jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andrew Lewis | Michael S. Dodd | Joevin Sourdon | Craig A. Lygate | Kieran Clarke | Stefan Neubauer | Damian J. Tyler | Oliver J. Rider
Source: NMR in Biomedicine (article, 2024-07-12)
Field: Chemistry — Spectroscopy

Hyperpolarized <sup>13</sup>C and <sup>31</sup>P MRS detects differences in cardiac energetics, metabolism, and function in obesity, and responses following treatment Obesity is associated with important changes in cardiac energetics and function, and an increased risk of adverse cardiovascular outcomes. Multi-nuclear MRS and MRI techniques have the potential to provide a comprehensive non-invasive assessment of cardiac metabolic perturbation in obesity. A rat model of obesity was created by high-fat diet feeding. This model was characterized using in vivo hyperpolarized [1-<sup>13</sup>C]pyruvate and [2-<sup>13</sup>C]pyruvate MRS, echocardiography and perfused heart <sup>31</sup>P MRS. Two groups of obese rats were subsequently treated with either caloric restriction or the glucagon-like peptide-1 analogue/agonist liraglutide, prior to reassessment. The model recapitulated cardiovascular consequences of human obesity, including mild left ventricular hypertrophy, and diastolic, but not systolic, dysfunction. Hyperpolarized <sup>13</sup>C and <sup>31</sup>P MRS demonstrated that obesity was associated with reduced myocardial pyruvate dehydrogenase flux, altered cardiac tricarboxylic acid (TCA) cycle metabolism, and impaired myocardial energetic status (lower phosphocreatine to adenosine triphosphate ratio and impaired cardiac ΔG<sub>~ATP</sub>). Both caloric restriction and liraglutide treatment were associated with normalization of metabolic changes, alongside improvement in cardiac diastolic function. In this model of obesity, hyperpolarized <sup>13</sup>C and <sup>31</sup>P MRS demonstrated abnormalities in cardiac metabolism at multiple levels, including myocardial substrate selection, TCA cycle, and high-energy phosphorus metabolism. Metabolic changes were linked with impairment of diastolic function and were reversed in concert following either caloric restriction or liraglutide treatment. With hyperpolarized <sup>13</sup>C and <sup>31</sup>P techniques now available for human use, the findings support a role for multi-nuclear MRS in the development of new therapies for obesity. Internal medicine ; Endocrinology ; Cardiac function curve ; Medicine ; Phosphocreatine ; Citric acid cycle ; Diastole ; Metabolism ; Chemistry ; Heart failure ; Energy metabolism Advanced NMR Techniques and Applications ; Electron Spin Resonance Studies ; Advanced MRI Techniques and Applications
Authors: Amal A. El-Sawy | Mohamed Heikal | Sahar M. Ibrahim | O. A. Mohamed
Source: Discover Applied Sciences (article, 2024-10-25)
Field: Materials Science — Materials Chemistry

Experimental and theoretical study on the physico-mechanical characteristics and radiation shielding capability of hardened alumina sludge waste-cement pastes containing MnFe2O4-nanoparticles This research investigates the impact of incorporating low-cost MnFe2O4 spinel nanoparticles (MF-NPs) at varying concentrations (0.5, 1, and 2 mass%) on the mechanical and physical properties of blended cement pastes. These pastes were produced by replacing different proportions (5, 10, and 15 mass%) of ordinary Portland cement (OPC) with activated alumina sludge waste (AAS), to promote sustainability. Also, the research examined the gamma radiation shielding effectiveness of certain hardened composites against a 137Cs gamma radiation source with an energy of 661.64 keV using a NaI (Tl) detector (Oxford Model) with 3″ × 3″, amplifier and 16 k multi-channel analyzer. The linear attenuation coefficient (LAC) of all the studded samples were calculated theoretically using a Monte Carlo code MCNP-5 code. The gamma radiation shielding properties were analyzed in depth using a Monte Carlo code MCNP-5 simulation model. The theoretical and experimental results for LAC were found to be in complete agreement. Phy-X/PSD software was applied to estimate the mass attenuation coefficient (MAC) for gamma radiation at various energies, as well as the effective atomic number (Zeff), mean free path (MFP), half-value layer (HVL), and tenth-value layer (TVL). The findings demonstrated that the addition of 0.5% MnFe2O4 nanoparticles (MF-NPs) to blended cement pastes exhibited the best physical and mechanical characteristics, as well as the most effective gamma radiation shielding. Materials science ; Radiation shielding ; Cement ; Electromagnetic shielding ; Nanoparticle ; Composite material ; Metallurgy ; Radioactive waste ; Waste management ; Nanotechnology ; Engineering Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Jing Qi | Chu Wang | Gan Wang | Patrick O’Neill | Srinivas Reddy Dubbaka | Hwee Ting Ang | Xuebo Chen | Jie Wu
Source: Angewandte Chemie International Edition (article, 2024-09-12)
Field: Chemistry — Organic Chemistry

Strain‐Release‐Driven Electrochemical Skeletal Rearrangement of Non‐Biased Alkyl Cyclopropanes/Butanes Capitalizing the inherent strain energy within molecules, strain-release-driven reactions have been widely employed in organic synthesis. Small cycloalkanes like cyclopropanes and cyclobutanes, with their moderate ring strain, typically require dense functionalization to induce bias or distal activation of (hetero) aromatic rings via single-electron oxidation for relieving the tension. In this study, we present a pioneering direct activation of alkyl cyclopropanes/butanes through electrochemical oxidation. This approach not only showcases the potential for ring-opening of cyclopropane/butane under electrochemical conditions but also streamlines the synthesis of diverse oxazolines and oxazines. The applicability of our method is exemplified by its broad substrate scopes. Notably, the products derived from cyclobutanes undergo a formal ring contraction to cyclopropanes, introducing an intriguing aspect to our discoveries. These discoveries mark a significant advancement in strain-release-driven skeletal rearrangement reactions of moderately strained rings, offering sustainable and efficient synthetic pathways for future endeavours. Alkyl ; Electrochemistry ; Strain (injury) ; Chemistry ; Stereochemistry ; Organic chemistry ; Electrode ; Medicine ; Internal medicine Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Edward O. Pyzer‐Knapp | Alessandro Curioni
Source: Current Opinion in Structural Biology (review, 2024-05-11)
Field: Materials Science — Materials Chemistry

Advancing biomolecular simulation through exascale HPC, AI and quantum computing Biomolecular simulation can act as both a digital microscope and a crystal ball; offering the potential for a deeper understanding of experimental observations whilst also presenting a forward-looking avenue for the in silico design and evaluation of hitherto unsynthesized compounds. Indeed, as the intricacy of our scientific inquiries has grown, so too has the computational prowess we seek to deploy in our pursuit of answers. As we enter the Exascale era, this mini-review surveys the computational landscape from both the point of view of the development of new and ever more powerful systems, and the simulations that are run on them. Moreover, as we stand on the cusp of a transformative phase in computational biology, this article offers a contemplative glance into the future, speculating on the profound implications of artificial intelligence and quantum computing for large-scale biomolecular simulations. Computer science ; Computational model ; Transformative learning ; Computational simulation ; Supercomputer ; Computational science ; Exascale computing ; Point (geometry) ; Nanotechnology ; Data science ; Artificial intelligence ; Parallel computing ; Psychology ; Materials science Machine Learning in Materials Science ; Gene Regulatory Network Analysis ; Scientific Computing and Data Management
Authors: Kiyoshi Matsuyama | Takumi Matsuoka | Masashi Eiro | Takafumi Kato | Tetsuya Okuyama
Source: ACS Omega (article, 2024-04-23)
Field: Chemistry — Inorganic Chemistry

PdRu Bimetallic Nanoparticles/Metal–Organic Framework Composite through Supercritical CO<sub>2</sub>–Assisted Immobilization Metal-nanoparticle (NP)/metal-organic framework (MOF) composites have attracted considerable attention as heterogeneous catalysts. Compared with porous carbon, silica, and alumina, the charge-transfer interaction between the metal NPs and the MOF accelerated the catalytic activity. In this study, PdRu bimetallic NPs were successfully immobilized on MOFs such as MIL-101(Cr) by using supercritical carbon dioxide. The STEM-EDX images show a uniform 3D distribution of the PdRu bimetallic NPs on MIL-101(Cr). The resulting PdRu@MIL-101(Cr) catalyst exhibited higher CO oxidation than monometal/MOF composites such as Pd@MIL-101(Cr) and Ru@MIL-101(Cr). Furthermore, PdRu@MIL-101(Cr) exhibited higher catalytic activity than PdRu@SiO<sub>2</sub>. This is because the particle size of the PdRu bimetallic NPs in MIL-101(Cr) was within the range of 2-3 nm. The synergistic effects were based on the combination of two metals, Pd and Ru, small bimetal particle formation, and charge-transfer interactions between the bimetal NPs and the MOF. These factors enhance the catalytic activity of the bimetal/MOF composites. Bimetal ; Bimetallic strip ; Metal-organic framework ; Supercritical fluid ; Catalysis ; Materials science ; Nanoparticle ; Chemical engineering ; Metal ; Composite number ; Supercritical carbon dioxide ; Chemistry ; Composite material ; Nanotechnology ; Metallurgy ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Carbon dioxide utilization in catalysis
Authors: Zehua Li | F. Eylul Sarac Oztuna | Katarzyna Skorupska | Olga Vinogradova | Afshan Jamshaid | Alexander Steigert | Christian Rohner | Maria Dimitrakopoulou | Maurício J. Prieto | Christian Künkel | Matuš Stredansky | Pierre Kube | Miriam Götte | Alexandra M. Dudzinski | Frank Girgsdies | Sabine Wrabetz | Wiebke Frandsen | Raoul Blume | Patrick Zeller | M. Muske | Daniel Delgado | Shan Jiang | Franz Schmidt | Tobias Köhler | Manuela Arztmann | Anna Efimenko | Johannes Frisch | Tathiana Midori Kokumai | Raul Garcia‐Diez | Marcus Bär | Adnan Hammud | Jutta Kröhnert | Annette Trunschke | Christoph Scheurer | Thomas Schmidt | Thomas Lunkenbein | Daniel Amkreutz | H. Kuhlenbeck | Vanessa J. Bukas | Axel Knop‐Gericke | Rutger Schlatmann | Karsten Reuter | Beatriz Roldán Cuenya | R. Schlögl
Source: Nature Communications (article, 2024-12-10)
Field: Chemistry — Inorganic Chemistry

Rationally designed laterally-condensed-catalysts deliver robust activity and selectivity for ethylene production in acetylene hydrogenation Future carbon management strategies require storage in elemental form, achievable through a sequence of CO<sub>2</sub> hydrogenation reactions. Hydrogen is recycled from molecular intermediates by dehydrogenation, and side product acetylene selectively hydrogenated to ethylene. Existing Pd alloy catalysts for gas purification underperform in concentrated feeds, necessitating novel concepts. Atomistic simulations unveil superior selectivity of Pd:C solid solutions that optimize chemisorption energies and preclude sub-surface hydrides, verified here with model thin films. Multiple design criteria deduced from conventional catalysts facilitate synthesizing a self-repairing Pd:C system of a laterally condensed catalyst (LCC). A Pd layer prepared on a designated SiO<sub>2</sub> buffer layer enables control of reactive interface, sub-surface volume and extended functional interface towards the buffer. Function and metric are supervised by operando micro-spectroscopy. This catalyst design shows, ethylene productivity >1 kmol<sub>C2H4</sub>/g<sub>Pd</sub>/hour is reproducibly achieved and benchmarked against known catalysts. Photovoltaics deposition technologies enable scalability on real-world substrates saving active metal. A design-of-experiment approach demonstrates the improvement potential of the LCC approach. Acetylene ; Selectivity ; Ethylene ; Catalysis ; Production (economics) ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Carbon dioxide utilization in catalysis
Authors: Dongmei Yao | Ling Xia | Gongke Li
Source: Biosensors (article, 2024-03-29)
Field: Materials Science — Materials Chemistry

Research Progress on the Application of Covalent Organic Framework Nanozymes in Analytical Chemistry Covalent organic frameworks (COFs) are porous crystals that have high designability and great potential in designing, encapsulating, and immobilizing nanozymes. COF nanozymes have also attracted extensive attention in analyte sensing and detection because of their abundant active sites, high enzyme-carrying capacity, and significantly improved stability. In this paper, we classify COF nanozymes into three types and review their characteristics and advantages. Then, the synthesis methods of these COF nanozymes are introduced, and their performances are compared in a list. Finally, the applications of COF nanozymes in environmental analysis, food analysis, medicine analysis, disease diagnosis, and treatment are reviewed. Furthermore, we also discuss the application prospects of COF nanozymes and the challenges they face. Covalent organic framework ; Nanotechnology ; Covalent bond ; Chemistry ; Biochemical engineering ; Analyte ; Computer science ; Materials science ; Organic chemistry ; Chromatography ; Engineering Advanced Nanomaterials in Catalysis ; Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Reza Monjezi | Alexandra Bouriakova | Ana Bjelić | Philippe M. Heynderickx | Geraldine J. Heynderickx | Dirk Poelman | Jean‐Marc Giraudon | Jean‐François Lamonier | Rino Morent | Joris Thybaut
Source: Chemical Engineering Journal (article, 2024-04-15)
Field: Materials Science — Materials Chemistry

Mechanistic insights into methane total oxidation over Cu/Hydroxyapatite catalyst synthesized with β-Cyclodextrin assistance Catalysis ; Calcination ; Chemistry ; Dispersion (optics) ; Catalytic oxidation ; Methane ; Adsorption ; Anaerobic oxidation of methane ; Redox ; Particle size ; Chemical engineering ; Oxygen storage ; Inorganic chemistry ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Mesoporous Materials and Catalysis
Authors: Yuan-Chiu Huang | Hanwen Hu | Y. R. Liu | Hui-Ching Hsieh | Kuan‐Neng Chen
Source: IEEE Journal of the Electron Devices Society (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Investigation of Photosensitive Polyimide With Low Coefficient of Thermal Expansion and Excellent Adhesion Strength for Advanced Packaging Applications In advanced packaging schemes, such as fan-out integration technology, photosensitive polyimide (PSPI) is the key material to the fabrication of panel level redistribution-layer (RDL). However, a large mismatch of coefficient of thermal expansion (CTE) between silicon (Si) and PSPI will cause serious warpage issue. Furthermore, polyimide deformation may occur under external heat and pressure, leading to deterioration of RDL reliability. In this work, PSPI with low CTE and excellent adhesion strength on different substrate was developed and evaluated by lithography test, adhesion test, and reliability test, showing the high feasibility for the application in advanced packaging process. Materials science ; Polyimide ; Thermal expansion ; Composite material ; Fabrication ; Electronic packaging ; Silicon ; Microelectromechanical systems ; Substrate (aquarium) ; Electronic engineering ; Layer (electronics) ; Optoelectronics ; Engineering Synthesis and properties of polymers ; 3D IC and TSV technologies ; Silicone and Siloxane Chemistry
Authors: Sebastiano Vasi | Salvatore V. Giofrè | Siglinda Perathoner | Domenico Mallamace | Salvatore Abate | U. Wanderlingh
Source: Materials (article, 2024-08-06)
Field: Materials Science — Materials Chemistry

X-ray Characterizations of Exfoliated MoS2 Produced by Microwave-Assisted Liquid-Phase Exfoliation An X-ray analysis of exfoliated MoS<sub>2</sub>, produced by means of microwave-assisted liquid-phase exfoliation (LPE) from bulk powder in 1-methyl-2-pyrrolidone (NMP) or acetonitrile (ACN) + 1-methyl-2-pyrrolidone (NMP) solvents, has revealed distinct structural differences between the bulk powder and the microwave-exfoliated samples. Specifically, we performed X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) measurements to identify the elements of our exfoliated sample deposited on a Si substrate by drop-casting, as well as their chemical state and its structural crystalline phase. In the exfoliated sample, the peaks pattern only partially resemble the theoretical Miller indices for MoS<sub>2</sub>. In contrast, the bulk powder's spectrum shows the characteristic peaks of the 2H polytype of MoS<sub>2</sub>, but with some broadening. Notable is the retention of partial crystallinity in the post-exfoliation phases, specifically in the normal-to-plane orientation, thus demonstrating the effectiveness of microwave-assisted techniques in producing 2D MoS<sub>2</sub> and attaining desirable properties for the material. XPS measurements confirm the success of the exfoliation procedure and that the exfoliated sample retains its original structure. The exfoliation process has been optimized to maintain the structural integrity of MoS<sub>2</sub> while enhancing its surface area and electrochemical performance, thereby making it a promising material for advanced electronic and optoelectronic applications ranging from energy storage to sensing devices under ambient conditions. Exfoliation joint ; Materials science ; Microwave ; Liquid phase ; Phase (matter) ; X-ray ; Chemical engineering ; Composite material ; Nanotechnology ; Optics ; Chemistry ; Graphene ; Organic chemistry ; Physics ; Computer science ; Engineering ; Telecommunications 2D Materials and Applications ; MXene and MAX Phase Materials ; Metal and Thin Film Mechanics
Authors: K. Radhakrishnan | R. Suriyaprakash | S. Shunmugakani | P. Saravanan | Jothi Vinoth Kumar | R. Mythili | Mohammad Khalid Al‐Sadoon | Madhappan Santhamoorthy
Source: Polymers for Advanced Technologies (article, 2024-10-01)
Field: Materials Science — Materials Chemistry

Sequential Detection of Hg<sup>2+</sup> and <scp>TNT</scp> Using a Nitrogen‐Doped Polymeric Carbon Dots On–Off–On Fluorescence Sensor ABSTRACT This work presents a fluorescence sensor based on nitrogen‐doped carbon dots (N‐CDs) utilized for sequential detection of Hg 2+ and TNT. The N‐CDs were produced by a simple and efficient hydrothermal process involving the combination of black bean extract with citric acid (CA) and ethylenediamine (EDA). The resulting N‐CDs exhibit a steady blue fluorescence with a significant quantum yield of 12%. We conducted a thorough investigation into the mechanism by which the fluorescence of NCDs is reduced in the presence of Hg 2+ . Our analyses, which included Stern–Volmer quenching tests, confirmed the development of a stable complex between N‐CDs and Hg 2+ . When the NCDs‐Hg 2+ complex was exposed to TNT, the fluorescence was selectively restored. This sequential “on–off–on” sensing capacity allows for efficient monitoring of both Hg 2+ and TNT, demonstrating good sensitivity and selectivity. The sensor has a low detection limit (LOD) of 3.1 and 46 nM for Hg 2+ ions and TNT in a linear range of 0–40 and 0–30 μM, respectively. This study emphasizes the potential application of N‐CDs for detecting heavy metals and explosives at the same time. It highlights their usefulness in sophisticated environmental sensing technologies that are suitable for important applications. Fluorescence ; Materials science ; Carbon fibers ; Nitrogen ; Doping ; Analytical Chemistry (journal) ; Nuclear chemistry ; Nanotechnology ; Chromatography ; Optoelectronics ; Organic chemistry ; Chemistry ; Optics ; Composite number ; Physics ; Composite material Carbon and Quantum Dots Applications ; Mercury impact and mitigation studies ; Molecular Sensors and Ion Detection
Authors: Zhengkai Li | Mingjie Zhang | Yuanzhi Chen | Junchang Lu | Z. Q. Wen | Banghu Wei | Mengyi Wang | Jiayue Xu | Qingli Zhang
Source: Advanced Photonics Nexus (article, 2024-11-18)
Field: Materials Science — Ceramics and Composites

Er3+-Yb3+-Tm3+ tri-doped La2O3-Al2O3 glasses for low-power-consumption ultrawideband on-chip optical waveguide amplifiers In the field of short-range optical interconnects, the development of low-power-consumption, ultrawideband on-chip optical waveguide amplifiers is of critical importance. Central to this advancement is the creation of host materials that require low pump power and provide ultrabroadband emission capabilities. We introduce a tri-doped lanthanum aluminate glass (composition: 5Er2O3-5Yb2O3-0.2Tm2O3-43.8La2O3-46Al2O3), which exhibits exceptional near-infrared (NIR) luminescence intensity, significantly outperforming other bands by 3 orders of magnitude. This glass can achieve an ultrawideband NIR gain spanning 478 nm, from 1510 to 1988 nm. Notably, the glass achieves positive optical gain with a low population inversion threshold (P>0.2), highlighting its efficiency and low-power consumption. The high glass transition temperature (Tg∼842°C) and large temperature difference (ΔT∼120°C) between Tg and the onset of crystallization (Tx) indicate excellent thermal stability, which is crucial for producing high-quality amorphous films for on-chip amplifiers. This research examines the unique energy levels and spectral properties of the Er3+-Yb3+-Tm3+ tri-doped glass, assessing its potential for use in ultrawideband on-chip optical waveguide amplifiers. This work lays the groundwork for low-power, ultrabroadband on-chip waveguide amplifiers, offering new avenues for short-range optical interconnect systems. Power consumption ; Amplifier ; Doping ; Chip ; Materials science ; Waveguide ; Power (physics) ; Optoelectronics ; Optical amplifier ; Optics ; Electrical engineering ; CMOS ; Physics ; Engineering ; Laser Glass properties and applications ; Photonic and Optical Devices ; Photonic Crystals and Applications