jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mustafa K. Taher Al‐Nuaimi | William G. Whittow | Guan‐Long Huang | Rui‐Sen Chen
Source: IEEE Open Journal of Antennas and Propagation (article, 2023-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cusp Phased Metasurfaces for Wideband RCS Reduction Under Broad Angles of Incidence This article presents an efficient and effective design approach of the phase distribution calculation across metasurface for significant radar cross section (RCS) reduction of a circular polarization (CP) and liner polarization (LP) radar waves. The RCS reduction using the proposed design approach is achieved by imposing a novel cusp phase mask (which is usually used to generate 3D self-accelerating and self-healing cusp beams) at each geometric phased anisotropic unit cell composing the proposed cusp phased metasurface. By solving the cusp phase formula using MATLAB, it is found that the cusp phase mask required to achieve more than 10 dB of RCS reduction over a wide frequency band can be calculated without the need of significant lengthy optimizations or huge computer resources. The ability of such cusp phase mask metasurfaces to achieve significant backward scattering and RCS reduction has been rigorously investigated by means of simulations and measurements. When illuminated by a far-field radar CP or LP plane wave, the proposed cusp phased metasurface realizes more than 10 dB of RCS reduction from 10.9 to 26 GHz, corresponding to a fractional bandwidth of FBW = 81.8%. The 10 dB RCS reduction bandwidth of the cusp metasurface is maintained under both normal and wide angular incidence up to 75∘. The proposed cusp metasurfaces have potential applications to make objects stealthy where the incidence radar signal has an unknown frequency, polarization, or angle of incidence. Cusp (singularity) ; Optics ; Polarization (electrochemistry) ; Radar cross-section ; Physics ; Phased array ; Bandwidth (computing) ; Radar ; Reduction (mathematics) ; Scattering ; Computer science ; Mathematics ; Geometry ; Telecommunications Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Simon D. Weaver | Christine M. DeRosa | Sadie R. Schultz | Matthew M. Champion
Source: Journal of Proteome Research (article, 2023-01-18)
Field: Chemistry — Spectroscopy

PrIntMap-R: An Online Application for Intraprotein Intensity and Peptide Visualization from Bottom-Up Proteomics Bottom-up proteomics (BUP) produces rich data, but visualization and analysis are time-consuming and often require programming skills. Many tools analyze these data at the proteome-level, but fewer options exist for individual proteins. Sequence coverage maps are common, but do not proportion peptide intensity. Abundance-based visualization of sequence coverage facilitates detection of protein isoforms, domains, potential truncation sites, peptide “hot-spots”, and localization of post-translational modifications (PTMs). Redundant stacked-sequence coverage is an important tool in designing hydrogen–deuterium exchange (HDX) experiments. Visualization tools often lack graphical and tabular-export of processed data which complicates publication of results. Quantitative peptide abundance across amino acid sequences is an essential and missing tool in proteomics toolkits. Here we created PrIntMap-R, an online application that only requires peptide files from a database search and FASTA protein sequences. PrIntMap-R produces a variety of plots for quantitative visualization of coverage; annotation of specific sequences, PTM’s, and comparisons of one or many samples overlaid with calculated fold-change or several intensity metrics. We show use-cases including protein phosphorylation, identification of glycosylation, and the optimization of digestion conditions for HDX experiments. PrIntMap-R is freely available, open source, and can run online with no installation, or locally by downloading source code from GitHub. Visualization ; Computer science ; Proteome ; Proteomics ; Data mining ; Quantitative proteomics ; Computational biology ; Bioinformatics ; Chemistry ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; RNA and protein synthesis mechanisms
Authors: Akinobu Shibata | Yazid Madi | Jacques Besson | Akiko Nakamura | Taku Moronaga | Kazuho Okada | I. Gutiérrez‐Urrutia | Toru Hara
Source: ISIJ International (article, 2023-11-10)
Field: Materials Science — Metals and Alloys

Relationship between Three-dimensional Crack Morphology and Macroscopic Mechanical Properties of Hydrogen-related Fracture in Martensitic Steel In the present study, several parameters related to crack morphology in the case of hydrogen embrittlement were estimated by X-ray computed tomography and correlated with the macroscopic mechanical responses (J-integral and tearing modulus) obtained from the fracture mechanics tests. Even when the hydrogen content was high up to 4.00 wt ppm, unstable premature fracture did not immediately occur, and a certain crack-growth resistance could be confirmed. The three-dimensional crack morphology was not continuous with the formation of un-cracked ligaments in the uncharged specimen. In contrast, the hydrogen-related intergranular crack propagated more continuously with a smaller crack opening-displacement. The J-integral value monotonically increased with increasing estimated values of the surface area divided by the projected surface area on the macroscopic crack plane, indicating that crack meandering and branching increased the fracture energy. We defined crack-propagated thickness (standard deviation of the crack surface area at each section (parallel to the macroscopic crack plane) divided by the crack surface area) as a parameter representing crack meandering. The tearing modulus increased as the crack-propagated thickness increased, suggesting that crack meandering also increased the crack-growth resistance. Materials science ; Crack growth resistance curve ; Tearing ; Crack closure ; Fracture mechanics ; Crack tip opening displacement ; Composite material ; Hydrogen embrittlement ; Modulus ; Fracture (geology) ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Materials and Properties ; Corrosion Behavior and Inhibition
Authors: Liang Fang | Ruoyu Zhang | Hongwei Duan | Jinqiang Chang | Zhaoquan Zeng | Yifu Qian | Mianzhe Hong
Source: Sensors (article, 2023-10-12)
Field: Materials Science — Polymers and Plastics

Resistive Sensing of Seed Cotton Moisture Regain Based on Pressure Compensation The measurement of seed cotton moisture regain (MR) during harvesting operations is an open and challenging problem. In this study, a new method for resistive sensing of seed cotton MR measurement based on pressure compensation is proposed. First, an experimental platform was designed. After that, the change of cotton bale parameters during the cotton picker packaging process was simulated through the experimental platform, and the correlations among the compression volume, compression density, contact pressure, and conductivity of seed cotton were analyzed. Then, support vector regression (SVR), random forest (RF), and a backpropagation neural network (BPNN) were employed to build seed cotton MR prediction models. Finally, the performance of the method was evaluated through the experimental platform test. The results showed that there was a weak correlation between contact pressure and compression volume, while there was a significant correlation (<i>p</i> < 0.01) between contact pressure and compression density. Moreover, the nonlinear mathematical models exhibited better fitting performance than the linear mathematical models in describing the relationships among compression density, contact pressure, and conductivity. The comparative analysis results of the three MR prediction models showed that the BPNN algorithm had the highest prediction accuracy, with a coefficient of determination (R<sup>2</sup>) of 0.986 and a root mean square error (RMSE) of 0.204%. The mean RMSE and mean coefficient of variation (CV) of the performance evaluation test results were 0.20% and 2.22%, respectively. Therefore, the method proposed in this study is reliable. In addition, the study will provide a technical reference for the accurate and rapid measurement of seed cotton MR during harvesting operations. Resistive touchscreen ; Compensation (psychology) ; Moisture ; Environmental science ; Pressure sensor ; Agricultural engineering ; Electrical engineering ; Materials science ; Engineering ; Composite material ; Mechanical engineering Textile materials and evaluations ; Research in Cotton Cultivation ; Silk-based biomaterials and applications
Authors: Jesse B. Hopkins
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-09-26)
Field: Materials Science — Materials Chemistry

BioXTAS RAW 2: new developments for a free open-source program for small angle scattering data reduction and analysis BioXTAS RAW is a free, open-source program for reduction, analysis and modelling of biological small angle scattering data. Here, the new developments in RAW version 2 are described. These include: improved data reduction using pyFAI; updated automated Guinier fitting and <i>D</i><sub><i>max</i></sub> finding algorithms; automated series (e.g. SEC-SAXS) buffer and sample region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using REGALS; creation of electron density reconstructions via DENSS; a comparison window showing residuals, ratios, and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. In addition, there is now a RAW API, which can be used without the GUI, providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program. Python (programming language) ; Raw data ; Computer science ; Deconvolution ; Data reduction ; Reduction (mathematics) ; Computational science ; Algorithm ; Data mining ; Mathematics ; Operating system ; Programming language Enzyme Structure and Function ; Protein Structure and Dynamics ; Metabolomics and Mass Spectrometry Studies
Authors: Srđan Divac | Marko Rosić | Stan Zurek | Branko Koprivica | Krzysztof Chwastek | Milan Vesković
Source: Energies (article, 2023-07-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Methodology for Calculating the R-L Parameters of a Nonlinear Hysteretic Inductor Model in the Time Domain The aim of this paper is to present a methodology for the calculation of the R-L parameters of a model of a nonlinear hysteretic inductor. The methodology is based on the analysis of the instantaneous magnetising power calculated from the hysteresis loop of the inductor and is completely developed in the time domain. The instantaneous magnetising power is firstly separated into the oscillatory and absorbed components. Thereafter, the parameter R is calculated using the absorbed component and the parameter L using the oscillatory component. The methodology is validated through the comparison of the results for parameters R and L obtained with the proposed method and the existing method based on the Poynting theorem. The validation is demonstrated on the specific simulated cases with idealised parameters of a nonlinear circuit. Additionally, the paper presents results for the parameters R and L calculated from the hysteresis loops measured at frequencies from 1 to 300 Hz. Furthermore, the fitting functions representing the variation of these parameters with the rate of change of magnetic flux density, and the corresponding results, are presented in the paper. A discussion of all the results presented and applicability of the methodology proposed, as well as the concluding remarks, are given thereafter. Inductor ; Nonlinear system ; Control theory (sociology) ; Hysteresis ; Poynting vector ; Time domain ; Power (physics) ; Flux (metallurgy) ; Mathematics ; Mathematical analysis ; Physics ; Voltage ; Engineering ; Computer science ; Magnetic field ; Materials science ; Thermodynamics ; Electrical engineering Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Advanced Electrical Measurement Techniques
Authors: Muhammad Kamran | Chengyi Zhang | Danish Kumar | Sevilay Demirkesen | Huimin Li
Source: Journal of Engineering Project and Production Management (article, 2023-11-05)
Field: Materials Science — Materials Chemistry

Enhancing Safety in the Construction of Small Modular Reactors (SMRs) and Microreactors (MRs) through Improving Guidelines and Involving Digital Technology Tools The construction phase of nuclear construction projects presents various risks and hazards, putting workers in potentially dangerous situations. Safety guidelines provided by Occupational Health and Safety Administration (OSHA) aim to address construction safety concerns, but limitations persist, especially in the context of workers safety and the transportation of Small Modular Reactors (SMRs) and Micro Reactors (MRs) in the nuclear construction domain. This research focuses on identifying issues related to safety guidelines in nuclear construction and aims to develop new guidelines and strengthen existing ones. Through a critical literature review, key factors influencing safety in nuclear construction were identified. A questionnaire survey was prepared in line with those identified key safety factors and distributed among 40 professionals from the United States to gather feedback on these factors in countering safety issues and developing new guidelines in the context of nuclear construction. The findings reveal a lack of specific guidelines concerning the safe transportation of SMRs and MRs, as well as a gap in understanding accidents during the construction and transportation phases of nuclear projects. The results of this research contribute to enhancing safety protocols and addressing the unique challenges faced in nuclear construction. The research has also highlighted the importance of digital technology tools such as Artificial Intelligence (AI), Augmented Reality (AR), Virtual Reality (VR), and Unmanned Aerial Vehicles (UAVs) as emerging digital tools, which could be helpful to counter safety concerns linked to SMRs and MRs in future. Microreactor ; Modular design ; Engineering ; Manufacturing engineering ; Systems engineering ; Computer science ; Chemistry ; Operating system Graphite, nuclear technology, radiation studies ; Risk and Safety Analysis
Authors: Ahmad Abushattal | Mashhoor A. Al‐Wardat | Elliott P. Horch | Nikolaos Georgakarakos | Hatem A. Al-Ameryeen | Enas M. Abu-Alrob | Abdallah M. Hussein
Source: Advances in Space Research (article, 2023-10-31)
Field: Chemistry — Spectroscopy

The 24 Aqr triple system: A closer look at its unique high-eccentricity hierarchical architecture Telescope ; Physics ; Parallax ; Speckle pattern ; Binary number ; Speckle imaging ; Orbit (dynamics) ; Eccentricity (behavior) ; Orbital elements ; Star (game theory) ; Astronomy ; Computer science ; Astrophysics ; Optics ; Mathematics ; Aerospace engineering Molecular spectroscopy and chirality ; Fractal and DNA sequence analysis ; Quantum Computing Algorithms and Architecture
Authors: Alireza Mirzaalipour | Elnaz Aghamohammadi | Helma Vakili | Mohammadreza Khodabakhsh | Uğur Ünal | Hesam Makki
Source: Langmuir (article, 2023-12-15)
Field: Materials Science — Materials Chemistry

Molecular Insight into the Effect of Polymer Topology on Wettability of Block Copolymers: The Case of Amphiphilic Polyurethanes The microstructure design of multiblock copolymers is essential for achieving desired interfacial properties in submerged applications. Two major design factors are the chemical composition and polymer topology. Despite a clear relationship between chemical composition and wetting, the effect of polymer topology (i.e., linear vs cross-linked polymers) is not very clear. Thus, in this study, we shed light on the molecular origins of polymer topology on the wetting behavior. To this end, we synthesized linear and three-dimensional (3D) cross-linked network topologies of poly(ethylene glycol) (PEG)-modified polycarbonate polyurethanes with the same amount of hydrophilic PEG groups on the surface (confirmed by X-ray photoelectron spectroscopy (XPS)) and studied the wetting mechanisms through water contact angle (WCA), atomic force microscopy (AFM), and molecular dynamics (MD) simulations. The linear topology exhibited superhydrophilic behavior, while the WCA of the cross-linked polymer was around 50°. AFM analysis (performed on dry and wet samples) suggests that PEG migration toward the interface is the dominant factor. MD simulations confirm the AFM results and unravel the mechanisms: the higher flexibility of PEG in linear topology results in a greater PEG migration to the interface and formation of a thicker interfacial layer (i.e., twice as thick as the cross-linked polymers). Accordingly, water diffusion into the interfacial layer was greater in the case of the linear polymer, leading to better screening of the underneath hydrophobic (polycarbonate) segments. Wetting ; Polymer ; Topology (electrical circuits) ; Ethylene glycol ; Materials science ; Polycarbonate ; Contact angle ; Chemical engineering ; Copolymer ; Amphiphile ; Polymer chemistry ; PEG ratio ; Composite material Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization ; Enhanced Oil Recovery Techniques
Authors: Helen V. Thorbjørnsrud | Luca Bressan | Tamjidmaa Khatanbaatar | Manuel Carrer | Kathrin Würth-Roderer | Gabriele Cordara | Peter Kast | Michele Cascella | Ute Krengel
Source: Biochemistry (article, 2023-01-27)
Field: Materials Science — Materials Chemistry

What Drives Chorismate Mutase to Top Performance? Insights from a Combined <i>In Silico</i> and <i>In Vitro</i> Study Unlike typical chorismate mutases, the enzyme from <i>Mycobacterium tuberculosis</i> (MtCM) has only low activity on its own. Remarkably, its catalytic efficiency <i>k</i><sub>cat</sub>/<i>K</i><sub>m</sub> can be boosted more than 100-fold by complex formation with a partner enzyme. Recently, an autonomously fully active MtCM variant was generated using directed evolution, and its structure was solved by X-ray crystallography. However, key residues were involved in crystal contacts, challenging the functional interpretation of the structural changes. Here, we address these challenges by microsecond molecular dynamics simulations, followed up by additional kinetic and structural analyses of selected sets of specifically engineered enzyme variants. A comparison of wild-type MtCM with naturally and artificially activated MtCMs revealed the overall dynamic profiles of these enzymes as well as key interactions between the C-terminus and the active site loop. In the artificially evolved variant of this model enzyme, this loop is preorganized and stabilized by Pro52 and Asp55, two highly conserved residues in typical, highly active chorismate mutases. Asp55 stretches across the active site and helps to appropriately position active site residues Arg18 and Arg46 for catalysis. The role of Asp55 can be taken over by another acidic residue, if introduced at position 88 close to the C-terminus of MtCM, as suggested by molecular dynamics simulations and confirmed by kinetic investigations of engineered variants. Active site ; Chorismate mutase ; In silico ; Chemistry ; Enzyme ; Enzyme kinetics ; Molecular dynamics ; Protein Data Bank (RCSB PDB) ; Stereochemistry ; Biochemistry ; Biosynthesis ; Computational chemistry Enzyme Structure and Function ; Biochemical and Molecular Research ; Protein Structure and Dynamics
Authors: Kornelia Hyjek | Grzegorz Kurowski | Klaudia Dymek | Anna Boguszewska‐Czubara | Barbara Budzyńska | Olga Wronikowska‐Denysiuk | Aleksandra Gajda | Witold Piskorz | Paweł Śliwa | Magdalena Szumera | Piotr Jeleń | Maciej Sitarz | Przemysław J. Jodłowski
Source: Chemical Engineering Journal (article, 2023-11-27)
Field: Chemistry — Inorganic Chemistry

Metal-organic frameworks for efficient mephedrone detoxification or supervised withdrawal – synthesis, characterisation, and in vivo studies In this study, we describe the innovative use of metal–organic frameworks (MOFs) as propranolol (PRO) carriers for mephedrone (4-MMC) overdose treatment or supervised withdrawal. The group of model Zr-based MOFs including UiO-66, UiO-67, MOF-808, and NU-1000, and PRO@MOF composites were synthesised and characterised. The PRO release was tested in water and simulated body fluid (SBF) environments. The prepared PRO@MOF differed in the amount and pore sizes, as well as in the surface properties, which affected the kinetics of PRO release. The inhibitory effect of SBF resulted in a more gradual, and controlled PRO release from PRO@MOF composites, further confirming the feasibility of this type of solution in real applications. The sorption mechanism in prepared PRO@MOF composites was studied by molecular dynamics (MD) and density functional theory (DFT) calculations. The molecular calculations (ring orientation, partial charges and bond orders) confirmed π–π stacking as the main contribution to the interaction between the electronic structures of PRO molecule and MOFs linker. The in vivo studies demonstrated the lack of cytotoxicity of MOFs and composites, and pre-evidence confirmed the effectiveness of using PRO-loaded MOFs as drug carriers in a 4-MMC overdose. The study provides a new potential detoxification system for addicts. Metal-organic framework ; Stacking ; Sorption ; Density functional theory ; Mephedrone ; Molecule ; Chemistry ; Materials science ; In vivo ; Linker ; Chemical engineering ; Computational chemistry ; Organic chemistry ; Drug ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Maria Cecilia Barrera | Jordan Cree | José R. B. Gomes | Miguel Jorge
Source: Journal of Molecular Liquids (article, 2023-05-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polarization-consistent force field for ketones Ketones are some of the most widely used solvents, with a variety of applications. In addition, molecules with ketone functional groups feature prominently in pharmaceutical APIs. However, they present a particular challenge for modelling, particularly when considering solutions and mixtures. In this paper, we present a new classical nonpolarizable model for ketones, based on our recently-proposed Polarization-Consistent Approach (PolCA). PolCA is based on a theoretically-grounded consideration of polarization effects in a nonpolarizable framework, which lead to an optimal selection of the model’s effective dipole moment and point charges, as well as to the derivation of post facto corrections for solvation free energy and dielectric constant predictions. This allows us to effectively account for the missing effects of polarization in a computationally expedient way. At the core of this approach is a realistic estimate of the dipole moment of ketones in the liquid phase, which we obtain by applying the recently-developed Self-Consistent Electrostatic Embedding (SCEE) method. The new model, developed under this paradigm, provides significantly improved predictions over the state-of-the-art TraPPE model, and shows improved transferability to heterogeneous systems. Dipole ; Solvation ; Polarization (electrochemistry) ; Dielectric ; Chemistry ; Force field (fiction) ; Ketone ; Embedding ; Statistical physics ; Computational chemistry ; Physics ; Molecule ; Computer science ; Physical chemistry ; Quantum mechanics ; Organic chemistry Liquid Crystal Research Advancements ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies