jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pavle Ramah | Rasmus Palm | Kenneth Tuul | Jaan Aruväli | Martin Må̊nsson | Enn Lust
Source: Reactions (article, 2023-10-11)
Field: Materials Science — Materials Chemistry

Confinement of LiAlH4 in a Mesoporous Carbon Black for Improved Near-Ambient Release of H2 LiAlH4 is a potential solid-state H2 storage material, where safe and efficient H2 storage is of critical importance for the transition towards a sustainable emission-free economy. To improve the H2 release and storage properties of LiAlH4, confinement in porous media decreases the temperature of H2 release and improves the kinetics, where considerably improved H2 release properties are accompanied by a loss in the total amount of H2 released. The capability of mesoporous carbon black to improve the H2 storage properties of confined LiAlH4 is investigated with temperature-programmed desorption and time-stability measurements using X-ray diffraction and N2 gas adsorption measurements to characterize the composite materials’ composition and structure. Here, we present the capability of commercial carbon black to effectively lower the onset temperature of H2 release to that of near-ambient, ≥295 K. In addition, the confinement in mesoporous carbon black destabilized LiAlH4 to a degree that during ≤14 days in storage, under Ar atmosphere and at ambient temperature, 40% of the theoretically contained H2 was lost due to decomposition. Thus, we present the possibility of destabilizing LiAlH4 to a very high degree and, thus, avoiding the melting step before H2 release at around 440 K using scaffold materials with fine-tuned porosities. Mesoporous material ; Carbon black ; Carbon fibers ; Chemical engineering ; Desorption ; Materials science ; Decomposition ; Carbon capture and storage (timeline) ; Porosity ; Hydrogen storage ; Adsorption ; Chemistry ; Nanotechnology ; Composite number ; Hydrogen ; Composite material ; Catalysis ; Organic chemistry Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Superconductivity in MgB2 and Alloys
Authors: Jakub Kupecki | Anna Niemczyk | Stanisław Jagielski
Source: ECS Meeting Abstracts (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Modeling Delamination of Electrodes of Solid Oxide Electrolyzers with Fuel Electrode as a Support Solid oxide electrolyzers (SOE) are the most efficient yet not fully mature devices for electrochemical production of hydrogen. These devices offer a great advantage in applications which make it possible to utilize process heat or steam to feed SOE for direct conversion of steam instead of water. However, the technology is prone to a degradation, as it combines advanced materials, requires dedicated fabrication techniques and it operates at elevated temperature, typically above 650ºC. One of the biggest challenges is the mitigation of degradation of solid oxide electrolyzers due to the delamination of the electrode. Several measures can be proposed to limit the process, however full elimination of this type of degradation is not yet possible. The good understanding of the mechanisms and consecutive steps which lead to deterioration of the interface between the electrolyte and air electrode of SOE is based on thorough experimental studies supported by the numerical modeling. In the study we present a delamination model, which can be used to identify the safe operating envelope of SOEs with a given structure and material composition. The mechanisms behind degradation through delamination are discussed with respect to the chemical and electrochemical potentials. This is complement by the discussion of criteria for the formation and propagation of cracks, taking into account the oxygen potential at the electrolyte-electrode interface. Moreover, the microstructural modifications of the electrodes, e.g. increase of its porosity, are discussed as one of the potential measures to substantially reduce the risk of delamination under design point and off-design operation of SOEs. The methodology of manipulating the porosity of the electrode by varying the content and type of pore forming agents was proposed in order to adjust the parameters of electrodes to the required microstructure. Results of the experimental characterization of cells fabricated in such a way are presented, and the guidelines for fine-tuning the microstructure are discussed with respect to the degradation mechanisms. Delamination (geology) ; Materials science ; Electrolyte ; Oxide ; Electrode ; Degradation (telecommunications) ; Electrochemistry ; Process engineering ; Composite material ; Computer science ; Metallurgy ; Chemistry ; Engineering Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Industrial Gas Emission Control
Authors: Hyun Park | Ruijie Zhu | E. A. Huerta | Santanu Chaudhuri | Emad Tajkhorshid | Donny Cooper
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-03-14)
Field: Materials Science — Materials Chemistry

End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals Pretrained models for &amp;quot;End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals&amp;quot; paper submitted to MLST journal. Hyperparameter ; Inference ; Artificial intelligence ; Training (meteorology) ; End-to-end principle ; Machine learning ; Computer science ; Physics Machine Learning in Materials Science
Authors: Yajvendra Kumar | Manmohan Singh Shishodia | B.P. Singh
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Transparent Conducting Oxides (Tcos) Based Gratings for Light Absorption in Near Infrared Spectrum Infrared ; Materials science ; Optoelectronics ; Absorption (acoustics) ; Absorption spectroscopy ; Visible spectrum ; Optics ; Physics Optical Coatings and Gratings ; Photonic and Optical Devices ; Semiconductor Lasers and Optical Devices
Authors: Saheed O. Sanni | Agnes Pholosi | Vusumzi Emmanuel Pakade | Hendrik G. Brink
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Chemistry — Organic Chemistry

Multivariable Optimization with Synergistic Influence on Carbon Yield Quantity by Pinecone Activated Carbon Prepared by Microwave-Assisted Koh Activation Yield (engineering) ; Multivariable calculus ; Carbon fibers ; Activated carbon ; Microwave ; Materials science ; Composite number ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material ; Computer science ; Engineering ; Adsorption Microwave-Assisted Synthesis and Applications ; Adsorption, diffusion, and thermodynamic properties of materials ; Mesoporous Materials and Catalysis
Authors: Aidan Campbell | Valerio Vitale | Mauro Brotons‐Gisbert | Hyeonjun Baek | Takashi Taniguchi | Kenji Watanabe | Johannes Lischner | Brian D. Gerardot
Source: arXiv (Cornell University) (preprint, 2023-03-09)
Field: Materials Science — Materials Chemistry

The interplay of field-tunable strongly correlated states in a multi-orbital moiré system The interplay of charge, spin, lattice, and orbital degrees of freedom leads to a wide range of emergent phenomena in strongly correlated systems. In heterobilayer transition metal dichalcogenide moiré systems, recent observations of Mott insulators and generalized Wigner crystals are well described by triangular lattice single-orbital Hubbard models based on K-valley derived moiré bands. Richer phase diagrams, mapped onto multi-orbital Hubbard models, are possible with hexagonal lattices in $Γ$-valley derived moiré bands and additional layer degrees of freedom. Here we report the tunable interaction between strongly correlated hole states hosted by $Γ$- and K-derived moiré bands in a monolayer MoSe$_2$ / natural WSe$_2$ bilayer device. To precisely probe the nature of the correlated states, we optically characterise the behaviour of exciton-polarons and distinguish the layer and valley degrees of freedom. We find that the honeycomb $Γ$-band gives rise to a charge-transfer insulator described by a two-orbital Hubbard model with inequivalent $Γ_\mathrm{A}$ and $Γ_\mathrm{B}$ orbitals. With an out-of-plane electric field, we re-order the $Γ_\mathrm{B}$- and K-derived bands energetically, driving an abrupt redistribution of carriers to the layer-polarized K orbital where new correlated states are observed. Finally, by fine-tuning the band-alignment, we obtain degeneracy of the $Γ_\mathrm{B}$ and K orbitals at the Fermi level. In this critical condition, stable Wigner crystals with carriers distributed across the two orbitals are observed until the Fermi-level reaches one hole per lattice site, whereupon the system collapses into a filled $Γ_\mathrm{B}$ orbital. Our results establish a platform to investigate the interplay of charge, spin, lattice, and layer geometry in multi-orbital Hubbard model Hamiltonians. Condensed matter physics ; Physics ; Atomic orbital ; Mott insulator ; Hubbard model ; Quantum mechanics ; Electron ; Superconductivity 2D Materials and Applications ; Perovskite Materials and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Mingming Sun | Wei Guo | Hepeng Zhang | Qiuyu Zhang
Source: Small (article, 2023-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward Ultrahigh‐Rate Energy Storage of 3000 mV s<sup>−1</sup> in Hollow Carbon: From Methodology to Surface‐to‐Bulk Synergy Insights Despite great efforts on economical and functionalized carbon materials, their scalable applications are still restricted by the unsatisfying energy storage capability under high-rate conditions. Herein, theoretical and methodological insights for surface-to-bulk engineering of multi-heteroatom-doped hollow porous carbon (HDPC) is presented, with subtly designed Zn(OH)F nanoarrays as the template. This fine-tuned HDPC delivers an ultrahigh-rate energy storage capability even at a scan rate of 3000 mV s<sup>-1</sup> (fully charged within 0.34 s). It preserves a superior capacitance of 234 F g<sup>-1</sup> at a super-large current density of 100 A g<sup>-1</sup> and showcases an ultralong cycling life without capacitance decay after 50 000 cycles. Through dynamic and theoretical analysis, the key role of in situ surface-modified heteroatoms and defects in decreasing the K<sup>+</sup> -adsorption/diffusion energy barrier is clarified, which cooperates with the porous conductive highways toward enhanced surface-to-bulk activity and kinetics. In situ Raman further aids in visualizing the reversibly dynamic adsorption/releasing of the electrolyte ions on the tailored carbon structure during the charge/discharge process. The potential of the design concept is further evidenced by the enhanced performances in water-in-salt electrolytes. This surface-to-bulk nanotechnology opens the path for developing high-performance energy materials to better meet the practical requirements in future. Heteroatom ; Materials science ; Electrolyte ; Energy storage ; Nanotechnology ; Carbon fibers ; Adsorption ; Capacitance ; Chemical engineering ; Supercapacitor ; Raman spectroscopy ; Porosity ; Electrode ; Chemistry ; Composite material ; Physical chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Qian Xu | Xinjian Li | Lin Tan | Jong-Ho Lee | Yan Xia | Qingsong Cai | Yanhua Zheng | Hongxia Wang | Philip L. Lorenzi | Zhimin Lu
Source:  (preprint, 2023-04-03)
Field: Materials Science — Biomaterials

Data from Conversion of PRPS Hexamer to Monomer by AMPK-Mediated Phosphorylation Inhibits Nucleotide Synthesis in Response to Energy Stress &lt;div&gt;Abstract&lt;p&gt;Tumors override energy stress to grow. However, how nucleotide synthesis is regulated under energy stress is unclear. We demonstrate here that glucose deprivation or hypoxia results in the AMPK-mediated phosphorylation of phosphoribosyl pyrophosphate synthetase 1 (PRPS1) S180 and PRPS2 S183, leading to conversion of PRPS hexamers to monomers and thereby inhibiting PRPS1/2 activity, nucleotide synthesis, and nicotinamide adenine dinucleotide (NAD) production. Knock-in of nonphosphorylatable PRPS1/2 mutants, which have uninhibited activity, in brain tumor cells under energy stress exhausts cellular ATP and NADPH and increases reactive oxygen species levels, thereby promoting cell apoptosis. The expression of those mutants inhibits brain tumor formation and enhances the inhibitory effect of the glycolysis inhibitor 2-deoxy-d-glucose on tumor growth. Our findings highlight the significance of recalibrating tumor cell metabolism by fine-tuning nucleotide and NAD synthesis in tumor growth.&lt;/p&gt;&lt;p&gt;&lt;b&gt;Significance:&lt;/b&gt; Our findings elucidate an instrumental function of AMPK in direct regulation of nucleic acid and NAD synthesis in tumor cells in response to energy stress. AMPK phosphorylates PRPS1/2, converts PRPS1/2 hexamers to monomers, and inhibits PRPS1/2 activity and subsequent nucleotide and NAD synthesis to maintain tumor cell growth and survival. &lt;i&gt;Cancer Discov; 8(1); 94–107. ©2017 AACR.&lt;/i&gt;&lt;/p&gt;&lt;p&gt;&lt;i&gt;This article is highlighted in the In This Issue feature, p. 1&lt;/i&gt;&lt;/p&gt;&lt;/div&gt; Random hexamer ; Monomer ; AMPK ; Nucleotide ; Phosphorylation ; Chemistry ; Biochemistry ; Organic chemistry ; Protein kinase A ; Gene ; Polymer biodegradable polymer synthesis and properties ; Ferrocene Chemistry and Applications ; DNA and Nucleic Acid Chemistry
Authors: Qian Xu | Xinjian Li | Lin Tan | Jong-Ho Lee | Yan Xia | Qingsong Cai | Yanhua Zheng | Hongxia Wang | Philip L. Lorenzi | Zhimin Lu
Source:  (preprint, 2023-04-03)
Field: Materials Science — Biomaterials

Data from Conversion of PRPS Hexamer to Monomer by AMPK-Mediated Phosphorylation Inhibits Nucleotide Synthesis in Response to Energy Stress &lt;div&gt;Abstract&lt;p&gt;Tumors override energy stress to grow. However, how nucleotide synthesis is regulated under energy stress is unclear. We demonstrate here that glucose deprivation or hypoxia results in the AMPK-mediated phosphorylation of phosphoribosyl pyrophosphate synthetase 1 (PRPS1) S180 and PRPS2 S183, leading to conversion of PRPS hexamers to monomers and thereby inhibiting PRPS1/2 activity, nucleotide synthesis, and nicotinamide adenine dinucleotide (NAD) production. Knock-in of nonphosphorylatable PRPS1/2 mutants, which have uninhibited activity, in brain tumor cells under energy stress exhausts cellular ATP and NADPH and increases reactive oxygen species levels, thereby promoting cell apoptosis. The expression of those mutants inhibits brain tumor formation and enhances the inhibitory effect of the glycolysis inhibitor 2-deoxy-d-glucose on tumor growth. Our findings highlight the significance of recalibrating tumor cell metabolism by fine-tuning nucleotide and NAD synthesis in tumor growth.&lt;/p&gt;&lt;p&gt;&lt;b&gt;Significance:&lt;/b&gt; Our findings elucidate an instrumental function of AMPK in direct regulation of nucleic acid and NAD synthesis in tumor cells in response to energy stress. AMPK phosphorylates PRPS1/2, converts PRPS1/2 hexamers to monomers, and inhibits PRPS1/2 activity and subsequent nucleotide and NAD synthesis to maintain tumor cell growth and survival. &lt;i&gt;Cancer Discov; 8(1); 94–107. ©2017 AACR.&lt;/i&gt;&lt;/p&gt;&lt;p&gt;&lt;i&gt;This article is highlighted in the In This Issue feature, p. 1&lt;/i&gt;&lt;/p&gt;&lt;/div&gt; Random hexamer ; AMPK ; Monomer ; Phosphorylation ; Nucleotide ; Stress (linguistics) ; Chemistry ; Cell biology ; Biochemistry ; Biology ; Protein kinase A ; Gene ; Organic chemistry ; Polymer biodegradable polymer synthesis and properties ; Ferrocene Chemistry and Applications ; DNA and Nucleic Acid Chemistry
Authors: Gengsui Tian | Yulu Li | Yao Chen | Tainan Duan | Dingqin Hu | Peihao Huang | Qianqian Chen | Heng Liu | Haiyan Chen | Xinhui Lu | Shirong Lu | Zeyun Xiao
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Relocating Selenium Alkyl Chain Enables Efficient All-Small Molecule Organic Solar Cells Selenium ; Alkyl ; Organic molecules ; Organic solar cell ; Chain (unit) ; Chemistry ; Molecule ; Materials science ; Nanotechnology ; Organic chemistry ; Physics ; Polymer ; Astronomy Quantum Dots Synthesis And Properties ; Molecular Junctions and Nanostructures ; Silicon Nanostructures and Photoluminescence
Authors: Fan Yang | Jitao Li | Zhen Yue | Qianyun Zhang | Hui Li | Chunyu Song | Xin Ding | Yangting Zhang | Jianquan Yao
Source:  (article, 2023-10-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Refractive index sensing based on bound states in the continuum in all-dielectric metasurface Bound states in the continuum (BICs) are waves that lie inside the radiation continuum but are completely bound without any leakage of energy. Theoretically, they have infinite lifetimes and radiation quality factors, which have non-radiative characteristics with zero linewidth. By introducing structural perturbation, BICs suffer limited leakage and transform into observable quasi-BICs with a finite quality factor. Metasurfaces based on BICs have become an emerging tool in the field of high-sensitivity sensing because they possess high-quality factors and can enhance the interaction between light and matter. Here, we design an all-dielectric metasurface based on symmetry-protected quasi-BICs, consisting of an asymmetric elliptic pillar. By breaking the C2 symmetry of the structure, the BIC state transforms into quasi-BIC, and a sharp Fano resonance is obtained in the near-infrared band. The quality factor and working frequency can be adjusted by fine-tuning the asymmetric parameters. The eigenmode analysis of the structure is performed. Besides, the refractive index sensing performance of the proposed metasurface is investigated. With the increase in the environmental refractive index, the resonant wavelengths of the transmission spectra have a redshift, which indicates that the designed metasurface is sensitive to the changes in the environmental refractive index. The sensing sensitivity is calculated as 277 nm/RIU, and the FOM (figure of merit) is 396. This design provides a new way for the design of high-sensitivity and microchannel integrated sensors, which has potential applications in the fields of biological and chemical sensing. Fano resonance ; Refractive index ; Figure of merit ; Bound state ; Laser linewidth ; Dielectric ; Optics ; Physics ; Q factor ; Optoelectronics ; Plasmon ; Resonator ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: special to C EN Fernando Gomollón-Bel
Source: C&EN Global Enterprise (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

AI accelerates MOF synthesis Researchers have trained ChatGPT to create a chemistry lab assistant that summarizes with high accuracy information about synthesis from papers ( J. Am. Chem. Soc. 2023, DOI: 10.1021/jacs.3c05819 ). The program extracts over 26,000 parameters from peer-reviewed articles and supporting information about metal-organic frameworks (MOFs) . Once trained, it is able to answer questions about the preparation of MOFs quickly and accurately. The ChatGPT models mined the supporting information of hundreds of MOF papers in which data on synthesis are unstructured and sparse, often extended over hundreds of pages. The researchers developed a filtering strategy that increases the efficiency of that process, says Omar Yaghi of the University of California, Berkeley, the lead author of the study. Large language models like ChatGPT can be prone to responses that seem correct but aren’t. The team minimized these misleading affirmations with careful prompt engineering. “It’s a means of training ChatGPT,” Yaghi says. Computer science ; Process (computing) ; Metal-organic framework ; Chemistry ; Programming language Machine Learning in Materials Science
Authors: Kyu Min Sim | Jisu Kwon | Jinhyuk Ma | Won Jun Pyo | Dowan Kim | Yun‐Mo Sung | Sang Yong Nam | Taiha Joo | Sungjee Kim | Dae Sung Chung
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Stoichiometric Engineering of Ag2s Nanocrystals to Realize High-Performance for Organic-Inorganic Hybrid Photodiode Stoichiometry ; Nanocrystal ; Photodiode ; Materials science ; Optoelectronics ; Nanotechnology ; Chemical engineering ; Chemistry ; Engineering ; Organic chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Alexander Kornienko | Sylvestre Bonnet
Source: Molecular Cancer Therapeutics (article, 2023-12-01)
Field: Chemistry — Organic Chemistry

Abstract A027: A photoactivatable microtubule-targeting rigidin prodrug Abstract Analogues of marine alkaloid rigidins have been found to kill cancer cells at nanomolar concentrations by targeting the microtubule network. Here, a rigidin analogue containing a thioether group was “caged” by coordination of its thioether group to a photosensitive ruthenium polypyridyl complex. In the dark, the coordinated ruthenium fragment prevented the rigidin analogue from inhibiting tubulin polymerization and reduced its toxicity in 2D cancer cell lines monolayers, 3D lung cancer tumor spheroids (A549), and in a lung cancer tumor xenograft (A549) in nude mice. Photochemical activation of the prodrug upon green light irradiation led to the photosubstitution of the thioether ligand by water, thereby releasing the free rigidin analogue capable of inhibiting the polymerization of tubulin. In cancer cells, such photorelease was accompanied by a drastic reduction of cell growth, not only when the cells were grown in normoxia (21% O2) but also, remarkably, in hypoxic conditions (1% O2). In vivo, light activation of the compound in the tumor led to 30% tumor volume reduction, which represents the first demonstration of the efficacy of a ruthenium-based photocaged compounds in a tumor xenograft. In subsequent unpublished work, we fine-tuned the excited states in this complex by adding an amide functional group on the ruthenium cage. By doing so, a new caged complex was obtained that was activated by red light (instead of green light). We demonstrated the red light activation of this compound in solution and in vitro. This result demonstrates that functionalization of ruthenium cage with electron-withdrawing groups can radically enhance their photochemical properties, which is essential for this method development (red light penetrates better into tissues than green light). We will present our results of in vivo testing of this caged compound activated by tumor penetrable red light, where significant tumor reduction is seen in mice xenografted with subcutaneous human uveal melanoma liver metastatic cells. Citation Format: Alexander Kornienko, Sylvestre Bonnet. A photoactivatable microtubule-targeting rigidin prodrug [abstract]. In: Proceedings of the AACR-NCI-EORTC Virtual International Conference on Molecular Targets and Cancer Therapeutics; 2023 Oct 11-15; Boston, MA. Philadelphia (PA): AACR; Mol Cancer Ther 2023;22(12 Suppl):Abstract nr A027. Ruthenium ; Chemistry ; Thioether ; Prodrug ; Cancer cell ; A549 cell ; Tubulin ; In vivo ; In vitro ; Biophysics ; Stereochemistry ; Microtubule ; Biochemistry ; Cancer ; Biology ; Cell biology Click Chemistry and Applications ; Nanoplatforms for cancer theranostics ; Chemical Synthesis and Analysis
Authors: Wanwen Liang | Zhijia Luo | Zewei Liu | Xingchuan Wei | Weiquan Cai
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Nitrogen-Doped Carbon Particles with Distinctive Ethylene Adsorption Selectivity for Efficient Ethylene/Acetylene Separation Acetylene ; Ethylene ; Selectivity ; Adsorption ; Nitrogen ; Carbon fibers ; Doping ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Catalysis ; Composite material ; Composite number ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Zeolite Catalysis and Synthesis