jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yoan Denis | Catherine Elissalde | Matthew R. Suchomel | Marion Gayot | François Weill | Christine Labrugère | Laëtitia Etienne | Mélanie Vaudescal | Nithavong Cam | U-Chan Chung | Helen Reverón | Jérôme Chevalier | Thomas Hérisson de Beauvoir | Claude Estournès | Cyril Aymonier | Graziella Goglio | Gilles Philippot
Source: Advanced Materials Technologies (article, 2023-12-18)
Field: Materials Science — Materials Chemistry

Continuous Flow Synthesis of Yttria‐Stabilized‐Zirconia Nanocrystals in Supercritical Solvothermal Conditions Abstract The synthesis of yttria‐stabilized zirconia nanoparticles with a fine control on the chemical composition and the distribution of yttrium cations is of major interest to master the mechanical, optical or ionic conduction properties of the final material. However, a fine control of this chemical homogeneity within the particles, especially above 5 mol.% of yttria (Y 2 O 3 ), is challenging with conventional synthesis routes. In the present study, for the first time the interest of using supercritical sol–gel like synthesis is demonstrated for the continuous production in a single step of high quality zirconia (ZrO 2 ) nanocrystals of 7 nm stabilized with Y 2 O 3 without post‐treatment. Three compositions are investigated, i.e., 1.5, 3, and 8 mol.% of Y 2 O 3 and in‐depth physico‐ chemical characterizations such as X‐ray diffraction, total X‐ray scattering, High‐resolution electron microscopy, Raman and X‐ray photoelectron spectroscopy are performed to asses and thus prove the successful synthesis of these different compositions while keeping a good chemical homogeneity. This enables to confirm that this original process leads to a unique and fine structural control for such small yttria‐doped zirconia nanocrystals. Yttria-stabilized zirconia ; Materials science ; Yttrium ; Cubic zirconia ; Supercritical fluid ; X-ray photoelectron spectroscopy ; Chemical engineering ; Raman spectroscopy ; Nanoparticle ; Nanocrystal ; Analytical Chemistry (journal) ; Nanotechnology ; Chemistry ; Ceramic ; Composite material ; Optics ; Organic chemistry ; Oxide ; Metallurgy Catalytic Processes in Materials Science ; Electronic and Structural Properties of Oxides ; Catalysis and Oxidation Reactions
Authors: Shiyuan Wang | Fei‐Yue Wang | Chuoqi Chen | Youxuan Wu | Junxin Chen | Hai Ou | Huanjun Chen | Ya‐Qing Bie | Shaozhi Deng
Source: Advanced Optical Materials (article, 2023-05-15)
Field: Materials Science — Materials Chemistry

Exciton Emission in Molybdenum Telluride Homobilayers with Fine‐Tuned Twist‐Angles Abstract Layered 2H‐molybdenum ditelluride (MoTe 2 ) is a promising near‐infrared material with optical activity, which enables hybrid‐integrated with silicon photonics for communication purposes. The use of various artificial hetero‐stacking or twist‐stacking techniques can further expand the emission bandwidth and offer more choices of optical‐active materials used as building blocks in on‐chip optoelectronic devices. However, while the twisting technique is an effective tool for adjusting interlayer interaction in van der Waals materials, a systematic experimental study of twisted MoTe 2 homobilayers is currently lacking. Here, a series of MoTe 2 homobilayers were prepared with precisely controlled twist‐angles from 0° to 60°, with a particular focus on the small‐twist region. Conducting photoluminescence measurements at low temperatures enabled observation of the evolution of exciton emission as the twist angle increases. Neutral and charged excitons were also identified in a dual‐gated 1.4° twisted MoTe 2 through gate‐dependent and field‐dependent photoluminescence measurements. Furthermore, spatially‐resolved photoluminescence measurements revealed the critical role of the interface conditions, including interlayer spacing and strain, in addition to the twist‐angle, in determining the excitonic behavior of the material. This study provides compelling experimental evidence for understanding the twist‐angle‐dependent excitonic behaviors in atomically thin semiconductors. Photoluminescence ; Materials science ; Exciton ; Stacking ; Twist ; Optoelectronics ; Semiconductor ; Photonics ; Luminescence ; van der Waals force ; Silicon ; Molybdenum ; Nanotechnology ; Condensed matter physics ; Physics ; Molecule 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Yong Yu | Fan‐Yi Meng | Chang Ding | Jianfeng Lv | Lei He | Jian-Qiao Han | Cong Wang | Kuang Zhang | Shanshan Xu | Qun Wu
Source: Heliyon (article, 2023-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Low-cost laser cutting fabricated all-metallic metamaterial near-field focusing lens In this work, a low-cost all-metal metamaterial near-field lens based on laser cutting technology is proposed. A novel spiral-slot structure is proposed to achieve miniaturized unit cells with an adjustable 360-degree phase shift at a length smaller than 0.2 times the operating wavelength. Since the unit is entirely constructed of stainless steel, it is resistant to high temperatures and high pressures compared to existing results. Moreover, a four-layer structure is used to increase the transmission coefficient. The final L-band near-field lens is constructed of 20 × 20 units. Simulation and measured results show that the half-power beamwidth of the focus is less than 211 mm from 1.52 GHz to 1.68 GHz at the focal spot observation plane of 500 mm from the lens. Since numerically controlled machine tools and three-dimensional printing are prohibitively expensive for machining large metal components, a low-cost all-metallic lens was manufactured using laser cutting technology. The measured results are in agreement with the simulation results. Lens (geology) ; Beamwidth ; Materials science ; Optics ; Laser cutting ; Laser ; Spiral (railway) ; Metamaterial ; Focal length ; Cardinal point ; Machining ; Wavelength ; Focal point ; Optoelectronics ; Mechanical engineering ; Engineering ; Physics ; Electrical engineering Metamaterials and Metasurfaces Applications ; Microwave Engineering and Waveguides ; Advanced Antenna and Metasurface Technologies
Authors: David J. Degnan | Kevin Zemaitis | L.A. Lewis | Lee Ann McCue | Lisa Bramer | James Fulcher | Dušan Veličković | Ljiljana Paša‐Tolić | Mowei Zhou
Source: Journal of the American Society for Mass Spectrometry (article, 2023-07-31)
Field: Chemistry — Spectroscopy

<i>IsoMatchMS</i> : Open-Source Software for Automated Annotation and Visualization of High Resolution MALDI-MS Spectra Due to its speed, accuracy, and adaptability to various sample types, matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) has become a popular method to identify molecular isotope profiles from biological samples. Often MALDI-MS data do not include tandem MS fragmentation data, and thus the identification of compounds in samples requires external databases so that the accurate mass of detected signals can be matched to known molecular compounds. Most relevant MALDI-MS software tools developed to confirm compound identifications are focused on small molecules (<i>e.g</i>., metabolites, lipids) and cannot be easily adapted to protein data due to their more complex isotopic distributions. Here, we present an R package called <i>IsoMatchMS</i> for the automated annotation of MALDI-MS data for multiple datatypes: intact proteins, peptides, and glycans. This tool accepts already derived molecular formulas or, for proteomics applications, can derive molecular formulas from a list of input peptides or proteins including proteins with post-translational modifications. Visualization of all matched isotopic profiles is provided in a highly accessible HTML format called a trelliscope display, which allows users to filter and sort by several parameters such as match scores and the number of peaks matched. <i>IsoMatchMS</i> simplifies the annotation and visualization of MALDI-MS data for downstream analyses. Chemistry ; Visualization ; Mass spectrometry ; Software ; Matrix-assisted laser desorption/ionization ; Proteomics ; Tandem mass spectrometry ; Annotation ; Data mining ; Computational biology ; Analytical Chemistry (journal) ; Computer science ; Chromatography ; Artificial intelligence ; Desorption ; Biochemistry Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Tao Wu | Renzhi Hu | Pinhua Xie | Lijie Zhang | Changjin Hu | Xiaoyan Liu | Jiawei Wang | Liujun Zhong | Jinzhao Tong | Wenqing Liu
Source: Sensors (article, 2023-06-16)
Field: Chemistry — Spectroscopy

A Mid-Infrared Quantum Cascade Laser Ultra-Sensitive Trace Formaldehyde Detection System Based on Improved Dual-Incidence Multipass Gas Cell Formaldehyde (HCHO) is a tracer of volatile organic compounds (VOCs), and its concentration has gradually decreased with the reduction in VOC emissions in recent years, which puts forward higher requirements for the detection of trace HCHO. Therefore, a quantum cascade laser (QCL) with a central excitation wavelength of 5.68 μm was applied to detect the trace HCHO under an effective absorption optical pathlength of 67 m. An improved, dual-incidence multi-pass cell, with a simple structure and easy adjustment, was designed to further improve the absorption optical pathlength of the gas. The instrument detection sensitivity of 28 pptv (1σ) was achieved within a 40 s response time. The experimental results show that the developed HCHO detection system is almost unaffected by the cross interference of common atmospheric gases and the change of ambient humidity. Additionally, the instrument was successfully deployed in a field campaign, and it delivered results that correlated well with those of a commercial instrument based on continuous wave cavity ring-down spectroscopy (R<sup>2</sup> = 0.967), which indicates that the instrument has a good ability to monitor ambient trace HCHO in unattended continuous operation for long periods of time. Trace gas ; Quantum cascade laser ; Formaldehyde ; Laser ; Humidity ; Absorption (acoustics) ; Absorption spectroscopy ; Cascade ; Environmental science ; Optics ; Materials science ; Chemistry ; Analytical Chemistry (journal) ; Optoelectronics ; Environmental chemistry ; Meteorology ; Chromatography Spectroscopy and Laser Applications ; Atmospheric and Environmental Gas Dynamics ; Atmospheric Ozone and Climate
Authors: Michel Lequime | I. Khan | Myriam Zerrad | Claude Amra
Source: Optics Express (article, 2023-01-24)
Field: Materials Science — Surfaces, Coatings and Films

Low coherence interferometric detection of the spectral dependence of the retro-reflection coefficient of an anti-reflective coated interface The measurement of very low reflection coefficients of anti-reflective coated interfaces has become a key issue for the realization of precision instruments such as the giant interferometers used for the detection of gravitational waves. We propose in this paper a method, based on low coherence interferometry and balanced detection, which not only allows to obtain the spectral dependence of this reflection coefficient in amplitude and phase, with a sensitivity of the order of 0.1 ppm and a spectral resolution of 0.2 nm, but also to eliminate any spurious influence related to the possible presence of uncoated interfaces. This method also implements a data processing similar to that used in Fourier transform spectrometry. After establishing the formulas that control the accuracy and the signal-to-noise ratio of this method, we present the results that provide a complete demonstration of its successful operation in various experimental conditions. Optics ; Interferometry ; Coherence (philosophical gambling strategy) ; Reflection coefficient ; Reflection (computer programming) ; Degree of coherence ; Astronomical interferometer ; Fourier transform ; Spurious relationship ; Physics ; Amplitude ; Realization (probability) ; Computer science Optical Coatings and Gratings ; Surface Roughness and Optical Measurements ; Adaptive optics and wavefront sensing
Authors: Okin Song | Dongjoon Rhee | Jihyun Kim | Myeongjin Jung | Sunkook Kim | In Soo Kim | Joohoon Kang
Source: IEEE Journal of Selected Topics in Quantum Electronics (article, 2023-08-22)
Field: Materials Science — Materials Chemistry

Solution-Processed 2D Transition Metal Dichalcogenide Networks for Scalable, Flexible Photosynaptic Device Arrays Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have shown promise as a class of optoelectronic material for flexible photosynaptic devices. However, widespread use of 2D TMDCs has been limited because producing high-quality, large-scale films on flexible substrates has still been challenging. Herein, we propose a facile solution processing strategy to realize large-scale arrays of flexible photosynaptic devices based on 2D TMDCs. Bulk molybdenum disulfide (MoS2) crystals were first electrochemically exfoliated into few-layer nanosheets using molecular intercalants, followed by dispersion in isopropyl alcohol for spin coating on flexible substrates. Large lateral size of the nanosheets along with good wettability of the dispersion enabled the formation of continuous MoS2 nanosheet networks for scalable device fabrication. Sulfur vacancies within the MoS2 channel served as trapping sites for photogenerated carriers and supported photocurrent retention characteristics needed to mimic synaptic functions. The device array successfully demonstrated reinforcement learning capabilities for image recognition under repeated optical pulse signals. Finally, the optoelectronic performance was fairly stable under mechanical bending because devices did not crack or delaminate from the substrate. Materials science ; Molybdenum disulfide ; Nanosheet ; Fabrication ; Optoelectronics ; Photocurrent ; Flexible display ; Substrate (aquarium) ; Nanotechnology ; Layer (electronics) ; Transition metal ; Monolayer ; Composite material ; Thin-film transistor 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Chong Teng | Daniel Huang | Elizabeth Donahue | Junwei Lucas Bao
Source: The Journal of Chemical Physics (article, 2023-12-05)
Field: Materials Science — Materials Chemistry

Exploring torsional conformer space with physical prior mean function-driven meta-Gaussian processes We present a novel approach for systematically exploring the conformational space of small molecules with multiple internal torsions. Identifying unique conformers through a systematic conformational search is important for obtaining accurate thermodynamic functions (e.g., free energy), encompassing contributions from the ensemble of all local minima. Traditional geometry optimizers focus on one structure at a time, lacking transferability from the local potential-energy surface (PES) around a specific minimum to optimize other conformers. In this work, we introduce a physics-driven meta-Gaussian processes (meta-GPs) method that not only enables efficient exploration of target PES for locating local minima but, critically, incorporates physical surrogates that can be applied universally across the optimization of all conformers of the same molecule. Meta-GPs construct surrogate PESs based on the optimization history of prior conformers, dynamically selecting the most suitable prior mean function (representing prior knowledge in Bayesian learning) as a function of the optimization progress. We systematically benchmarked the performance of multiple GP variants for brute-force conformational search of amino acids. Our findings highlight the superior performance of meta-GPs in terms of efficiency, comprehensiveness of conformer discovery, and the distribution of conformers compared to conventional non-surrogate optimizers and other non-meta-GPs. Furthermore, we demonstrate that by concurrently optimizing, training GPs on the fly, and learning PESs, meta-GPs exhibit the capacity to generate high-quality PESs in the torsional space without extensive training data. This represents a promising avenue for physics-based transfer learning via meta-GPs with adaptive priors in exploring torsional conformer space. Maxima and minima ; Conformational isomerism ; Prior probability ; Computer science ; Gaussian ; Global Positioning System ; Force field (fiction) ; Bayesian optimization ; Function (biology) ; Statistical physics ; Artificial intelligence ; Machine learning ; Mathematical optimization ; Physics ; Bayesian probability ; Mathematics ; Computational chemistry ; Chemistry ; Molecule ; Quantum mechanics ; Biology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Matthew R. Carbone | Hyeong Jin Kim | Chandima Fernando | Shinjae Yoo | Daniel Olds | Howie Joress | Brian DeCost | Bruce Ravel | Yugang Zhang | Phillip M. Maffettone
Source: Matter (article, 2023-12-12)
Field: Materials Science — Materials Chemistry

Flexible formulation of value for experiment interpretation and design The challenge of optimal design of experiments pervades materials science, physics, chemistry, and biology. Bayesian optimization has been used to address this challenge but requires framing experimental campaigns through the lens of maximizing some observable. However, this framing is insufficient for epistemic research goals that seek to comprehensively analyze a sample space, without an explicit scalar objective. In this work, we propose a flexible formulation of scientific value that recasts a dataset of input conditions and higher-dimensional observable data into a continuous, scalar metric. Intuitively, the function measures where observables change significantly, emulating the perspective of experts driving an experiment. We demonstrate this as a collaborative analysis tool and objective for optimization technique using two simulated and two experimental examples. The method is flexible, easily deployed, seamlessly compatible with existing optimization tools, can be extended to multi-modal and multi-fidelity experiments, and can integrate existing models of an experimental system. Observable ; Bayesian optimization ; Framing (construction) ; Computer science ; Fidelity ; Design of experiments ; Metric (unit) ; Scalar (mathematics) ; Mathematical optimization ; Mathematics ; Machine learning ; Physics ; Engineering ; Statistics Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Gaussian Processes and Bayesian Inference
Authors: Khrystyna Berladir | Zuzana Mitaľová | Ivan Pavlenko | Justyna Trojanowska | Vitalii Ivanov | Pavlo Volodymyrovych Rudenko
Source: Journal of Engineering Sciences (article, 2023-01-01)
Field: Materials Science — General Materials Science

Design and Manufacturing of Polymer Composite Materials Using Quality Management Methods Many factors influence the design and manufacturing of products from polymer composite materials. The expert assessment method was applied in the article for the corresponding analysis. A cause-and-effect diagram was built as a result of a preliminary analysis of the influence of factors on the primary indicator of product quality indicators (e.g., wear resistance). Based on the expert assessment results and quality function deployment analysis, the most critical factors affecting wear resistance were obtained: polymer brand, filler shape and size, technological parameters of mixing, pressing, sintering, and mechanical processing. Their impact was studied to establish quantitative dependencies. A stable value of the wear resistance of the product in the manufacturing process can be ensured by timely adjustment of the mixing, pressing, and sintering modes. As a result of the structural analysis of the process of developing materials with predetermined properties at the enterprise according to the IDEF0 methodology, the importance of assessing the risks associated with the process of multi-criteria optimization of their main quality indicators was confirmed. Quality (philosophy) ; Quality function deployment ; Product (mathematics) ; IDEF0 ; Process (computing) ; Ishikawa diagram ; Materials science ; Manufacturing engineering ; Process engineering ; Computer science ; Composite material ; Engineering ; Computer-integrated manufacturing ; Process integration ; Mathematics Material Properties and Applications ; Ergonomics and Human Factors ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Alexander Hauser | Alexander Feldner | Peter Treiber | Fabian A. Grimm | Jürgen Karl
Source: Sustainability (article, 2023-05-06)
Field: Materials Science — Materials Chemistry

Utilization of Synthetic Steel Gases in an Additively Manufactured Reactor for Catalytic Methanation The path to European climate neutrality by 2050 will require comprehensive changes in all areas of life. For large industries such as steelworks, this results in the need for climate-friendly technologies. However, the age structure of existing steelworks makes transitional solutions such as carbon capture, utilization and storage (CCUS) necessary as short-term measures. Hence, a purposeful option is the integration of technical syntheses such as methanation into the overall process. This work summarizes hydrogen-intensified methanation experiments with synthetic steel gases in the novel additively manufactured reactor ‘ADDmeth1’. The studies include steady-state operating points at various reactor loads. Blast furnace gas (BFG), basic oxygen furnace gas (BOFG) and three mixtures of these two gases serve as carbon sources. The methanation achieved methane yields of 93.5% for BFG and 95.0% for BOFG in the one-stage once-through setup. The results suggest a kinetic limitation in the case of BFG methanation, while an equilibrium limitation is likely for BOFG. There is a smooth transition in all respects between the two extreme cases. The reaction channel inlet temperature ϑin showed a large influence on the reactor ignition behavior. By falling below the threshold value, a blow-off occurred during experimental operation. By means of a simulation model, practical operating maps were created which characterize permissible operating ranges for ϑin as a function of the gas composition and the reactor load. Methanation ; Environmental science ; Ignition system ; Carbon fibers ; Nuclear engineering ; Methane ; Hydrogen ; Carbon capture and storage (timeline) ; Process engineering ; Waste management ; Chemistry ; Materials science ; Thermodynamics ; Engineering ; Climate change ; Geology Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions