MnFe 2 O 4 NPs as the positive electrode delivered 320 mF g −1 at 0.07 A g −1 , retained 185 mF g −1 at 0.13 A g −1 , and achieved an energy density of 87 mWh kg −1 at a power density of 363 W kg −1 . The device maintained ~72% of its capacitance after 7500 cycles. These results highlight the combined effect of controlled NP synthesis and electrolyte optimization in achieving stable, high-performance supercapacitors suitable for practical energy storage applications. Supercapacitor ; Electrolyte ; Capacitance ; Electrode ; Electrochemistry ; Power density ; Nanoparticle ; X-ray photoelectron spectroscopy Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors ; Electrocatalysts for Energy Conversion
Authors: Malte Grunert (21367395) | Max Großmann (20132132) | Jonas Hänseroth (16800692) | Aaron Flötotto (21367398) | Jules Oumard (21367401) | Johannes Laurenz Wolf (21367404) | Erich Runge (4433554) | Christian Dreßler (3094359)
Source: Figshare (article, 2025-05-15)
Field: Materials Science — Materials Chemistry

Modeling ComplexProton Transport PhenomenaExploringthe Limits of Fine-Tuning and Transferability of Foundational Machine-LearnedForce Fields The solid acids CsH<sub>2</sub>PO<sub>4</sub> and Cs<sub>7</sub>(H<sub>4</sub>PO<sub>4</sub>)(H<sub>2</sub>PO<sub>4</sub>)<sub>8</sub> pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recently developed machine-learned force field (MLFF) MACE to model the proton dynamics on nanosecond time scales for these systems and compare its performance with long-term ab initio molecular dynamics (AIMD) simulations. The MACE-MP-0 foundation model shows remarkable performance for all observables derived from molecular dynamics (MD) simulations, but minor quantitative discrepancies remain compared to the AIMD reference data. However, we show that minimal fine-tuningfitting to as little as 1 ps of AIMD dataleads to full quantitative agreement between the radial distribution functions of MACE force field and AIMD simulations. In addition, we show that traditional long-term AIMD simulations fail to capture the correct qualitative trends in diffusion coefficients and activation energies for these solid acids due to the limited accessible time scale. In contrast, accurate and convergent diffusion coefficients can be reliably obtained through multinanosecond long MD simulations using machine-learned force fields. The obtained qualitative and quantitative behavior of the converged diffusion coefficients and activation energies now matches the experimental trends for both solid acids, in contrast to previous AIMD simulations that yielded a qualitatively wrong picture. Transferability ; Molecular dynamics ; Force field (fiction) ; Proton ; Diffusion ; Field (mathematics) ; Complex system Machine Learning in Materials Science ; Nuclear Materials and Properties ; Solid-state spectroscopy and crystallography
Authors: Nalini Sathyakumar | Savita Sambashivaiah
Source: Journal of Dentistry and Bio-Allied Health Sciences (article, 2025-12-30)
Field: Materials Science — Biomaterials

From Plant to Fiber: Addressing Challenges in Herbal Extract Preparation for Electrospinning Applications Electrospinning of herbal extracts into nanofibrous membranes presents a promising avenue for advancing oral healthcare, particularly in periodontal regeneration.This article investigates the integration of Traditional Chinese Herbs-Melia azedarach, Corydalis yanhusuo, and Cynanchum atratum-into electrospun nanofibers for dental applications.We detail the multistep preparation of herbal extracts, highlighting critical challenges such as inconsistent solubility, variable phytochemical content, incompatible solution properties, and thermal or oxidative instability.The electrospinning process itself requires fine-tuning of solution properties (viscosity and conductivity) and precise operational parameters (voltage, humidity, and flow rate) to achieve structurally sound, bioactive nanofibers.Postfabrication processes-including crosslinking and optimized drying methods-are needed to ensure fiber stability and retention of herbal bioactivity.Recent advances in chemical and mechanical extraction techniques, such as 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO)-mediated oxidation and high-pressure homogenization (HPH), are also discussed for improving nanocellulose yield and quality from herbal sources.The resulting electrospun nanofibers have shown potential in mimicking natural oral tissue, delivering drugs in a controlled fashion, promoting tissue repair, and imparting antimicrobial properties, thus emphasizing their translational relevance for dental and broader biomedical fields. Electrospinning Electrospun Nanofibers in Biomedical Applications ; Curcumin's Biomedical Applications ; Phytochemistry and biological activities of Ficus species
Authors: Hong Yao | Shuning Qin | Feixiang Yang | Wenyu Cao | Xiao Wei Sun | Min Yang | Yuan‐Yuan Kang | Tai‐Bao Wei | Bingbing Shi | Qi Lin
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Synergistic Assembly of Stable Terpyridine-Based Hybrid Hydrogels with Tunable Multicolor Fluorescence and Ultralong Room Temperature Phosphorescence Phosphorescence ; Terpyridine ; Fluorescence ; Self-healing hydrogels ; Materials science ; Photochemistry ; Nanotechnology ; Chemistry ; Polymer chemistry ; Optics ; Physics Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques
Authors: Z.Y. Liu | Yuqiao Su | Hao Wang | Tao Ban | Lingmeng Wang | San Lu | Zuoshuai Xi | Wenqing Li | Yujie Guo | Chang‐An Wang | Xiaoqi Wang | Jin Xu | Hongyi Gao | Ge Wang
Source: Angewandte Chemie (article, 2025-11-10)
Field: Chemistry — Inorganic Chemistry

Domain‐Trained Language Model for Inverse Design and Synthesis of High‐Performance Hydrogen Storage MOFs Abstract A domain‐specific large language model, MOFs‐LLM, is developed to accelerate the inverse design and synthesis of metal—organic frameworks (MOFs) for hydrogen storage. Trained on 210 million tokens derived from over 6 000 MOF‐related publications and 15 000 crystal structures, the model integrates chemical knowledge with structural features to improve structure–property reasoning. Compared to baseline methods, MOFs‐LLM achieves a 46.7% enhancement in capturing structure–property relationships. It enables the inverse design of 60 candidate frameworks optimized for both hydrogen storage performance and synthetic accessibility. Guided by the model, a novel MOF (Cu‐LLMs‐1) was synthesized in three experimental iterations, exhibiting a hydrogen uptake of 1.33 wt% at room temperature, ranking among the top five pure MOFs under comparable conditions. These findings highlight the potential of domain‐trained language models to bridge virtual screening and experimental realization in materials discovery. Inverse ; Realization (probability) ; Hydrogen storage ; Bridge (graph theory) ; Ranking (information retrieval) ; Hydrogen Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Advanced Photocatalysis Techniques