jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Run Chen | Qianhui Bi | Tianyue Li | Shuming Wang | Shining Zhu | Zhenlin Wang
Source: Journal of Optics (article, 2023-02-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dual-wavelength chiral metasurfaces based on quasi-bound states in the continuum Abstract In this paper, we numerically demonstrate a dual-wavelength chiral metasurface with the chirality only existing at two resonant wavelengths, making use of the excitation of two quasi-bound states in the continuum (quasi-BICs). This chiral metasurface is constructed on the basis of photonic crystal slabs with square lattice of circular holes by introducing rectangular holes as perturbations. The two quasi-BICs supported by chiral metasurface are orthogonal to each other, thus the chirality at the two resonant wavelengths can be controlled independently by changing the geometry of the perturbations. Furthermore, a chirality-switchable metasurface is demonstrated taking advantage of the sensitivity of quasi-BICs to the variation of out-of-plane symmetry caused by changing refractive index of surroundings. The proposed chiral metasurface could find potential applications in nonlinear optics, sensing, imaging and near-to-eye displays. Chirality (physics) ; Optics ; Wavelength ; Physics ; Lattice (music) ; Nonlinear system ; Photonics ; Excitation ; Chiral symmetry ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Yorgos M. Psarellis | Michail E. Kavousanakis | Paul J. Dauenhauer | Ioannis G. Kevrekidis
Source: ACS Catalysis (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Writing the Programs of Programmable Catalysis It has long been known that non-steady state and periodic catalytic reactor operation in terms of temperature, pressure, and composition can lead to higher overall productivity and/or product selectivity than the best steady operation. Recently, the emergence of catalysts whose intrinsic properties can be made to oscillate with time, introduces advanced forcing capabilities that can be “programmed” into the catalysts to broaden the scope and applicability of periodic operation to surface chemistry. In this work, an algorithmic approach is implemented to significantly accelerate the discovery and optimization of periodic steady states of catalytic reactors. Decomposition of complex dynamics into fundamental mechanistic fast–slow steps is seen to improve conceptual understanding of the relationship between binding energy oscillation protocols and overall catalytic rates. Finding structured forcing protocols, optimally tailored to the multiple time scales of a given individual mechanism, requires an efficient search of high-dimensional parameter spaces. This is enabled here through active learning (Bayesian optimization, enhanced by our proposed Bayesian continuation). Implementation of these methods is shown to accelerate the evaluation of catalyst programs by up to several orders of magnitude. Faster screening of programmable catalysts to discover periodic steady states enables the optimization of catalytic operating protocols and thus opens the possibility for catalyst engineering based on optimal forcing programs to control rate and product selectivity, even for complex multistep catalytic mechanisms. Computer science Catalytic Processes in Materials Science ; Machine Learning in Materials Science ; Ammonia Synthesis and Nitrogen Reduction
Authors: Peng‐Hu Du | Cunzhi Zhang | Tingwei Li | Qiang Sun
Source: Physical review. B./Physical review. B (article, 2023-04-25)
Field: Materials Science — Materials Chemistry

Low lattice thermal conductivity with two-channel thermal transport in the superatomic crystal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">P</mml:mi><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:mi>Al</mml:mi><mml:msub><mml:mi>Br</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math> Designing novel crystalline materials composed of light and nontoxic elements, but with ultralow thermal conductivity insensitive to temperature, has been a long-standing challenge. One effective strategy is to utilize superatoms as building blocks to introduce hierarchical bonding and vibration for suppressing phonon velocity and enhancing high-order scattering. However, far fewer theoretical efforts have been made to understand the lattice dynamics and thermal transport in superatom-based materials. Herein, different from most of the existing works reported hitherto on atom-superatom hybrid systems, we carry out a comprehensive study on the phonon interaction and thermal transport in superatomic crystal $\mathrm{P}{\mathrm{H}}_{4}\mathrm{Al}{\mathrm{Br}}_{4}$ solely consisting of superatoms (superalkali and superhalogen), by employing homogeneous nonequilibrium molecular dynamics with active-learning potential, combined with density functional theory and unified theory of phonon thermal transport. We find that the supersalt $\mathrm{P}{\mathrm{H}}_{4}\mathrm{Al}{\mathrm{Br}}_{4}$ crystal exhibits amorphouslike ultralow lattice thermal conductivity of $0.329\ensuremath{-}0.286\phantom{\rule{0.16em}{0ex}}\mathrm{W}\phantom{\rule{0.16em}{0ex}}{\mathrm{m}}^{\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$ from 200 to 600 K. In particular, due to the strong quartic anharmonicity, the contribution of four-phonon scattering reaches 38% of total scattering rates at 300 K, while the phonon coherence's contribution is comparable with that of population, resulting from significant phonon localization. These theoretical findings demonstrate that superatom-assembled materials exhibit features distinguished from atom-based crystals and provide a unique platform for exploring ultralow thermal conductivity with enhanced two-channel thermal transport. Superatom ; Phonon ; Thermal conductivity ; Anharmonicity ; Scattering ; Crystal structure ; Lattice (music) ; Physics ; Condensed matter physics ; Atom (system on chip) ; Materials science ; Crystallography ; Chemistry ; Thermodynamics ; Quantum mechanics ; Electronic structure Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermal Expansion and Ionic Conductivity
Authors: Wasim M. F. Al-Masri | Ali Wadi | Mamoun F. Abdel–Hafez | Hashim A. Hashim | Ayman El‐Hag
Source: IEEE Transactions on Instrumentation and Measurement (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Partial Discharge Localization in Power Transformers Using Invariant Extended Kalman Filter This paper proposes a novel invariant extended Kalman filter (IEKF), a recently modified version of the extended Kalman filter (EKF), to estimate partial discharge (PD) location in a transformer insulation system model. An acoustic signal measurement is utilized to localize the PD location. Unlike conventional EKF methods, where the correction term used to update the state is linearly proportional to the output error, the correction term of the proposed algorithm is independent of the output error, resulting in a fast response with a significant reduction in the estimation error. In contrast to the EKF, the proposed method can successfully mimic the nonlinear dynamics and mitigate measurement noise stochasticity. Moreover, even if the measurement model fails to fully capture the PD’s dynamics, the IEKF will still sustain a reasonable performance. In contrast, conventional EKFs can easily diverge if a mismatch between the measurement model and the true measurement occurs. Experimental results are shown to verify the proposed method’s performance compared to a recently published variant of the EKF. Extended Kalman filter ; Invariant extended Kalman filter ; Control theory (sociology) ; Kalman filter ; Nonlinear system ; Transformer ; Invariant (physics) ; Computer science ; Algorithm ; Mathematics ; Engineering ; Artificial intelligence ; Voltage ; Physics High voltage insulation and dielectric phenomena ; Water Systems and Optimization ; Underwater Vehicles and Communication Systems
Authors: Xianrong Liang | Chenggang Yuan | Chaoying Wan | Xiaolong Gao | Chris Bowen | Min Pan
Source: Advanced Science (article, 2023-11-20)
Field: Materials Science — Polymers and Plastics

Soft Self‐Healing Robot Driven by New Micro Two‐Way Shape Memory Alloy Spring Soft robotic bodies are susceptible to mechanical fatigue, punctures, electrical breakdown, and aging, which can result in the degradation of performance or unexpected failure. To overcome these challenges, a soft self-healing robot is created using a thermoplastic methyl thioglycolate-modified styrene-butadiene-styrene (MG-SBS) elastomer tube fabricated by melt-extrusion, to allow the robot to self-heal autonomously at room temperature. After repeated damage and being separated into several parts, the robot is able to heal its stiffness and elongation to break to enable almost complete recovery of robot performance after being allowed to heal at room temperature for 24 h. The self-healing capability of the robot is examined across the material scale to robot scale by detailed investigations of the healing process, healing efficiency, mechanical characterization of the robot, and assessment of dynamic performance before and after healing. The self-healing robot is driven by a new micro two-way shape-memory alloy (TWSMA) spring actuator which achieved a crawling speed of 21.6 cm/min, equivalent to 1.57 body length per minute. An analytical model of the robot is created to understand the robot dynamics and to act as an efficient tool for self-healing robot design and optimization. This work therefore provides a new methodology to create efficient, robust, and damage-tolerant soft robots. Robot ; Materials science ; Crawling ; Actuator ; Shape-memory alloy ; Self-healing ; Stiffness ; Soft robotics ; Computer science ; Elastomer ; Mechanical engineering ; Composite material ; Artificial intelligence ; Engineering ; Medicine Polymer composites and self-healing ; Soft Robotics and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Pablo Salcedo‐Abraira | Catalina Biglione | Sérgio M. F. Vilela | Erik Svensson Grape | Nieves Ureña | Fabrice Salles | María Teresa Pérez‐Prior | Tom Willhammar | Philippe Trens | A. Várez | A. Ken Inge | Patricia Horcajada
Source: Chemistry of Materials (article, 2023-05-22)
Field: Chemistry — Inorganic Chemistry

High Proton Conductivity of a Bismuth Phosphonate Metal–Organic Framework with Unusual Topology Despite the interest in proton exchange membrane (PEM) technologies (fuel cells and electrolyzers) for energy applications, the low stability of the electrolyte materials under working conditions (i.e., humidity and temperature) is one of their major limitations. Metal–organic frameworks (MOFs) have recently emerged as promising electrolytes due to their higher stability compared with the currently applied organic polymers, proton conductivity, and outstanding porosity. Here, a novel robust Bi phosphonate MOF (branded as IEF-7) was successfully synthesized and fully characterized, exhibiting an unusual topology due to the irregular coordination geometry of the bismuth cations. Furthermore, IEF-7 exhibited potential porosity, very high chemical and thermal stability, and free −PO3H groups involved in its ultrahigh proton conductivity, reaching 1.39 × 10–2 S cm–1 at 90 °C and 90% relative humidity for, at least, 3 cycles. In order to improve the consolidation and shaping of the powder for testing its ion conductivity properties, a highly MOF-loaded composite (90 wt %) was prepared by adding a proton conductive sulfonated polysulfone binder. The proton conductivity of the resulting composite was in the same order of magnitude as the compacted MOF powder, making this polymeric composite electrolyte very promising for PEM technologies. Conductivity ; Bismuth ; Electrolyte ; Materials science ; Chemical engineering ; Proton exchange membrane fuel cell ; Porosity ; Composite number ; Proton ; Chemical stability ; Metal-organic framework ; Phosphonate ; Inorganic chemistry ; Composite material ; Chemistry ; Organic chemistry ; Physical chemistry ; Electrode ; Fuel cells Metal-Organic Frameworks: Synthesis and Applications ; Fuel Cells and Related Materials ; Covalent Organic Framework Applications
Authors: Xiaohong Ding | Yunchi Cai | Guofei Lu | Jiapeng Hu | Jinyun Zhao | Longhui Zheng | Zixiang Weng | Huanyu Cheng | Jing Lin | Lixin Wu
Source: Journal of Materials Chemistry C (article, 2023-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Stretchable superhydrophobic elastomers with on-demand tunable wettability for droplet manipulation and multi-stage reaction We report a facile approach to fabricating stretchable superhydrophobic surfaces with different microstructures (arc-shaped or V-shaped air pockets) for multi-stage liquid droplet micro-reactors. Materials science ; Wetting ; Elastomer ; On demand ; Nanotechnology ; Microstructure ; Contact angle ; Stage (stratigraphy) ; Composite material ; Computer science Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials ; Nanomaterials and Printing Technologies
Authors: Fabien Hannauer | Rachelle Black | Andrew Ray | Eugen Stulz | G. John Langley | Stephen W. Holman
Source: Rapid Communications in Mass Spectrometry (review, 2023-08-02)
Field: Chemistry — Spectroscopy

Review of fragmentation of synthetic single‐stranded oligonucleotides by tandem mass spectrometry from 2014 to 2022 The fragmentation of oligonucleotides by mass spectrometry allows for the determination of their sequences. It is necessary to understand how oligonucleotides dissociate in the gas phase, which allows interpretation of data to obtain sequence information. Since 2014, a range of fragmentation mechanisms, including a novel internal rearrangement, have been proposed using different ion dissociation techniques. The recent publications have focused on the fragmentation of modified oligonucleotides such as locked nucleic acids, modified nucleobases (methylated, spacer, nebularine and aminopurine) and modification to the carbon 2'-position on the sugar ring; these modified oligonucleotides are of great interest as therapeutics. Comparisons of different dissociation techniques have been reported, including novel approaches such as plasma electron detachment dissociation and radical transfer dissociation. This review covers the period 2014-2022 and details the new knowledge gained with respect to oligonucleotide dissociation using tandem mass spectrometry (without priori sample digestion) during that time, with a specific focus on synthetic single-stranded oligonucleotides. Chemistry ; Oligonucleotide ; Fragmentation (computing) ; Tandem mass spectrometry ; Mass spectrometry ; Nucleobase ; Electron-transfer dissociation ; Dissociation (chemistry) ; Collision-induced dissociation ; Nucleic acid ; Chromatography ; DNA ; Biochemistry ; Organic chemistry Mass Spectrometry Techniques and Applications ; Advanced biosensing and bioanalysis techniques ; DNA and Nucleic Acid Chemistry
Authors: Anca-Narcisa Neagu | Danielle Whitham | Logan Seymour | Norman Haaker | Isabella Pelkey | Costel C. Darie
Source: Proteomes (review, 2023-04-03)
Field: Chemistry — Spectroscopy

Proteomics-Based Identification of Dysregulated Proteins and Biomarker Discovery in Invasive Ductal Carcinoma, the Most Common Breast Cancer Subtype Invasive ductal carcinoma (IDC) is the most common histological subtype of malignant breast cancer (BC), and accounts for 70-80% of all invasive BCs. IDC demonstrates great heterogeneity in clinical and histopathological characteristics, prognoses, treatment strategies, gene expressions, and proteomic profiles. Significant proteomic determinants of the progression from intraductal pre-invasive malignant lesions of the breast, which characterize a ductal carcinoma in situ (DCIS), to IDC, are still poorly identified, validated, and clinically applied. In the era of "6P" medicine, it remains a great challenge to determine which patients should be over-treated versus which need to be actively monitored without aggressive treatment. The major difficulties for designating DCIS to IDC progression may be solved by understanding the integrated genomic, transcriptomic, and proteomic bases of invasion. In this review, we showed that multiple proteomics-based techniques, such as LC-MS/MS, MALDI-ToF MS, SELDI-ToF-MS, MALDI-ToF/ToF MS, MALDI-MSI or MasSpec Pen, applied to in-tissue, off-tissue, BC cell lines and liquid biopsies, improve the diagnosis of IDC, as well as its prognosis and treatment monitoring. Classic proteomics strategies that allow the identification of dysregulated protein expressions, biological processes, and interrelated pathway analyses based on aberrant protein-protein interaction (PPI) networks have been improved to perform non-invasive/minimally invasive biomarker detection of early-stage IDC. Thus, in modern surgical oncology, highly sensitive, rapid, and accurate MS-based detection has been coupled with "proteome point sampling" methods that allow for proteomic profiling by in vivo "proteome point characterization", or by minimal tissue removal, for ex vivo accurate differentiation and delimitation of IDC. For the detection of low-molecular-weight proteins and protein fragments in bodily fluids, LC-MS/MS and MALDI-MS techniques may be coupled to enrich and capture methods which allow for the identification of early-stage IDC protein biomarkers that were previously invisible for MS-based techniques. Moreover, the detection and characterization of protein isoforms, including posttranslational modifications of proteins (PTMs), is also essential to emphasize specific molecular mechanisms, and to assure the early-stage detection of IDC of the breast. Proteomics ; Biomarker discovery ; Breast cancer ; Biomarker ; Proteome ; Ductal carcinoma ; Cancer ; Transcriptome ; Biology ; Cancer research ; Pathology ; Medicine ; Computational biology ; Bioinformatics ; Internal medicine ; Gene ; Gene expression Advanced Proteomics Techniques and Applications ; Breast Cancer Treatment Studies ; Mass Spectrometry Techniques and Applications
Authors: Shoukun Yang | Xiaoyan Wang | Bien Tan
Source: Macromolecules (article, 2023-01-30)
Field: Materials Science — Materials Chemistry

Porosity Engineering of Hyper-Cross-Linked Polymers Based on Fine-Tuned Rigidity in Building Blocks and High-Pressure Methane Storage Applications Exploring the effect of the structural rigidity of selected building blocks on the resultant porosity of the desired polymers is crucial for the bottom-up design of hyper-cross-linked polymers. Herein, several novel polymers, based on two series building blocks with stepwise fine-tuned rigidity, were constructed by the low-cost solvent knitting method. Significantly, the porosity of these polymers is highly consistent with the structural rigidity of the basic building blocks, dramatically enhanced from a poor porous state to a micropore-rich framework, with an increase in BET surface areas from 248 to 1276 m2 g–1 for the HCPs based on monomers containing double benzene rings and from 37 to 2368 m2 g–1 for tetraphenyl-like monomer-based HCPs. The best performances, especially concerning methane adsorption capacity, are reached for the rigid 9,9′-spirobifluorene (SBF)-based HCP-SBF framework and flexible tetraphenylmethane (TPM)-based HCP-TPM, showing a 5–100 bar working capacity of 206 cm3 (STP: 273 K, 1 atm) cm–3 (0.296 g g–1) and 199 cm3 (STP) cm–3 (0.112 g g–1) at 273 K, respectively. The bottom-up-designed HCPs with engineered porosity are expected to become novel candidates for onboard methane storage. Porosity ; Polymer ; Rigidity (electromagnetism) ; Monomer ; Methane ; Adsorption ; Materials science ; Chemical engineering ; Structural rigidity ; Benzene ; Solvent ; Microporous material ; Composite material ; Polymer chemistry ; Chemistry ; Organic chemistry ; Structural engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Zhikai Zhang | Zhaoxin Liu | Cece Xue | Hongyi Chen | Xue Han | Yi Ren
Source: Communications Chemistry (review, 2023-12-11)
Field: Materials Science — Materials Chemistry

Amorphous porous organic polymers containing main group elements Amorphous porous organic polymers (aPOPs) are a type of highly crosslinked polymers. These polymers are generally constructed from rigid organic building blocks, which have become an important subclass of POPs with diverse applications. In the early stage of development, a wide range of carbon-based building blocks and network forming chemistry afforded a large library of aPOPs with rich structures and properties. Recently, implanting main group elements with diverse geometric structures and electronic configurations into aPOPs has proven to be a useful tool to fine-tune the structures and properties of these polymers. Herein, we outline the recent advances in the field of main group (MG)-aPOPs where main-group elements either played unique roles in tuning the structures and properties of MG-aPOPs, or offered new strategies in the synthesis of MG-aPOPs. Furthermore, this Review discusses various challenges remaining in the field from the perspectives of synthetic strategies and characterization techniques, and presents some specific studies that may potentially address the challenges. Polymer ; Amorphous solid ; Porosity ; Nanotechnology ; Materials science ; Characterization (materials science) ; Group (periodic table) ; Main group element ; Chemistry ; Organic chemistry ; Composite material ; Transition metal ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Jing Guo | Kaihua Zhang | Yanpei Wang | Haipeng Wei | Xiao Wang | Kun Yang | Zebing Zeng
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Fully-fused boron-doped olympicenes: modular synthesis, tunable optoelectronic properties, and one-electron reduction We report here a novel family of boraolympicenes, structurally featuring boron-doping at the concave 11a-position of their π-skeletons and synthetically prepared <i>via</i> a facile one-pot triply borylation-based double-fold borocyclization reaction. Despite having no bulky protecting groups, these boraolympicenes exhibit excellent chemical stability against air and moisture, ascribed to the significant π-electron delocalization over the vacant p <sub><i>z</i></sub> orbitals of boron atoms as evidenced by both single-crystallographic and theoretical analyses. More importantly, the modular synthesis of these boraolympicenes allows the fine-tuning of their physicochemical properties, endowing them with intriguing electronic features, such as intense visible-to-NIR absorption and low-lying LUMO energy levels (∼-3.8 eV) as well as tunable molecular stacking characteristics in the crystalline state. As a model compound, a radical-anion salt of 6-phenyl-11a-boraolympicene was further generated through chemical reduction and well characterized by UV-<i>vis</i>-NIR absorption, ESR, and IR spectroscopy. This radical anion salt is sensitive to air and moisture but shows persistent stability under inert conditions benefiting from its stable borataalkene-containing resonant form. Delocalized electron ; Boron ; Photochemistry ; HOMO/LUMO ; Doping ; Absorption spectroscopy ; Ion ; Absorption (acoustics) ; Chemistry ; Stacking ; Materials science ; Molecule ; Optoelectronics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials