jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yang Li | Yanhong Liu | Kun Zhang | Xue Liu | Jiaao Hu | Shenghui Jiao | Sha Luo | Chunhui Ma | Wei Li | Shouxin Liu
Source: Small (article, 2025-04-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ordered Mesoporous Carbon Featuring Single‐Crystal Morphology and Tunable Pore Architectures via EtOH‐Mediated Micelle Assembly The precise control of reaction kinetics and the synchronous regulation of the micelle assembly in the soft-templating method for synthesizing ordered mesoporous carbon presents a significant challenge. In this study, a versatile ethanol-mediated self-assembly strategy is introduced to synthesize ordered mesoporous carbons (OMCs) with diverse morphologies and well-defined mesostructures using liquefied wood (LW). Ethanol functions as both a proton-trapping agent and a linker between carbon precursors and templates, enabling fine-tuned regulation of the self-assembly kinetics while providing additional hydrogen bonding interactions. Furthermore, the micelle structure can be precisely manipulated from cylindrical to spherical through ethanol-induced selective swelling of hydrophilic blocks, resulting in a reduction in packing parameter (p) from 1/3 < (p) < 1/2 to (p) ≤ 1/3. Notably, the spherical composite micelles self-assemble into single crystals with highly ordered body-centered mesostructures. The fabricated ordered mesoporous carbon single crystal (OMCSC) electrochemical sensing polymers exhibit absolute enantiomeric discrimination for L- and D-tryptophan. This EtOH-mediated self-assembly approach not only elucidates the role of ethanol in the self-assembly process but also offers a promising pathway for fabricating versatile OMCs from renewable biomass resources. Materials science ; Mesoporous material ; Micelle ; Self-assembly ; Chemical engineering ; Nanotechnology ; Carbon fibers ; Kinetics ; Composite number ; Organic chemistry ; Catalysis ; Chemistry ; Aqueous solution ; Composite material Supercapacitor Materials and Fabrication ; Mesoporous Materials and Catalysis ; Covalent Organic Framework Applications
Authors: Yung‐Hsin Huang | G. Sivakumar | Rajiv Kamaraj | Kai Yi Lim | Yuxuan Chen | Cheng-Han Liu | Yicheng Wang | Hsuan‐Ying Chen | Tuck Whye Wong | Yuan Wen Hau | Chian‐Hui Lai
Source: Drug Delivery and Translational Research (article, 2025-03-22)
Field: Materials Science — Biomaterials

Combination of mannoside and phenylboronic acid polycaprolactone polymers for doxorubicin-encapsulated polymersome nanomedicine targeting MDA-MB-231 cancer cells Polymersome ; Phenylboronic acid ; Polycaprolactone ; Nanomedicine ; Doxorubicin ; Chemistry ; Cancer research ; Nanotechnology ; Nanoparticle ; Polymer ; Materials science ; Medicine ; Organic chemistry ; Chemotherapy ; Internal medicine ; Amphiphile ; Copolymer Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Dendrimers and Hyperbranched Polymers
Authors: Chittaranjan Mishra | Debasmita Sarkar | Nishanta Barman | Saurav Kumar | Mizuki Tenjimbayashi | Uttam Manna
Source: Advanced Materials (article, 2025-04-08)
Field: Materials Science — Materials Chemistry

Modulating Coalescence Timing of Liquid Marbles via Wettability Adaptation Droplet coalescence is ubiquitous in nature, and its regulation is significant in industrial processes and biomedical applications. While bare droplets suddenly coalesce in contact, the droplets covered with liquid-repellent particles to form "liquid marbles (LMs)" are not. Previously, the external stimuli-responsive breakage of the particle layer enables the regulation of the coalescence timing. However, preprogramming the coalescence timing of droplets without stimuli is challenging. In this work, LMs that break the particle layer in preprogrammed time are reported. The particles have a core wettable site and are tethered with a low-wettability flexible molecular chain, which gradually increases wettability with time. The time-dependent wettability variation is observed because of the differences in the adaptation of the molecular chain; thus, it is repeatedly available, and its speed is controllable by chain length. The formed LMs expose bare droplet surfaces in preprogrammed timing, which enables the modulation of coalescence timing from 2 to 45 min without relying on external stimuli. Moreover, the additivity of the particles enables the fine-tuning of the coalescence time with ≈1 min resolutions. Further, the contact of several LMs with different adaptation times enables cascade droplet coalescence, opening a new route for droplet manipulation. Coalescence (physics) ; Wetting ; Materials science ; Breakage ; Chemical physics ; Nanotechnology ; Composite material ; Chemistry ; Physics Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Proteins in Food Systems
Authors: Liang Xue | Bo Feng | Jiawei Xu | Yang Lu | Lina Wu | Guangbo Che
Source: The Journal of Physical Chemistry C (article, 2025-02-28)
Field: Materials Science — Materials Chemistry

Design of Isomeric 2D COFs for Visible Light-Driven Overall Water Splitting: Insights and Electronic Structure Modulation Two-dimensional covalent organic frameworks (2D COFs) have emerged as promising nonmetal photocatalysts for overall water-splitting (OWS) due to their exceptional crystallinity, large surface area, and versatile chemical architectures. However, achieving visible light-driven photocatalytic OWS with 2D COFs remains challenging. This is partly due to the stringent requirements for band alignment in hydrogen evolution reactions (HER) and oxygen evolution reactions (OER) and limitations in catalytic active sites. This study presents a comparative analysis of isomeric structured 2D COFs, resulting in the design of 12 two-dimensional COF materials. From these, five materials with outstanding visible light-driven OWS performance were identified. Through HSE06 method calculations, these COFs were characterized as semiconductors with tunable band gaps (1.91–3.11 eV), effectively covering the visible light spectrum. Notably, the valence and conduction band positions of five COFs are well-aligned with the redox potentials of H+/H2 and O2/H2O, indicating their excellent potential for efficient OWS. Additionally, COFs with trans configurations demonstrate spatial separation of active sites for hydrogen and oxygen evolution reactions, in which the theoretical energy conversion efficiency of CTF-NS1 can reach 9.23%. This study focuses on the fine-tuning of isomeric configurations in COF photocatalysts, enhancing the theoretical understanding of the structure–property relationship in COF materials. Modulation (music) ; Water splitting ; Visible spectrum ; Optoelectronics ; Materials science ; Electronic structure ; Nanotechnology ; Physics ; Chemistry ; Quantum mechanics ; Photocatalysis Luminescence and Fluorescent Materials ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Qu Chen
Source: Applied Surface Science (article, 2025-01-19)
Field: Materials Science — Biomaterials

Loading α-helical peptide drugs onto nanotubes: Influence of surface curvature and van der Waals/electrostatic interactions van der Waals force ; Curvature ; Surface (topology) ; Electrostatics ; Peptide ; Materials science ; Nanotechnology ; Chemical physics ; Chemistry ; Molecule ; Geometry ; Physical chemistry ; Organic chemistry ; Mathematics Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; Surface Chemistry and Catalysis
Authors: Azita Rezvani | Zhuang Wang | K. David Wegner | Hadi Soltanmoradi | Alexander Kichigin | Xin Zhou | Tobias Gantenberg | Juergen Schram | Benjamin Apeleo Zubiri | Erdmann Spiecker | Johannes Walter | Ute Resch‐Genger | Doris Segets
Source: ACS Nano (article, 2025-05-13)
Field: Materials Science — Materials Chemistry

Separation of Indium Phosphide/Zinc Sulfide Core–Shell Quantum Dots from Shelling Byproducts through Multistep Agglomeration Semiconductor quantum dots (QDs) possess unique electronic and optical properties, making them promising candidates for applications in light-emitting diodes, solar cells, bioimaging, and photocatalysis. Precise control over their size, shape, and chemical and electronic structure is crucial to ensure the desired functional properties and optimize device performance. However, challenges in QD synthesis and post-synthesis modification persist, especially in large-scale production. This study addresses the classification of QDs synthesized in a tubular flow reactor consisting of a mixture of the desired InP/ZnS core-shell QDs and QDs made from the shell material, i.e., here ZnS QDs formed as a byproduct during the formation step of the ZnS shell. The homogeneous nucleation of ZnS nanoparticles from the shelling material introduces a heterogeneity in size and composition and affects the optical properties of the resulting QDs. To address this issue, we developed a size-selective agglomeration (SSA) technique by incrementally introducing ethanol as a poor solvent and classified the synthesized QDs into 13 distinct fractions. These 13 fractions are sorted into three distinct groups: (i) larger InP/ZnS QDs, (ii) a combination of smaller InP/ZnS QDs and larger ZnS QDs, and (iii) predominant ZnS QDs with some very tiny InP/ZnS QDs. The comprehensive characterization of the fractions was conducted using UV-visible absorption spectroscopy, photoluminescence spectroscopy, high-resolution scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy, total reflection X-ray fluorescence, and analytical ultracentrifugation. We could demonstrate that our method effectively separated unwanted ZnS QDs from the target InP/ZnS QDs. In addition, the fractions enriched in smaller InP/ZnS QDs exhibited a higher photoluminescence quantum yield compared to the fractions with larger QDs. This demonstrates the efficacy of SSA in fine-tuning the composition of QD mixtures produced on a larger scale to improve their functional properties. This approach provides fundamental understanding toward the development of a scalable two-dimensional classification process for such ultrasmall nanoparticles by particle size and composition. Quantum dot ; Zinc sulfide ; Indium phosphide ; Economies of agglomeration ; Materials science ; Zinc ; Sulfide ; Nanotechnology ; Phosphide ; Core (optical fiber) ; Indium ; Shell (structure) ; Chemical engineering ; Optoelectronics ; Metallurgy ; Composite material Quantum Dots Synthesis And Properties ; Extraction and Separation Processes ; ZnO doping and properties
Authors: Yihao Liu | Xiaodi Zhou | Guanyu Chen | Ruixuan Zhang | Mingyue Yuan | Xiangyu Wang | Huibin Zhang | Xuhui Xiong | Hualiang Lv | Renchao Che
Source: Advanced Functional Materials (article, 2025-01-10)
Field: Materials Science — Materials Chemistry

Dimensionally Confined Growth in Nanometer‐Sized Hierarchical Heterostructures: Nanoscale Visualization of Enhanced Magnetic and Electric Interactions Abstract Quantum size effects and interfacial dimensional interactions enable nanometer‐scale hierarchical heterostructures to adjust band structures by energy level discretization, impurity level formation, and band inversion, allowing for controlled carrier localization and directional relaxation. These unique characteristics show great potential for applications in ferroelectrics, optoelectronics, capacitors, and sensors. Yet, optimizing performance by fine‐tuning the dimensional properties of nanoscale systems, especially size and composition, remains a considerable challenge. Here a dimensionally confined controlled synthesis of hierarchical heterostructures is reported through a pyrolysis‐based metal‐organic framework‐on‐metal‐organic framework (MOF‐on‐MOF) strategy, resulting in continuous metal‐carbon and carbon‐oxide interfaces below 50 nm. Off‐axis electron holography and theoretical calculations are utilized to visualize the dynamic conversion between localized and free electrons, as well as the relaxation processes and high‐density magnetic coupling at the nanoscale. These phenomena are rarely observed in micron‐scale or non‐hierarchical heterostructures. These improvements lead to significantly enhanced magnetic and dielectric properties, allowing for efficient interaction with high‐frequency electromagnetic (EM) fields, as indicated by a loss of bandwidth covering the full C‐band. Future work will explore constructing these interfaces with targeted materials to examine new properties, such as topological behavior, ferrimagnetism, and giant magnetoresistance, with applications in sustainability and optoelectronic technology. Materials science ; Nanometre ; Nanoscopic scale ; Nanotechnology ; Heterojunction ; Visualization ; Optoelectronics ; Composite material ; Computer science ZnO doping and properties ; Graphene research and applications ; Transition Metal Oxide Nanomaterials
Authors: Ye Liu | Svenja Weigold | Linghao Yan | Zixuan Wei | Malte Hanne | Olena Tverskoy | Sifan You | Miao Xie | Yanfang Zhang | Qiang Chen | Frank Röminger | Uwe H. F. Bunz | Jan Freudenberg | Shixuan Du | Kläus Müllen | Lifeng Chi
Source: Journal of the American Chemical Society (article, 2025-06-16)
Field: Materials Science — Materials Chemistry

Steering Magnetic Coupling in Diradical Nonbenzenoid Nanographenes Magnetic properties arising from controlled spin-spin interactions hold great promise for applications in spintronics and quantum technologies. In nanographenes, pentagonal and heptagonal rings introduce geometric frustration and sublattice imbalance, fundamentally altering spin localization and facilitating the emergence of open-shell structures. The precise engineering of magnetic order and coupling strength in the resulting nonbenzenoid nanographenes, however, remains a challenging and underexplored area. Here, we demonstrate an on-surface synthesis of nanographenes incorporating five- and seven-membered rings through a sequence of intramolecular C-C bond formations between methyl and aryl units. Two products are generated: the partially cyclized intermediate MAAT and the fully cyclized end product MAZC. Due to the presence of iodo groups, the resulting monomers obtained can be covalently connected via Ullmann-like coupling in variable modes, enabling programmable spin arrangements. While MAZC exists as a nonmagnetic species, MAAT featuring one seven-membered ring holds an unpaired <i>S</i> = 1/2 spin and exhibits Kondo resonance on a metal surface. By change of the connectivity between two MAAT units, tunable magnetic ground states and precise control over the exchange-interaction strength can be achieved. These findings, supported by scanning probe microscopy and density functional theory, establish a novel strategy for designing defined carbon nanostructures with tailored topological defects and offer fine-tuned manipulation of molecular magnetism. Chemistry ; Diradical ; Coupling (piping) ; Inductive coupling ; Quantum mechanics ; Physics Graphene research and applications ; Synthesis and Properties of Aromatic Compounds ; Molecular Junctions and Nanostructures
Authors: Qingqing Cai | Wenmei Wuxia | Huanhuan Li | Can Li | Yinyan Gong | Leng Yuan Niu | Tuo Wang
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Tailoring OER/ORR activity in TM<sub>1</sub>N<sub>4</sub> catalysts through first-/second-shell nitrogen doping: a density functional theory investigation Proposing an effective modification strategy to optimize catalyst reaction potentials is crucial for enhancing catalytic performance. In this study, we employed a combined approach by adjusting nitrogen dopants in the first- and second-shell environments to tailor the OER/ORR reaction potentials of Fe<sub>1</sub>N<sub>4</sub>, Co<sub>1</sub>N<sub>4</sub>, and Ni<sub>1</sub>N<sub>4</sub> active centers. Using density functional theory simulations, we systematically compared the effects of first- and second-shell nitrogen dopants on the local atomic/electronic structures and catalytic activities. The results showed that first-shell nitrogen dopants had a dominant influence on the reaction potentials, while second-shell dopants provided fine-tuning adjustments. This combined regulation of nitrogen dopants in both shells significantly lowered the overpotentials for the OER and ORR, enhancing the overall catalytic performance. Specifically, N3-doped Fe<sub>1</sub>-pyrrole N<sub>4</sub> and N2-doped Fe<sub>1</sub>-pyridine N<sub>4</sub> active centers demonstrated the lowest overpotentials of 209 mV for the OER and 196 mV for the ORR, respectively. This strategy offers a promising pathway for designing more efficient catalysts. Density functional theory ; Doping ; Catalysis ; Nitrogen ; Materials science ; Shell (structure) ; Chemistry ; Chemical engineering ; Nanotechnology ; Computational chemistry ; Biochemistry ; Organic chemistry ; Optoelectronics ; Composite material Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Electrocatalysts for Energy Conversion
Authors: Ran Zhao | Xiaowen Yang | Qian Liu | Hua Zhao | Hong Zhan | Fangyuan Chen | Zhurui Shen
Source: Separation and Purification Technology (article, 2025-02-23)
Field: Chemistry — Inorganic Chemistry

Advancements in Electron Rearrangement-Enhanced Fenton-like Catalysis of Metal-Organic Frameworks for Water Treatment Applications Catalysis ; Metal-organic framework ; Chemistry ; Nanotechnology ; Chemical engineering ; Environmental chemistry ; Environmental science ; Materials science ; Organic chemistry ; Engineering ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Advanced Nanomaterials in Catalysis
Authors: Mohammadsepehr Eshtiaghi | Fatemehsadat Pishbin | Shokoufeh Hassani | Bahram Ramezanzadeh
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2025-04-02)
Field: Materials Science — Materials Chemistry

Optimization of MXene/PEDOT:PSS nanocomposite for label-free aptasensing of zearalenone Nanocomposite ; PEDOT:PSS ; Materials science ; Zearalenone ; Nanotechnology ; Surface modification ; Chemical engineering ; Chemistry ; Layer (electronics) MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques ; Graphene and Nanomaterials Applications
Authors: Prathyumnan Thiruchelvam | Ashok Kumar Dasmahapatra
Source: Small (article, 2025-06-30)
Field: Materials Science — Materials Chemistry

Supramolecular Self‐Assembled, Conductive, Mechanically Flexible MXene Cross‐Linked Polypyrrole Hydrogel for Wearable Energy Storage Applications Wearable supercapacitors, an emerging integrable power source for conformable bioelectronics, offer high-power density, flexibility, and longevity. Conducting polymer hydrogels (CPHs) combine electronic conductivity and mechanical flexibility, making them promising electrode materials for seamless interfacing with biological tissues. Nevertheless, most pristine CPHs are brittle and crack under deformation, sacrificing device performance. Herein, a fully conductive, biocompatible, and mechanically robust 3D polypyrrole (PPy)-Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> hydrogel (PMCH) is reported to overcome these challenges in wearable supercapacitors. A multi-step gelation mechanism wherein Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> nanosheets (NSs) are fine-tuned as conductive cross-linkers for PPy chains is utilized, endowing structural elasticity to the PMCH. The hierarchical, water-saturated mesopores guaranteed an ion-rich hydrophilic environment, boosting access to redox-active sites. Consequently, the PMCH-3 (only 33.33 wt.% Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> NSs) delivered a striking specific capacitance of 368.3 F g<sup>-1</sup> in an expanded potential window of 1 V. As a proof-of-concept, the all-gel solid-state supercapacitor with commercially-relevant mass loading successfully powered a red LED under bending and retained 92.1% of its capacitance across 1000 bending cycles, showcasing excellent wearability. The lightweight, affordable device delivered a state-of-the-art energy density of 49.8 µWh cm<sup>-2</sup> and a peak power density of 8000 µW cm<sup>-2</sup>, meeting the rigorous demands of next-generation wearable electronics. Polypyrrole ; Materials science ; Wearable computer ; Electrical conductor ; Nanotechnology ; Energy storage ; Wearable technology ; Self-healing hydrogels ; Supramolecular chemistry ; Conductive polymer ; Electrically conductive ; Optoelectronics ; Polymer ; Polymer chemistry ; Embedded system ; Computer science ; Chemistry ; Composite material ; Molecule ; Polymerization MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Hasan A. Masri | Mohammed S. Abu-Jafar | A. Bouhemadou | N. Baâdji
Source: The Journal of Physical Chemistry C (article, 2025-01-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multifunctional Properties of FeMnScAl Quaternary Heusler Alloy: Insights into Spintronics, Photovoltaics, and Thermoelectric Applications The increasing demand for efficient and low-cost multifunctional materials in the fields of spintronics, solar cell technology, and thermoelectric applications is a big challenge. The exceptional electronic and magnetic properties of Heusler alloys have made them promising candidates, allowing for fine-tuning for specific applications. This study investigates the elastic, structural, electronic, magnetic, optical, and thermoelectric properties of the FeMnScAl quaternary Heusler alloy using density functional theory with the full-potential linearized augmented plane wave method via Wien2K software and BoltzTraP for thermoelectric analysis. Results confirm that FeMnScAl is thermodynamically and mechanically stable, as evidenced by its negative formation energy and elastic constants meeting the stability criteria, with an optimized lattice parameter of 6.116 Å. Density of states and band structure analysis reveal its half-metallic character. The calculated magnetic moment of 3.00 μB follows the Slater-Pauling rule and stands for ferromagnetism. FeMnScAl also possesses special optical properties, such as a narrow band gap of 0.677 eV, a high refractive index (2.63 < n(ω) < 3.77), low reflectivity in the visible region, strong UV absorption, and superluminal effects. This provides facilities for efficient light trapping and hence forms a candidate material to be used in photovoltaic applications. Finally, the thermoelectric properties reveal possible low-cost devices since FeMnScAl has shown a ZT value of 0.628 along with a high Seebeck coefficient of 196 μVK–1 at room temperature. With these results, it seems that FeMnScAl could be used in spintronic, thermoelectric, and green energy technologies. Further experiments are needed to confirm the efficacy of this material. Spintronics ; Materials science ; Photovoltaics ; Thermoelectric effect ; Alloy ; Quaternary ; Nanotechnology ; Condensed matter physics ; Engineering physics ; Photovoltaic system ; Metallurgy ; Electrical engineering ; Ferromagnetism ; Engineering ; Geology ; Physics Heusler alloys: electronic and magnetic properties ; Advanced Welding Techniques Analysis ; Intermetallics and Advanced Alloy Properties