jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Minhee Park | Minki Kim | Yesol Kim | Seung Jae Kwak | Woo‐Bin Jung | Hee‐Tae Jung | Won Bo Lee | YongJoo Kim
Source: Chemical Engineering Journal (article, 2025-06-10)
Field: Materials Science — Materials Chemistry

From prediction to synthesis: DFT-active learning-guided design of multimetallic catalysts for hydrogen evolution Catalysis ; Hydrogen production ; Hydrogen ; Materials science ; Nanotechnology ; Chemistry ; Chemical engineering ; Combinatorial chemistry ; Engineering ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: A. M. Frisch | Chukwudalu Okafor | Oliver Preuß | Jiawen Zhang | Katsuyuki Matsunaga | Atsutomo Nakamura | Wenjun Lu | Xufei Fang
Source: Journal of the American Ceramic Society (article, 2025-04-16)
Field: Materials Science — Ceramics and Composites

Room‐temperature dislocation plasticity in ceramics: Methods, materials, and mechanisms Abstract Dislocation‐mediated plastic deformation in ceramic materials has sparked renewed research interest due to the technological potential of dislocations. Despite the long research history of dislocations as one‐dimensional lattice defects in crystalline solids, the understanding of plastically deformable ceramics at room temperature seems lacking. The conventional view holds that ceramics are brittle, difficult to deform at room temperature and exhibit no dislocation plasticity except in small‐scale testing such as nanoindentation and nano‐/micropillar compression. In this review, we attempt to gather the evidence and reports of room‐temperature dislocation plasticity in ceramics beyond the nano‐/microscale, with a focus on meso‐/macroscale plasticity. First, we present a mechanical deformation toolbox covering various experimental approaches for assessing the dislocation plasticity and highlighting bulk plasticity. Second, we provide a materials toolbox listing 44 ceramic compounds that have been reported to exhibit dislocation plasticity at meso‐/macroscale under ambient conditions. Finally, we discuss the mechanics of dislocations in ceramics, aiming to establish a foundation for predicting and discovering additional ceramics capable of room‐temperature plastic deformation, thereby advancing the development of prospective dislocation‐based technologies. Materials science ; Plasticity ; Ceramic ; Dislocation ; Composite material ; Metallurgy Advanced ceramic materials synthesis ; Advanced materials and composites ; Ferroelectric and Piezoelectric Materials
Authors: Andrea Van Wyk | Ardith Bhinu | Kimberley A. Frederick | Marya Lieberman | Renée S. Cole
Source: Journal of Chemical Education (article, 2025-02-11)
Field: Chemistry — Physical and Theoretical Chemistry

Bridging the Science Practices Gap: Analyzing Laboratory Materials for Their Opportunities for Engagement in Science Practices Laboratory courses provide a unique environment for students to engage in the practices of scientists and develop the skills necessary for a career in science. Research has indicated that inquiry-based laboratory activities, which allow students to make key decisions throughout the laboratory experiment, provide opportunities to develop these necessary skills and practices. This study focuses on characterizing laboratory experiments used in analytical chemistry courses for their level of inquiry and opportunities for engagement in scientific practices. Data for this analysis was collected from participants of the MICRO project, a project designed to assist instructors in adopting inquiry-based laboratory experiments. Laboratory experiments used by instructors prior to their involvement in the project and then during the semester of implementation of the inquiry-based laboratory experiments were analyzed for their level of inquiry and opportunities for engagement in scientific practices. We found that, despite an increase in the level of inquiry of laboratory materials, there was not an increase in prompted opportunities to engage students in all of the science practices. We also found that certain science practices were more likely to be prompted in certain sections of the laboratory materials, such as through the pre-laboratory and post-laboratory questions. Bridging (networking) ; Science education ; Engineering physics ; Mathematics education ; Engineering ethics ; Nanotechnology ; Computer science ; Engineering ; Materials science ; Psychology Various Chemistry Research Topics ; Science Education and Pedagogy ; Innovative Teaching Methods
Authors: Tong Tong | Huaiqing Hu | Yuanhao Xie | Jing Jin
Source: Droplet (article, 2025-02-18)
Field: Materials Science — Materials Chemistry

Advancements in liquid marbles as an open microfluidic platform: Rapid formation, robust manipulation, and revolutionary applications Abstract Liquid marbles (LMs) have become a focal point in microfluidics for their efficient manipulation of small liquid volumes. These non‐wetting droplets, typically coated with hydrophobic particles, offer enhanced stability, reduced evaporation and diverse utility, distinguishing them from bare droplets. This review examines advancements in LMs from 2014 to 2024, focusing on their rapid formation, robust manipulation, and revolutionary applications—termed the “3R trilogy.” We delve into the generation mechanisms, analyzing laboratory and engineering production techniques, and explore how surface particles affect LMs’ physicochemical properties. The structural dynamics and motion control of LMs are investigated, detailing their response to external forces and environmental factors. The review also highlights the state‐of‐the‐art applications of LMs in digital microfluidics, biochemical analysis, materials synthesis, environmental monitoring, soft robotics, and energy harvesting. Concluding with a discussion on significant progress and future development trends, this review provides insights and ideas for broader applications of LM‐based microfluidic platforms. Microfluidics ; Nanotechnology ; Digital microfluidics ; Computer science ; Biochemical engineering ; Materials science ; Engineering Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Electrohydrodynamics and Fluid Dynamics
Authors: Sajid Asghar | Radu Iliescu | Rareş Ştiufiuc | Brînduşa Drăgoi
Source: International Journal of Molecular Sciences (review, 2025-04-17)
Field: Materials Science — Biomaterials

Co-Encapsulation of Multiple Antineoplastic Agents in Liposomes by Exploring Microfluidics The inherent complexity of cancer proliferation and malignancy cannot be addressed by the conventional approach of relying on high doses of a single powerful anticancer agent, which is associated with poor efficacy, higher toxicity, and the development of drug resistance. Multiple drug therapy (MDT) rationally designed to target tumor heterogeneity, block alternative survival pathways, modulate the tumor microenvironment, and reduce toxicities would be a viable solution against cancer. Liposomes are the most suitable carrier for anticancer MDT due to their ability to encapsulate both hydrophilic and hydrophobic agents, biocompatibility, and controlled release properties; however, an adequate manufacturing method is important for effective co-encapsulation. Microfluidics involves the manipulation of fluids at the microscale for the controlled synthesis of liposomes with desirable properties. This work critically reviews the use of microfluidics for the synthesis of anticancer MDT liposomes. MDT success not only relies on the identification of synergistic dose combinations of the anticancer modalities but also warrants the loading of multiple therapeutic entities within liposomes in optimal ratios, the protection of the drugs by the nanocarrier during systemic circulation, and the synchronous release at the target site in the same pattern as confirmed in preliminary efficacy studies. Prospects have been identified for the bench-to-bedside translation of anticancer MDT liposomes using microfluidics. Liposome ; Nanocarriers ; Microfluidics ; Drug delivery ; Nanotechnology ; Drug ; Chemistry ; Pharmacology ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Innovative Microfluidic and Catalytic Techniques Innovation ; Microfluidic and Capillary Electrophoresis Applications
Authors: Jinbo Li | Jiang Yu | Jia Song | Yingxi Zhang | Ning Li | Zhaomeng Wang | Meng Qin | Mingming Zhao | Baoyue Zhang | Ruiping Huang | Shuang Zhou | Yubo Liu | Zhonggui He | Hongzhuo Liu | Dan Liu | Yongjun Wang
Source: Nature Communications (article, 2025-08-25)
Field: Materials Science — Biomaterials

Galloylated liposomes enable targeted drug delivery by overcoming protein corona shielding Ligand-targeted nanomedicines provide precise delivery, enhance drug accumulation, and reduce side effects, but their clinical translation is hindered by challenges like protein corona formation, which can mask targeting ligands and impair functionality, and complex manufacturing processes. Here we develop galloylated liposomes (GA-lipo) by incorporating gallic acid-modified lipids into lipid bilayers, enabling the stable and controlled adsorption of targeting ligands through non-covalent physical interactions. This approach preserves ligand orientation and functionality, ensuring that binding sites remain exposed even in the presence of a protein corona. As a proof of concept, a weakly basic derivative of DXd (DXdd) is remotely loaded into liposomes, followed by trastuzumab adsorption, achieving 95% encapsulation efficiency for DXdd in 100 nm liposomes (with each trastuzumab molecule delivering approximately 580 DXdd molecules). These trastuzumab-functionalized immunoliposomes exhibit improved tumor inhibition in an SKOV3 tumor model, demonstrating the potential of GA-lipo as a simple and effective approach for constructing targeted nanomedicine delivery systems. This method overcomes key challenges in targeted drug delivery technologies, providing a scalable solution with broad clinical applicability. Liposome ; Nanomedicine ; Drug delivery ; Nanotechnology ; Aptamer ; Targeted drug delivery ; Small molecule ; Chemistry ; Combinatorial chemistry ; Materials science ; Biophysics ; Nanoparticle ; Biochemistry Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Lina Wang | Zhenhai Wen | Guangfu Luo
Source: The Journal of Physical Chemistry Letters (article, 2025-01-21)
Field: Materials Science — Materials Chemistry

Stabilizing Single-Atom Catalysts on Metastable Phases of Transition Metal Dichalcogenides Single-atom catalysts have attracted a significant amount of attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to agglomeration under the operational conditions. In this study, we investigate the interactions of 12 types of catalytic atoms (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, Au, and Bi) on three crystalline phases (1T, 1T', and 2H) of six transition metal dichalcogenide layers (MoS<sub>2</sub>, MoSe<sub>2</sub>, MoTe<sub>2</sub>, WS<sub>2</sub>, WSe<sub>2</sub>, and WTe<sub>2</sub>) using first-principles calculations. We ultimately identify 82 stable single-atom systems that thermodynamically prevent the formation of metal clusters on these substrates. Notably, our findings reveal that the metastable 1T and 1T' phases significantly enhance the binding strength with single atoms and promote their thermodynamic stability. This research offers valuable insights into the design of stable single-atom systems and paves the way for the discovery of innovative catalysts. Metastability ; Catalysis ; Transition metal ; Atom (system on chip) ; Materials science ; Chemical physics ; Economies of agglomeration ; Chemical stability ; Metal ; Nanotechnology ; Crystallography ; Chemistry ; Chemical engineering ; Metallurgy 2D Materials and Applications ; Electrocatalysts for Energy Conversion ; Chalcogenide Semiconductor Thin Films
Authors: Bingtao Feng | Senlong Yu | Hengxue Xiang | Lili Li | Meifang Zhu
Source: Polymers (review, 2025-04-16)
Field: Materials Science — Polymers and Plastics

Current Status and Future Trends for Modification Technology of Flame Retardant Nylon 66 Nylon 66 (PA66) has been widely used in automotive, electronics, textiles and other fields due to its excellent mechanical properties, chemical corrosion resistance and thermal stability. However, the fire hazard caused by its flammability severely limits its further application in high-end and high-risk fields. Therefore, improving the flame retardancy of PA66 to enhance its safety has become the focus of current research. This review aims to better understand the research status and development trends of flame retardant PA66. Firstly, the combustion process and flame retardant mechanism of PA66 were described. Secondly, the latest research progress of flame retardant PA66 was comprehensively reviewed, including blending, copolymerization and post-finishing flame retardant modification methods. Meanwhile, the research status of blending flame retardant PA66 was emphatically introduced, and the advantages and disadvantages of different additive flame retardants were analyzed. Finally, the future development direction of flame retardant PA66 is proposed, which provides an important reference for its follow-up study. Fire retardant ; Materials science ; Combustion ; Flammability ; Automotive industry ; Research development ; Nylon 66 ; Composite material ; Forensic engineering ; Engineering ; Polyamide ; Chemistry ; Organic chemistry Flame retardant materials and properties ; Polymer Nanocomposites and Properties ; Fire dynamics and safety research
Authors: Bo Wu | Han Zhu | Lingrui Chu | Wenqing Sun | Qingchuan Ye | Xiaoli Sun | Saulius Juodkazis | Feng Chen
Source: Small Structures (article, 2025-06-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Femtosecond Laser Plasmonic Nanolithography for Color Printing in Silicon Femtosecond laser processing enables large‐scale precise fabrication of micro/nanostructures on silicon surface demonstrating exceptional potential for integrated optoelectronic applications. Herein, a hybrid fabrication strategy combining ion implantation with femtosecond laser plasmonic nanolithography is developed. By leveraging localized surface plasmon resonance effect of embedded Ag nanoparticles in silicon (Ag NPs: Si), high‐precision color printing and self‐assembled nanostructures formation at an ultralow energy threshold (≈0.01 J cm 2 ) are achieved. Systematic control of laser parameters allows precise manipulation of Ag NPs, regulating the size and spatial distribution, which overcomes the inherent nonlinear absorption limitation of silicon. Raman spectroscopy reveals enhanced Ag–Si interface coupling induced in the laser‐treated locations, providing critical insights into optimization of laser‐driven nanoscale interactions. This study establishes an approach to optical response modulation and carrier mobility engineering in Ag NPs: Si, which contributes to the preparation of multifunctional integrated devices such as structured color displays, high‐density optical storage, and optoelectronic sensors. Femtosecond ; Nanolithography ; Materials science ; Plasmon ; Silicon ; Optoelectronics ; Laser ; Nanotechnology ; Optics ; Fabrication ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Nonlinear Optical Materials Studies ; Plasmonic and Surface Plasmon Research
Authors: G. Jamirad | Mujan N. Seif | Abbas Montazeri
Source: Journal of Molecular Liquids (article, 2025-08-05)
Field: Materials Science — Biomaterials

Fine-tuning hydrophilic–hydrophobic balance in stimuli-responsive PEG-PNIPAM micelles for controlled drug delivery Micelle ; PEG ratio ; Drug delivery ; Chemical engineering ; Balance (ability) ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Aqueous solution ; Psychology ; Business ; Engineering Nanoparticle-Based Drug Delivery ; Lipid Membrane Structure and Behavior ; Hydrogels: synthesis, properties, applications
Authors: Jianfeng Wu | Jingsong Li | Qianqian Yang | Dan Liu | Jinkui Tang | Baoliang Zhang
Source: Inorganic Chemistry (article, 2025-01-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine-Tuning the Anisotropies of Air-Stable Single-Molecule Magnets Based on Macrocycle Ligands Air-stable single-molecule magnets (SMMs) can be obtained by confining Dy<sup>III</sup> ion in a <i>D</i><sub>6<i>h</i></sub> coordination environment; however, most of the current efforts were focused on modifying the rigidity of the macrocycle ligand. Herein, we attempt to assemble air-stable SMMs based on macrocycles with a replaceable coordination site. By using an in situ 1 + 1 Schiff-base reaction of dialdehyde with diamine, three air-stable SMMs have been obtained in which one of the equatorial coordination sites can be varied from -NH- (for <b>Dy-NH</b>), -O- (for <b>Dy-O</b>), and -NMe- (for <b>Dy-NMe</b>). Complex <b>Dy-NH</b> shows a less distorted <i>D</i><sub>6<i>h</i></sub> symmetry and an anisotropy energy barrier of 1270 K. For complex <b>Dy-O</b>, the coordination site of -O- gives a relatively longer coordination bond but a comparable energy barrier in contrast with that of <b>Dy-NH</b>. In the case of complex <b>Dy-NMe</b>, although the -NMe-group gives a very long coordination bond, the large steric effect on the -NMe- group enforces a larger distortion of the <i>D</i><sub>6<i>h</i></sub> coordination geometry, resulting in the fast quantum tunneling of the magnetization that shortcuts the thermal relaxation process; therefore, <b>Dy-NMe</b> shows a lower energy barrier. This study provides a new strategy for modifying the coordinate site on the equatorial plane of <i>D</i><sub>6<i>h</i></sub> symmetry to fine-tune the structure and magnetic anisotropy of SMMs. Chemistry ; Coordination sphere ; Denticity ; Ligand (biochemistry) ; Crystallography ; Molecule ; Coordination geometry ; Magnetic anisotropy ; Anisotropy ; Steric effects ; Coordination complex ; Stereochemistry ; Magnetization ; Metal ; Crystal structure ; Hydrogen bond Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Robert MacKnight | Daniil A. Boiko | Jose Emilio Regio | Liliana C. Gallegos | Théo A Neukomm | Gabriel dos Passos Gomes
Source: Nature Computational Science (review, 2025-06-24)
Field: Materials Science — Materials Chemistry

Rethinking chemical research in the age of large language models Psychology ; Computer science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Biomedical Text Mining and Ontologies
Authors: Ting Liang | Ke Xu | Eric Lindgren | Zherui Chen | Rui Zhao | Jiahui Liu | Esmée Berger | Bing Tang | Bohan Zhang | Yanzhou Wang | Keke Song | Penghua Ying | Nan Xu | Haikuan Dong | Shunda Chen | Paul Erhart | Zheyong Fan | Tapio Ala-Nissilä | Jianbin Xu
Source: ArXiv.org (preprint, 2025-04-30)
Field: Materials Science — Materials Chemistry

NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting their broader use. Here we introduce NEP89, a foundation model based on neuroevolution potential architecture, delivering empirical-potential-like speed and high accuracy across 89 elements. A compact yet comprehensive training dataset covering inorganic and organic materials was curated through descriptor-space subsampling and iterative refinement across multiple datasets. NEP89 achieves competitive accuracy compared to representative foundation models while being three to four orders of magnitude more computationally efficient, enabling previously impractical large-scale atomistic simulations of inorganic and organic systems. In addition to its out-of-the-box applicability to diverse scenarios, including million-atom-scale compression of compositionally complex alloys, ion diffusion in solid-state electrolytes and water, rocksalt dissolution, methane combustion, and protein-ligand dynamics, NEP89 also supports fine-tuning for rapid adaptation to user-specific applications, such as mechanical, thermal, structural, and spectral properties of two-dimensional materials, metallic glasses, and organic crystals. Limiting ; Artificial neural network ; Multiscale modeling ; Neuroevolution ; Convergence (economics) ; Adaptation (eye) ; Foundation (evidence) ; Generalization Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Quantum many-body systems
Authors: Anja Sadžak | Anke Krueger
Source: Materials for Quantum Technology (article, 2025-01-16)
Field: Materials Science — Materials Chemistry

The influence of surface properties on colour centres in diamond Abstract Colour centres in diamonds have attracted considerable interest for quantum sensing applications. Boasting great photostability, long coherence times at room temperature and unique electronic properties that allow for optical initialization and readout of their quantum state, colour centres have found use in a variety of techniques for thermometry, magnetometry and nanoscale spectroscopy. Coupled with the possibility of preparing nanoparticles, their excellent biocompatibility and versatile surface chemistry that allows for functionalization and fine-tuning of surface properties, diamonds hosting colour centres have proven to be a versatile and flexible platform for measurements of local properties in a wide range of biological and biochemical systems. In this perspective, we summarize the key properties of the colour centres in diamonds and how different surface chemistry impacts their electronic properties. Finally, we discuss the crucial role of surface chemistry in various sensing applications and highlight the potential of diamond materials to address current challenges in quantum science and technology. Diamond ; Surface (topology) ; Materials science ; Mathematics ; Geometry ; Composite material Diamond and Carbon-based Materials Research
Authors: Xiaoyu Huang | Luofei Li | Haoqi Zhu | Tiancheng Lv | Po Li | Zhexian Shentu | Haoyue Li | Tian Gao | Kai Zhang | Juntao Hu | Wei Wang | Bin Xue | Hai Lei | Yi Cao
Source: ACS Applied Materials & Interfaces (article, 2025-01-28)
Field: Materials Science — Polymers and Plastics

Designing High-Damping, Optically Clear Ionogels through Competitive Binding for Flexible and Impact-Resistant Applications Developing damping materials that are both optically transparent and mechanically robust, while offering broad frequency damping capacity, is a significant challenge─particularly for devices that require protection without compromising visual clarity. Conventional methods often either fail to maintain transparency or involve complex designs that are difficult to implement. Here, we present an ionogel system that integrates a physically cross-linked elastic copolymer network with a viscous ionic liquid. The competitive interactions between the ionic liquid and the polymer network enable fine-tuning of the mechanical stability and damping capacity. The resulting ionogel is transparent and mechanically robust and exhibits excellent damping over a wide frequency range. Remarkably, a thin layer (0.15 mm) absorbs nearly 60% of the impact force and retains its performance after exposure to extreme conditions. This approach offers a straightforward method for designing advanced damping materials that meet both the aesthetic and functional demands of modern technologies. Materials science ; Nanotechnology ; Optoelectronics Polymer composites and self-healing ; Polymer Nanocomposites and Properties ; Silicone and Siloxane Chemistry