jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wei Ding | Jingjing Yu | Francis Tsow | Laxmi Raj Jaishi | Buddhi Sagar Lamsal | Rick A. Kittelson | Sarwar Ahmed | Parashu Kharel | Yue Zhou | Xiaojun Xian
Source: npj 2D Materials and Applications (article, 2024-03-06)
Field: Materials Science — Materials Chemistry

Highly sensitive and reversible MXene-based micro quartz tuning fork gas sensors with tunable selectivity Abstract Due to their distinctive morphology, significant surface-to-volume ratio, and metal-like electrical conductivity, MXenes have emerged as highly promising gas-sensing materials. Traditional MXene-based gas sensors predominantly rely on the electrical conductivity of MXenes for signal transduction. However, it is crucial to explore alternative signal transduction mechanisms to fully unlock the potential of MXenes in gas sensing applications. In this study, we have successfully showcased the development of a mass-transduction-based MXene gas sensor, utilizing MXenes as the adaptable receptor and MQTF as the transducer. The interaction between the gas analyte and MXenes induces a change in mass, resulting in a resonant frequency shift of the MQTF. This signal transduction mechanism eliminates the dependency on the electrical conductivity of MXenes, offering a broader range of possibilities for chemical modification of MXenes without concerns about compromising their conductivity. By engineering Ti 3 C 2 T x surfaces, we have demonstrated high sensitivity and selectivity tuning of MXene-MQTF gas sensors for detecting CO, SO 2 , and NH 3 . This antisymmetric mass-transduction-based (low-cost, stable, sensitive, and practical tuning fork-based) MXene gas sensor demonstrated exceptional sensing performance, customizable selectivity, and high cost-effectiveness. This study paves the way for designing high-performance MXene-based chemical sensors and expands the scope of potential applications in air quality monitoring, wearable devices, the Internet of Things (IoT), and robotics. Tuning fork ; Selectivity ; Quartz ; Materials science ; Fork (system call) ; Nanotechnology ; Optoelectronics ; Chemistry ; Computer science ; Composite material ; Acoustics ; Physics ; Organic chemistry MXene and MAX Phase Materials ; Gas Sensing Nanomaterials and Sensors ; 2D Materials and Applications
Authors: Md Shafayatul Islam | K. Roy Chowdhury | S. Manjura Hoque | Ahmed Sharif
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Cationic and oxygen defect modulation for tailoring the bandgap and room temperature ferromagnetism of CuO <i>via</i> multiple d-block cations The potential of oxide-based dilute magnetic semiconductors (DMSs) for use in spintronics and magneto-optic devices has garnered a lot of attention over the years. Ferromagnetism ; Cationic polymerization ; Oxygen ; Band gap ; Block (permutation group theory) ; Materials science ; Modulation (music) ; Condensed matter physics ; Optoelectronics ; Chemistry ; Physics ; Polymer chemistry ; Mathematics ; Organic chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Magnesium Oxide Properties and Applications
Authors: Lucas Guillemard | Lutz Ackermann | Magnus J. Johansson
Source: Nature Communications (article, 2024-04-18)
Field: Chemistry — Organic Chemistry

Late-stage meta-C–H alkylation of pharmaceuticals to modulate biological properties and expedite molecular optimisation in a single step Catalysed C-H activation has emerged as a transformative platform for molecular synthesis and provides new opportunities in drug discovery by late-stage functionalisation (LSF) of complex molecules. Notably, small aliphatic motifs have gained significant interest in medicinal chemistry for their beneficial properties and applications as sp<sup>3</sup>-rich functional group bioisosteres. In this context, we disclose a versatile strategy with broad applicability for the ruthenium-catalysed late-stage meta-C(sp<sup>2</sup>)-H alkylation of pharmaceuticals. This general protocol leverages numerous directing groups inherently part of bioactive scaffolds to selectivity install a variety of medicinally relevant bifunctional alkyl units within drug compounds. Our strategy enables the direct modification of unprotected lead structures to quickly generate an array of pharmaceutically useful analogues without resorting to de novo syntheses. Moreover, productive late-stage modulation of key biological characteristics of drug candidates upon remote C-H alkylation proves viable, highlighting the major benefits of our approach to offer in drug development programmes. Alkylation ; Context (archaeology) ; Drug discovery ; Combinatorial chemistry ; Bifunctional ; Chemistry ; Computational biology ; Drug development ; Drug ; Nanotechnology ; Computer science ; Biology ; Pharmacology ; Organic chemistry ; Biochemistry ; Materials science ; Catalysis Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques
Authors: Shengwang Yuan | Yihao Hou | Shun Liu | Yunhai Ma
Source: Materials (article, 2024-03-09)
Field: Materials Science — Biomaterials

A Comparative Study on Rice Husk, as Agricultural Waste, in the Production of Silica Nanoparticles via Different Methods This study explores the conversion of agricultural waste into valuable industrial precursors, specifically focusing on the production of silica nanoparticles from rice husk (RH) via calcination and sol-gel processes. The synthesized particles underwent detailed analysis to assess their chemical composition, structural features, morphological characteristics, and size distribution. This comparative analysis evaluates the effectiveness of various methods in generating silica from RH and examines the impact of different drying techniques, including freeze-drying and conventional thermal drying, on the properties of the resulting silica nanoparticles. Utilizing a combination of sol-gel and freeze-drying techniques produced spherical nanoparticles with diameters of 10 to 20 nm, characterized by size uniformity, clear contours, and minimal aggregation. X-ray diffraction (XRD) analysis identified the amorphous nature of the silica, as evidenced by diffraction peaks typical of amorphous silica in the RH-derived samples processed via different methods. Significantly, the XRD patterns of the calcination-derived silica showed no foreign peaks, indicating a purer amorphous state. The findings of this study are anticipated to contribute to the development of innovative and efficient silica nanomaterials, fostering the sustainable use of agricultural waste. Husk ; Calcination ; Amorphous solid ; Materials science ; Nanomaterials ; Amorphous silica ; Nanoparticle ; Chemical engineering ; Nanotechnology ; Catalysis ; Organic chemistry ; Chemistry Clay minerals and soil interactions ; Recycling and utilization of industrial and municipal waste in materials production ; Silicon Effects in Agriculture
Authors: Amanda Sfeir | Christopher E. Shuck | Alexandre Fadel | Maya Marinova | Hervé Vezin | Jean‐Philippe Dacquin | Yury Gogotsi | Sébastien Royer | Said Laassiri
Source: Journal of the American Chemical Society (article, 2024-07-12)
Field: Materials Science — Materials Chemistry

Unlocking the Potential of MXene in Catalysis: Decorated Mo<sub>2</sub>CT<sub><i>x</i></sub> Catalyst for Ammonia Synthesis under Mild Conditions Ammonia, which is one of the most important chemicals for the synthesis of dyes, pharmaceuticals, and fertilizers, is produced by the reaction of molecular hydrogen with nitrogen, over an iron-based catalyst at 400-500 °C under pressure of over 100 bar. Decreasing the operating temperature and pressure of this highly energy-intensive process, developed by Haber and Bosch over 100 years ago, would decrease energy consumption in the world. In this work, we used two-dimensional Mo<sub>2</sub>CT<sub><i>x</i></sub> MXene as a support for a cobalt-based catalyst. The MXene functionalized by Co showed catalytic activity for ammonia synthesis from H<sub>2</sub> and N<sub>2</sub> at temperatures as low as 250 °C, without any pretreatment. The developed catalyst was highly active for ammonia synthesis, demonstrating a high rate of up to 9500 μmol g<sup>-1</sup><sub>active phase</sub> h<sup>-1</sup> at 400 °C under ambient pressure in steady-state conditions, and did not suffer from any deactivation after 15 days of reaction. The apparent activation energy (<i>E</i><sub>a</sub>) was found to be in the range of 68-74 kJ mol<sup>-1</sup>, which is in line with values reported for highly active catalysts. This improved catalyst may decrease the energy consumption in the synthesis of ammonia and its derivatives, as well as facilitate the use of ammonia as a hydrogen carrier for renewable energy storage. Catalysis ; Chemistry ; Ammonia production ; Ammonia ; Hydrogen ; Inorganic chemistry ; Cobalt ; Activation energy ; Chemical engineering ; Organic chemistry MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Ammonia Synthesis and Nitrogen Reduction
Authors: Pei Xiong | Zhihang Xu | Tai‐Sing Wu | Tong Yang | Qiong Lei | Jiangtong Li | Guangchao Li | Ming Yang | Y. L. Soo | Robert D. Bennett | Shu Ping Lau | Shik Chi Edman Tsang | Ye Zhu | Molly Meng‐Jung Li
Source: Nature Communications (article, 2024-01-10)
Field: Materials Science — Materials Chemistry

Synthesis of core@shell catalysts guided by Tammann temperature Designing high-performance thermal catalysts with stable catalytic sites is an important challenge. Conventional wisdom holds that strong metal-support interactions can benefit the catalyst performance, but there is a knowledge gap in generalizing this effect across different metals. Here, we have successfully developed a generalizable strong metal-support interaction strategy guided by Tammann temperatures of materials, enabling functional oxide encapsulation of transition metal nanocatalysts. As an illustrative example, Co@BaAl<sub>2</sub>O<sub>4</sub> core@shell is synthesized and tracked in real-time through in-situ microscopy and spectroscopy, revealing an unconventional strong metal-support interaction encapsulation mechanism. Notably, Co@BaAl<sub>2</sub>O<sub>4</sub> exhibits exceptional activity relative to previously reported core@shell catalysts, displaying excellent long-term stability during high-temperature chemical reactions and overcoming the durability and reusability limitations of conventional supported catalysts. This pioneering design and widely applicable approach has been validated to guide the encapsulation of various transition metal nanoparticles for environmental tolerance functionalities, offering great potential to advance energy, catalysis, and environmental fields. Nanomaterial-based catalyst ; Catalysis ; Materials science ; Reusability ; Nanotechnology ; Encapsulation (networking) ; Nanoparticle ; Oxide ; Transition metal ; Metal ; Chemical engineering ; Computer science ; Chemistry ; Metallurgy Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Tarekegn Heliso Dolla | Isiaka A. Lawal | Gizachew Wendimu Kifle | Samuel Chufamo Jikamo | Thabo Matthews | Nobanathi Wendy Maxakato | Xinying Liu | Mkhulu Mathe | D.G. Billing | Patrick Ndungu
Source: Scientific Reports (article, 2024-05-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mesoporous Mn-substituted MnxZn1−xCo2O4 ternary spinel microspheres with enhanced electrochemical performance for supercapacitor applications Extensive investigations have been carried out on spinel mixed transition metal oxide-based materials for high-performance electrochemical energy storage applications. In this study, mesoporous Mn-substituted Mn<sub>x</sub>Zn<sub>1-x</sub>Co<sub>2</sub>O<sub>4</sub> (ZMC) ternary oxide microspheres (x = 0, 0.3, 0.5, 0.7, and 1) were fabricated as electrode materials for supercapacitors through a facile coprecipitation method. Electron microscopy analysis revealed the formation of microspheres comprising interconnected aggregates of nanoparticles. Furthermore, the substitution of Mn into ZnCo<sub>2</sub>O<sub>4</sub> significantly improved the surface area of the synthesized samples. The electrochemical test results demonstrate that the ZMC3 oxide microspheres with an optimal Mn substitution exhibited enhanced performance, displaying the largest specific capacitance of 589.9 F g<sup>-1</sup> at 1 A g<sup>-1</sup>. Additionally, the ZMC3 electrode maintained a capacitance retention of 92.1% after 1000 cycles and exhibited a significant rate capability at a current density of 10 A g<sup>-1</sup>. This improved performance can be ascribed to the synergistic effects of multiple metals resulting from Mn substitution, along with an increase in the surface area, which tailors the redox behavior of ZnCo<sub>2</sub>O<sub>4</sub> (ZC) and facilitates charge transfer. These findings indicate that the incorporation of Mn into mixed transition metal oxides holds promise as an effective strategy for designing high-performance electrodes for energy storage applications. Supercapacitor ; Materials science ; Mesoporous material ; Spinel ; Coprecipitation ; Ternary operation ; Electrochemistry ; Oxide ; Chemical engineering ; Electrode ; Specific surface area ; Nanoparticle ; Energy storage ; Capacitance ; Transition metal ; Nanotechnology ; Catalysis ; Chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advancements in Battery Materials
Authors: Hao Lin | Xing‐Jie Liang | Yawen Zhang | Zijing Zhang | Yu Han | Yi Jin | Luwei Li | Andrea Magrini | Massimo Bottini | Shutao Gao | Jinchao Zhang
Source: Advanced Materials (article, 2024-10-13)
Field: Materials Science — Materials Chemistry

Fine‐Tuning the <i>d</i>‐Band Center Position of Zinc to Increase the Anti‐Tumor Activity of Single‐Atom Nanozymes The exceptional biocompatibility of Zn-based single-atom nanozymes (SAzymes) has led to extensive research in their application for disease diagnosis and treatment. However, the fully occupied 3d<sup>10</sup> electron configuration has seriously hampered the enzymatic-like activity of Zn-based SAzymes. Herein, a B-doped Zn-based SAzymes is fabricated by carbonizing zeolite-like Zn-based boron imidazolate framework at different temperatures (Zn-SAs@BNC<sub>x</sub>, x = 800, 900, 1000, and 1100 °C). The formed B─N bond yielded a local electric field, which changes the position of the d-band center and improved the oxidation state of Zn by facilitating the electron transfer from Zn to N to B. These changes enhanced the adsorption and activation of H<sub>2</sub>O<sub>2</sub> and O<sub>2</sub> by Zn-SAs@BNC<sub>1000</sub>, increasing the nanozymes' multi-enzyme catalytic activity. B doping led to 24.81-, 32.37-, and 13.98-fold increase in the peroxidase-, oxidase- and catalase-like, respectively, catalytic efficiency (K<sub>cat</sub>/K<sub>m</sub>) of Zn-SAs@BNC<sub>1000</sub> when compared with no B doping. In addition, Zn-SAs@BNC<sub>1000</sub> showed excellent ability to kill tumor cells both in vitro and in vivo. This study demonstrates that the modulation of the electron configuration of Zn is an effective strategy to develop efficient anti-tumor approaches by boosting the enzymatic activity of Zn-based SAzymes. Materials science ; Zinc ; Catalysis ; Doping ; Electron transfer ; Imidazolate ; Nanotechnology ; Nuclear chemistry ; Photochemistry ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Optoelectronics Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Michael Bartolf‐Kopp | Leanne De Silva | Antoine J.W.P. Rosenberg | Jürgen Gröll | Debby Gawlitta | Tomasz Jüngst
Source: Advanced Functional Materials (article, 2024-01-28)
Field: Materials Science — Biomaterials

Hybrid Co‐Spinning and Melt Electrowriting Approach Enables Fabrication of Heterotypic Tubular Scaffolds Resembling the Non‐Linear Mechanical Properties of Human Blood Vessels Abstract The current barrier to clinical translation of small‐caliber tissue‐engineered vascular grafts (TEVGs) is the long‐term patency upon implantation in vivo. Key contributors are thrombosis and stenosis caused by inadequate mechanical graft properties and mismatch of hemodynamic conditions. Herein, the authors report on an approach for the fabrication of a mechanically tunable bilayered composite TEVGs. Using a combination of solution electrospinning (SES) and melt electrowriting (MEW), it is shown that the mechanical properties can be tailored and the natural J‐shape of the stress–strain relationship can be recapitulated. Upon cell seeding, the luminal surface of the composite SES layers permits the formation of a confluent mature endothelium. MEW fibers provide structural support to promote stacking and orientation of MSCs in a near‐circumferential native vessel like direction. By adjusting the ratios of poly(ε‐caprolactone) and poly(ester‐urethane) during the SES process, TEVGs with a range of tunable mechanical properties can be manufactured. Notably, this hybrid approach permits modulation of the radial tensile properties of TEVGs to approximate different native vessels. Overall, a strategy for the fabrication of TEVGs with mechanical properties resembling those of native vessels which can help to accommodate long‐term patency of TEVGs at various treatment sites in future applications is demonstrated. Materials science ; Spinning ; Fabrication ; Composite material ; Nanotechnology Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Advanced Sensor and Energy Harvesting Materials
Authors: Shiqing Li | Kosmas L. Tsakmakidis | Tao Jiang | Qian Shen | Hang Zhang | Jinhua Yan | Shulin Sun | Linfang Shen
Source: Nature Communications (article, 2024-07-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unidirectional guided-wave-driven metasurfaces for arbitrary wavefront control Metasurfaces are capable of fully reshaping the wavefronts of incident beams in desired manners. However, the requirement for external light excitation and the resonant nature of their meta-atoms, make challenging their on-chip integration. Here, we introduce the concept and design of a fresh class of metasurfaces, driven by unidirectional guided waves, capable of arbitrary wavefront control based on the unique dispersion properties of unidirectional guided waves rather than resonant meta-atoms. Upon experimentally demonstrating the feasibility of our designs in the microwave regime, we numerically validate the introduced principle through the design of several microwave meta-devices using metal-air-gyromagnetic unidirectional surface magneto-plasmons, agilely converting unidirectional guided modes into the wavefronts of 3D Bessel beams, focused waves, and controllable vortex beams. We, further, numerically demonstrate sub-diffraction focusing, which is beyond the capability of conventional metasurfaces. Our unfamiliar yet practical designs may enable full, broadband manipulation of electromagnetic waves on deep subwavelength scales. Wavefront ; Physics ; Optics ; Diffraction ; Microwave ; Plasmon ; Bessel function ; Electromagnetic radiation ; Metamaterial Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Orbital Angular Momentum in Optics
Authors: Qiang Zhang | Keyang Ding | Tianwen Lyv | Xinda Wang | Qingyu Yin | Yiwen Zhang | Jing Yu | Yuhao Wang | Xiaotong Li | Zhuoyi Xiang | Feng, Kehua | Xiang Zhuang | Zeyuan Wang | Ming Qin | Mengyao Zhang | Jinlu Zhang | Jiyu Cui | Huang, Tao | Yan, Pengju | Renjun Xu | Hongyang Chen | Li, Xiaolin | Xiaohui Fan | Huabin Xing | Huajun Chen
Source: arXiv (Cornell University) (preprint, 2024-01-26)
Field: Materials Science — Materials Chemistry

Scientific Large Language Models: A Survey on Biological &amp; Chemical Domains Large Language Models (LLMs) have emerged as a transformative power in enhancing natural language comprehension, representing a significant stride toward artificial general intelligence. The application of LLMs extends beyond conventional linguistic boundaries, encompassing specialized linguistic systems developed within various scientific disciplines. This growing interest has led to the advent of scientific LLMs, a novel subclass specifically engineered for facilitating scientific discovery. As a burgeoning area in the community of AI for Science, scientific LLMs warrant comprehensive exploration. However, a systematic and up-to-date survey introducing them is currently lacking. In this paper, we endeavor to methodically delineate the concept of "scientific language", whilst providing a thorough review of the latest advancements in scientific LLMs. Given the expansive realm of scientific disciplines, our analysis adopts a focused lens, concentrating on the biological and chemical domains. This includes an in-depth examination of LLMs for textual knowledge, small molecules, macromolecular proteins, genomic sequences, and their combinations, analyzing them in terms of model architectures, capabilities, datasets, and evaluation. Finally, we critically examine the prevailing challenges and point out promising research directions along with the advances of LLMs. By offering a comprehensive overview of technical developments in this field, this survey aspires to be an invaluable resource for researchers navigating the intricate landscape of scientific LLMs. Computer science Machine Learning in Materials Science ; Topic Modeling
Authors: Marcin Szalkowski | Agata Kotulska | Magdalena Dudek | Zuzanna Korczak | Martyna Majak | Ł. Marciniak | Małgorzata Misiak | Katarzyna Prorok | Artiom Skripka | P. James Schuck | Emory M. Chan | Artur Bednarkiewicz
Source: Chemical Society Reviews (review, 2024-12-11)
Field: Materials Science — Materials Chemistry

Advances in the photon avalanche luminescence of inorganic lanthanide-doped nanomaterials Photon avalanche (PA)-where the absorption of a single photon initiates a 'chain reaction' of additional absorption and energy transfer events within a material-is a highly nonlinear optical process that results in upconverted light emission with an exceptionally steep dependence on the illumination intensity. Over 40 years following the first demonstration of photon avalanche emission in lanthanide-doped bulk crystals, PA emission has been achieved in nanometer-scale colloidal particles. The scaling of PA to nanomaterials has resulted in significant and rapid advances, such as luminescence imaging beyond the diffraction limit of light, optical thermometry and force sensing with (sub)micron spatial resolution, and all-optical data storage and processing. In this review, we discuss the fundamental principles underpinning PA and survey the studies leading to the development of nanoscale PA. Finally, we offer a perspective on how this knowledge can be used for the development of next-generation PA nanomaterials optimized for a broad range of applications, including mid-IR imaging, luminescence thermometry, (bio)sensing, optical data processing and nanophotonics. Nanomaterials ; Luminescence ; Materials science ; Absorption (acoustics) ; Doping ; Nanotechnology ; Lanthanide ; Nanophotonics ; Photon ; Nanoscopic scale ; Optoelectronics ; Optics ; Chemistry ; Physics ; Ion Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Luminescence and Fluorescent Materials