jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ozan Can Zehni | Ian A. Kinloch | Mark A. Bissett | CHRISTINA VALLES
Source:  (article, 2023-09-12)
Field: Materials Science — Materials Chemistry

INVESTIGATION OF IMPACT DAMAGE ON GFRP/MWCNT FOR STRUCTURAL HEALTH MONITORING The primary objective of the present study was to investigate the detection of Barely Visible Impact Damage (BVID) in composites, a crucial problem that needed to be addressed. To accomplish this, the researchers measured the resistance changes in two glass fibre layers coated with Multi-Walled Carbon Nanotubes (MWCNTs), embedded in the laminate, during the impact test. The results of the experiments performed at various impact energy levels indicated that resistance change could be effectively used to detect BVID. Furthermore, the maximum average resistance change ratio was found to be 9 % for 20J impact tests. The system's capability to detect repeated impact damage was further demonstrated through the execution of repeated impact tests. Additionally, the remaining strength values of the samples were determined by conducting compression tests after the impact tests. It was observed that the samples subjected to 20J impact damage experienced a loss of approximately 50 % in their strength. These findings emphasize the system's potential to predict the remaining strength of the material. Impact resistance ; Materials science ; Izod impact strength test ; Composite material ; Fibre-reinforced plastic ; Carbon nanotube ; Impact energy ; Compression test ; Structural engineering ; Compression (physics) ; Ultimate tensile strength ; Engineering Carbon Nanotubes in Composites ; Natural Fiber Reinforced Composites
Authors: Hongliang Ma | Bao Jun Sun | Jiahao Zhang
Source: Research Square (preprint, 2023-12-19)
Field: Materials Science — Materials Chemistry

Wear behaviors of PcBN milling insert in high-speed dry milling nodular cast iron Machinability ; Cast iron ; Materials science ; Insert (composites) ; Metallurgy ; Carbide ; Machining ; Coating ; Tool wear ; Service life ; Surface roughness ; Hardened steel ; Cemented carbide ; Composite material Metal Alloys Wear and Properties ; Advanced machining processes and optimization ; Powder Metallurgy Techniques and Materials
Authors: Dafni Skiadopoulou | Jakub Vašíček | Ksenia G. Kuznetsova | Lukas Käll | Marc Vaudel
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-04-01)
Field: Chemistry — Spectroscopy

Retention time and fragmentation predictors increase confidence in variant peptide identification Abstract Precision medicine focuses on adapting care to the individual profile of patients, e.g. accounting for their unique genetic makeup. Being able to account for the effect of genetic variation on the proteome holds great promises towards this goal. However, identifying the protein products of genetic variation using mass spectrometry has proven very challenging. Here we show that the identification of variant peptides can be improved by the integration of retention time and fragmentation predictors into a unified proteogenomic pipeline. By combining these intrinsic peptide characteristics using the search-engine post-processor Percolator, we demonstrate improved discrimination power between correct and incorrect peptide-spectrum matches. Our results demonstrate that the drop in performance that is induced when expanding a protein sequence database can be compensated, and hence enabling efficient identification of genetic variation products in proteomics data. We anticipate that this enhancement of proteogenomic pipelines can provide a more refined picture of the unique proteome of patients, and thereby contribute to improving patient care. Proteome ; Fragmentation (computing) ; Identification (biology) ; Peptide ; Computer science ; Computational biology ; Pipeline (software) ; Genetic variants ; Proteogenomics ; Proteomics ; Genetic variation ; Data mining ; Bioinformatics ; Biology ; Genome ; Genetics ; Gene ; Genomics ; Genotype ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Genomics and Phylogenetic Studies
Authors: Mei-Lin Yu | Xi Hou | Yong-Hong Zhou
Source: International Journal of RF and Microwave Computer-Aided Engineering (article, 2023-09-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design and Implementation of a Novel Radar Cross Section Reduction Metasurface Covering 12.5-17.4 GHz and 20.5-36.2 GHz Based on the theory of polarization conversion, this paper designs and implements two electromagnetic units with a 180-degree reflection phase difference in the range of 10-40 GHz. By coding and optimizing the spatial arrangement of the two basic units to obtain a metasurface, which makes the incident electromagnetic waves reflect diffusely, the energy in a single beam direction is reduced to realize the reduction of the radar cross section (RCS). The full wave simulated and experimental results of the reduction of the RCS of the metasurface have been presented. The RCS of the proposed metasurface can be reduced by more than 10 dB in the two broadband bands of 12.5-17.4 GHz and 20.5-36.2 GHz, and the maximum reduction can reach 26 dB, compared with a metallic surface of the same size. In addition, the optimized metasurface can also maintain a good reduction effect under oblique incident wave directions of 30, 45, 60, and 70 degrees. A very good agreement between simulation and measurement results is observed. Radar cross-section ; Broadband ; Optics ; Reduction (mathematics) ; Physics ; Polarization (electrochemistry) ; Radar ; Electromagnetic radiation ; Microwave ; Acoustics ; Computer science ; Scattering ; Telecommunications ; Geometry Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Bikash Kanungo | Jeffrey Hatch | Paul M. Zimmerman | Vikram Gavini
Source: arXiv (Cornell University) (preprint, 2023-05-24)
Field: Chemistry — Spectroscopy

Exact and model exchange-correlation potentials for open-shell systems The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. We present a generalization of the inverse density functional theory problem that can seamlessly admit degenerate KS eigenvalues. Additionally, we allow for fractional occupancy of the Kohn-Sham orbitals to also handle non-interacting ensemble-v-representable densities, as opposed to just non-interacting pure-v-representable densities. We present the exact exchange-correlation (XC) potentials for six open-shell systems -- four atoms (Li, C, N, and O) and two molecules (CN and $\text{CH}_2$) -- using accurate ground-state densities from configuration interaction calculations. We compare these exact XC potentials with model XC potentials obtained using non-local (B3LYP, SCAN0) and local/semi-local (SCAN, PBE, PW92) XC functionals. Although the relative errors in the densities obtained from these DFT functionals are of $\mathcal{O}(10^{-3}-10^{-2})$, the relative errors in the model XC potentials remain substantially large -- $\mathcal{O}(10^{-1}-10^0)$. Degeneracy (biology) ; Open shell ; Degenerate energy levels ; Eigenvalues and eigenvectors ; Density functional theory ; Physics ; Generalization ; Atomic orbital ; Kohn–Sham equations ; Inverse ; Quantum mechanics ; Molecular physics ; Mathematics ; Mathematical analysis ; Geometry ; Bioinformatics Advanced NMR Techniques and Applications ; Advanced Chemical Physics Studies ; Solid-state spectroscopy and crystallography
Authors: G. Alagappan | F. J. Garcı́a-Vidal | Ching Eng Png
Source: arXiv (Cornell University) (preprint, 2023-07-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fabry-Perot Resonance of Bilayer Metasurfaces In this study, we constructed a Fabry-Perot cavity with nanostructured, thin resonant metasurfaces as meta-mirrors. We developed a temporal coupled-mode theory and provided an accurate generalization of Fabry-Perot resonance and analytically derived the transmission characteristics. The presence of metasurface mirrors introduces a substantial group delay, causing the field concentration to shift from the center of the Fabry-Perot cavity toward the metasurface region. This shift is accompanied by a significant increase in the quality factor of the FP resonance. In the frequency space, there are singular points where the quality factor increases exponentially. These singular points in meta-mirror cavities exist even when the cavity separations are smaller than the cavity length of the fundamental mode in the standard cavities. We discover two characteristic cavity separations, Lc and LQ, that differentiate the resonance in terms of lineshapes and the dominance of the quality factor. When L &lt; Lc, there is strong evanescent interaction between the two metasurface mirrors, and the coupling of this interaction with the traditional resonance produces sharp Fano-shaped transmission peaks. When Lc &lt; L&lt; LQ, we have induced transparency peaks with lorentzian line-shapes and length-independent quality factors. This length-independence enables, the meta-mirror cavity to outperform the traditional cavities by achiveing high quality factor despite a shorter cavity length. Fabry–Pérot interferometer ; Resonator ; Optics ; Resonance (particle physics) ; Quality (philosophy) ; Q factor ; Dielectric ; Transparency (behavior) ; Materials science ; Optoelectronics ; Physics ; Metamaterial ; Electromagnetically induced transparency ; Finesse ; Group delay and phase delay ; Bandwidth (computing) ; Telecommunications Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Liting Zhai | Amber C. Bonds | Clyde A. Smith | Hannah Oo | Jonathan Chiu‐Chun Chou | Paula V. Welander | Laura M. K. Dassama
Source:  (preprint, 2023-10-17)
Field: Chemistry — Organic Chemistry

Novel sterol binding domains in bacteria Abstract Sterol lipids are widely present in eukaryotes and play essential roles in signaling and modulating membrane fluidity. Although rare, some bacteria also produce sterols, but their function in bacteria is not known. Moreover, many more species, including pathogens and commensal microbes, acquire or modify sterols from eukaryotic hosts through poorly understood molecular mechanisms. The aerobic methanotroph Methylococcus capsulatus was the first bacterium shown to synthesize sterols, producing a mixture of C-4 methylated sterols that are distinct from those observed in eukaryotes. C-4 methylated sterols are synthesized in the cytosol and localized to the outer membrane, suggesting that a bacterial sterol transport machinery exists. Until now, the identity of such machinery remained a mystery. In this study, we identified three novel proteins that may be the first examples of transporters for bacterial sterol lipids. The proteins, which all belong to well-studied families of bacterial metabolite transporters, are predicted to reside in the inner membrane, periplasm, and outer membrane of M. capsulatus, and may work as a conduit to move modified sterols to the outer membrane. Quantitative analysis of ligand binding revealed their remarkable specificity for 4-methylsterols, and crystallographic structures coupled with docking and molecular dynamics simulations revealed the structural bases for substrate binding by two of the putative transporters. Their striking structural divergence from eukaryotic sterol transporters signals that they form a distinct sterol transport system within the bacterial domain. Finally, bioinformatics revealed the widespread presence of similar transporters in bacterial genomes, including in some pathogens that use host sterol lipids to construct their cell envelopes. The unique folds of these bacterial sterol binding proteins should now guide the discovery of other proteins that handle this essential metabolite. Sterol ; Periplasmic space ; Biochemistry ; Biology ; Bacterial outer membrane ; Bacteria ; ATP-binding cassette transporter ; Transporter ; Gene ; Escherichia coli ; Cholesterol ; Genetics Carbohydrate Chemistry and Synthesis ; Drug Transport and Resistance Mechanisms ; Bacterial Genetics and Biotechnology
Authors: David Frich Hansen | Tommy Sonne Alstrøm | Mikkel N. Schmidt
Source: SSRN Electronic Journal (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Probabilistic Signal Estimation for Vibrational Spectroscopy with a Flexible Non-Stationary Gaussian Process Baseline Model Baseline (sea) ; Probabilistic logic ; Gaussian process ; SIGNAL (programming language) ; Process (computing) ; Estimation ; Computer science ; Gaussian ; Statistical physics ; Algorithm ; Physics ; Artificial intelligence ; Engineering ; Geology ; Quantum mechanics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Fault Detection and Control Systems
Authors: Mohammad Azam | Manasa Manasa | T. Zajarniuk | S. Stelmakh | Tomasz Cetner | A. Morawski | A. Wiśniewski | Shiv J. Singh
Source: arXiv (Cornell University) (preprint, 2023-11-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of Synthesis Parameters and Superconducting Properties of GdFeAsO1-xFx REFeAsO (RE1111; RE: rare earth) belongs to the 1111 family of iron-based superconductors (FBS), which illustrates the enhancement of the superconducting transition (Tc) with smaller radii of RE. However, the synthesis of the 1111 phase with a heavy rare-earth is always challenging. In this paper, we report the optimization of the growth and superconducting properties of F-doped GdFeAsO1-xFx bulks by preparing the samples in a wide temperature range (700-1100°C) at ambient pressure. The optimized synthesis parameters are concluded based on structural, microstructural, transport, and magnetic measurements. These findings suggest that the optimal conditions for preparing F-doped Gd1111 bulks involve a two-step process at 900°C for 61 hours at ambient pressure, which is lower than previously reported. The optimized samples have revealed the superconducting transition temperature (Tconset) of 43 K for GdFeAsO0.83F0.17. The first-time reported critical current Jc value for this Gd1111 is observed of the order of 10^3 (A/cm^2) at 0 T and 5 K. Our investigation also concluded that highly pure precursors, particularly gadolinium metal, are required to achieve the superconducting properties of F-doped Gd1111. A high growth pressure of 1 GPa reduces the superconducting properties of F-doped Gd1111. Superconductivity ; Materials science ; Doping ; Ambient pressure ; Condensed matter physics ; Transition temperature ; Rare earth ; Phase (matter) ; Metal ; Analytical Chemistry (journal) ; Metallurgy ; Thermodynamics ; Chemistry ; Physics ; Optoelectronics Iron-based superconductors research
Authors: Chia-Nan Yeh | Miguel A. Morales
Source: arXiv (Cornell University) (preprint, 2023-06-08)
Field: Materials Science — Materials Chemistry

Low-Scaling Algorithm for the Random Phase Approximation using Tensor Hypercontraction with k-point Sampling We present a low-scaling algorithm for the random phase approximation (RPA) with \textbf{k}-point sampling in the framework of tensor hypercontraction (THC) for electron repulsion integrals (ERIs). The THC factorization is obtained via a revised interpolative separable density fitting (ISDF) procedure with a momentum-dependent auxiliary basis for generic single-particle Bloch orbitals. Our formulation does not require pre-optimized interpolating points nor auxiliary bases, and the accuracy is systematically controlled by the number of interpolating points. The resulting RPA algorithm scales linearly with the number of \textbf{k}-points and cubically with the system size without any assumption on sparsity or locality of orbitals. The errors of ERIs and RPA energy show rapid convergence with respect to the size of the THC auxiliary basis, suggesting a promising and robust direction to construct efficient algorithms of higher-order many-body perturbation theories for large-scale systems. Random phase approximation ; Mathematics ; Tensor (intrinsic definition) ; Scaling ; Basis (linear algebra) ; Regularization (linguistics) ; Perturbation theory (quantum mechanics) ; Mathematical analysis ; Applied mathematics ; Algorithm ; Physics ; Geometry ; Quantum mechanics ; Computer science Block Copolymer Self-Assembly ; Electromagnetic Scattering and Analysis ; Advanced NMR Techniques and Applications
Authors: Takahiro Ishikawa | Yuta Tanaka | Shinji Tsuneyuki
Source: arXiv (Cornell University) (preprint, 2023-12-03)
Field: Materials Science — Materials Chemistry

Evolutionary search for superconducting phases in the lanthanum-nitrogen-hydrogen system with universal neural network potential Recently, Grockowiak $\textit{et al.}$ reported "hot superconductivity" in ternary or multinary compounds based on lanthanum hydride [A. D. Grockowiak $\textit{et al.}$, Front. Electron. Mater. $\textbf{2}$, 837651 (2022)]. In this paper, we explored thermodynamically stable phases and superconducting phases in the lanthanum-nitrogen-hydrogen system (La$_{x}$N$_{y}$H$_{1-x-y}$, $0 \leq x \leq 1$, $0 \leq y \leq 1$) at pressure of 20$\,$GP. We rapidly and accurately constructed the formation-enthalpy convex hull using an evolutionary construction scheme based on density functional theory calculations, extracting the candidates for stable and moderately metastable compounds by the universal neural network potential calculations. The convex hull diagram shows that more than fifty compounds emerge as stable and moderately metastable phases in the region of $ΔH \leq 4.4$$\,$mRy/atom. In particular, the compounds are concentrated on the line of $x = 0.5$ connecting between LaH and LaN. We found that the superconductivity is gradually enhanced due to N doping for LaH and the superconducting critical temperature $T_{\rm c}$ reaches 8.77$\,$K in La$_2$NH with $y = 0.25$. In addition, we predicted that metastable La$_2$NH$_2$ shows the highest $T_{\rm c}$ value, 14.41$\,$K, of all the ternary compounds predicted in this study. These results suggest that it is difficult to obtain the hot superconductivity in the La-H compounds with N at 20$\,$GPa. Superconductivity ; Metastability ; Lanthanum ; Ternary operation ; Physics ; Hydrogen ; Hydride ; Materials science ; Crystallography ; Thermodynamics ; Condensed matter physics ; Chemistry ; Quantum mechanics Machine Learning in Materials Science ; Hydrogen Storage and Materials ; Inorganic Fluorides and Related Compounds
Authors: Oliver J. Hale | Helen J. Cooper | Michael T. Marty
Source: ChemRxiv (preprint, 2023-06-13)
Field: Chemistry — Spectroscopy

High-throughput deconvolution of native protein mass spectrometry imaging datasets for mass domain analysis. Protein mass spectrometry imaging (MSI) with electrospray-based ambient ionization techniques, such as nanospray-desorption electrospray ionization (nano-DESI), generates datasets in which each pixel corresponds to a mass spectrum populated by peaks corresponding to multiply-charged protein ions. Importantly, the signal associated with each protein is split among multiple charge states. These peaks can be transformed into the mass domain by spectral deconvolution. When proteins are imaged under native/non-denaturing conditions to retain non-covalent interactions, deconvolution is particularly valuable in helping interpret the data. To improve acquisition speed, signal-to-noise ratio, and sensitivity, native MSI is usually performed using mass resolving powers that do not provide isotopic resolution, and conventional algorithms for deconvolution of lower-resolution data are not suitable for these large data sets. UniDec was originally developed to enable rapid deconvolution of complex protein mass spectra. Here, we developed an updated feature set harnessing the high-throughput module, MetaUniDec, to deconvolve each pixel of native MSI datasets and transform m/z-domain image files to the mass domain. New tools enable reading, processing, and output of open format .imzML files for downstream analysis. Transformation of data into the mass domain also provides greater accessibility, with mass information readily interpretable by users of established protein biology tools such as SDS-PAGE. Deconvolution ; Mass spectrometry ; Electrospray ionization ; Chemistry ; Mass spectrum ; Mass spectrometry imaging ; Noise (video) ; Computer science ; Biological system ; Analytical Chemistry (journal) ; Artificial intelligence ; Algorithm ; Image (mathematics) ; Chromatography Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Source: ARPN Journal of Engineering and Applied Sciences (article, 2023-01-29)
Field: Materials Science — Materials Chemistry

Optimization of CNC milling process parameters with Cryo-Treated WC tools by RSM In this work, it is proposed how different levels of cryogenic treatment, such as shallow cryogenic treatment (SCT), which occurs at -110Â°C, medium cryogenic treatment (MCT), which occurs at -150Â°C, and deep cryogenic treatment (DCT), which occurs at -175Â°C, affect the machinability of P20 material. In this paper, an effort is made to optimize the process variables in machining P20 steel with cryogenically treated tungsten carbide (WC) cutting tools in the CNC milling process using the Response surface methodology (RSM) and Taguchi method. Data for this study is gathered using the Box-Behnken design of response surface methodology (RSM). Cutting speed (CS), feed rate (FR), depth of cut (DOC), and the lowering temperatures are considered significant process parameters that are functions of performance measures. The observations revealed that there is a substantial correlation between performance measures and cryogenic treatment, cutting speed, feed, and depth of cut. The purpose of this work is to model the output parameters and optimize the process parameters using RSM. Cryogenic treatment ; Response surface methodology ; Machinability ; Tungsten carbide ; Taguchi methods ; Materials science ; Box–Behnken design ; Machining ; High-speed steel ; Process (computing) ; Carbide ; Process variable ; Design of experiments ; Mechanical engineering ; Metallurgy ; Composite material ; Computer science ; Engineering ; Mathematics ; Microstructure ; Machine learning Metal Alloys Wear and Properties ; Advanced machining processes and optimization ; Advanced materials and composites
Authors: <p>Chen Huang<sup>1</sup>, Bingzhou Bao<sup>2</sup></p>
Source: Academic Journal of Materials & Chemistry (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Performance Study of Intercalated Meltblown Nonwoven Materials Based on Gaussian Process Regression The demand for face masks is on the rise due to the COVID-19 pandemic. Melt-blown nonwoven material is an important raw material for mask production, and its structural variables determine the performance of the final product. In this paper, the prediction model between structural variables and product performance is established, and the relationship between structural variables and product performance is obtained by using Gaussian process regression method, and the prediction model is tested to further verify the reliability of the model. The experimental results show that. The prediction accuracy of the model based on Gaussian process regression is high, and the average absolute error is less than 0.2, so the prediction method is effective. The final experimental results have a certain degree of reference significance for the study of the influence of the structure variables of intercalated melt-blown nonwovens on the product properties, which is helpful to provide a certain theoretical basis for the establishment of the control mechanism of product properties. Regression analysis ; Regression ; Product (mathematics) ; Biological system ; Gaussian ; Raw material ; Computer science ; Process (computing) ; Gaussian process ; Materials science ; Process engineering ; Statistics ; Mathematics ; Engineering ; Chemistry Textile materials and evaluations