jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vinayak N. Kulkarni | V.N. Gaitonde | M. Manjaiah | S.R. Karnik | J. Paulo Davim
Source: Machines (article, 2022-02-15)
Field: Materials Science — Materials Chemistry

Tool Wear Rate and Surface Integrity Studies in Wire Electric Discharge Machining of NiTiNOL Shape Memory Alloy Using Diffusion Annealed Coated Electrode Materials Electrode material used in wire electric discharge machining (WEDM/wire EDM) plays a vital role in determining the machined component quality. In particular, when machining hard materials like nickel titanium/NiTi (NiTiNOL) shape memory alloy, the quality of electrode material is important as it may have adverse effects on the surface properties of the alloy. Different electrode materials give different performances, as each electrode material is made up of different conductivity, compositions and tensile strength. Therefore, detailed experimental studies have been carried out to understand the effect of diffusion annealed coated wires (X-type and A-type) on NiTiNOL SMA during the wire EDM process. The tool wear rate and surface roughness responses have been studied for both the electrode materials against different wire EDM variables such as pulse time, pause time, wire feed and spark gap set voltage. The impact of these process parameters on the stated output responses has been analyzed and further surface and subsurface analysis of the machined component has been carried out to understand the impact of diffusion annealed electrode materials during the wire EDM process. The investigation reveals that an A-type diffusion annealed coated wire is found to be most suitable in terms of tool wear rate, surface roughness and surface integrity during machining of NiTiNOL shape memory alloy compared to X-type and traditional brass-based electrode materials. Surface topographical properties were studied using confocal microscopic analysis and scanning electron microscope (SEM) with energy-dispersive spectroscopy (EDS) analysis. The subsurface analysis like microhardness and recast layer thickness was also studied for both the wires against different machining conditions. Materials science ; Surface integrity ; Machining ; Electrical discharge machining ; Electrode ; Surface roughness ; Scanning electron microscope ; Composite material ; Indentation hardness ; Metallurgy ; Brass ; Nickel titanium ; Shape-memory alloy ; Microstructure Shape Memory Alloy Transformations ; Advanced Machining and Optimization Techniques ; Advanced machining processes and optimization
Authors: Niloofar Abolhasani Khaje | Alexander Eletsky | Sarah E. Biehn | Charles K. Mobley | Monique J. Rogals | Yoonkyoo Kim | Sushil K. Mishra | Robert J. Doerksen | Steffen Lindert | James H. Prestegard | Joshua S. Sharp
Source: Communications Biology (article, 2022-05-12)
Field: Chemistry — Spectroscopy

Validated determination of NRG1 Ig-like domain structure by mass spectrometry coupled with computational modeling High resolution hydroxyl radical protein footprinting (HR-HRPF) is a mass spectrometry-based method that measures the solvent exposure of multiple amino acids in a single experiment, offering constraints for experimentally informed computational modeling. HR-HRPF-based modeling has previously been used to accurately model the structure of proteins of known structure, but the technique has never been used to determine the structure of a protein of unknown structure. Here, we present the use of HR-HRPF-based modeling to determine the structure of the Ig-like domain of NRG1, a protein with no close homolog of known structure. Independent determination of the protein structure by both HR-HRPF-based modeling and heteronuclear NMR was carried out, with results compared only after both processes were complete. The HR-HRPF-based model was highly similar to the lowest energy NMR model, with a backbone RMSD of 1.6 Å. To our knowledge, this is the first use of HR-HRPF-based modeling to determine a previously uncharacterized protein structure. Heteronuclear molecule ; Mass spectrometry ; Protein structure ; Protein structure prediction ; Chemistry ; Biological system ; Computational biology ; Nuclear magnetic resonance spectroscopy ; Biology ; Chromatography ; Biochemistry ; Stereochemistry Mass Spectrometry Techniques and Applications ; Enzyme Structure and Function ; Protein Structure and Dynamics
Authors: Yaolin Hu | Suxia Xie | Chongjun Bai | Weiwei Shen | Jingcheng Yang
Source: Crystals (article, 2022-07-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quasi-Bound States in the Continuum Enabled Strong Terahertz Chiroptical Response in Bilayer Metallic Metasurfaces Bound state in the continuum (BIC) as a novel non-radiating state of light in the continuum of propagating modes has received great attention in photonics. Recently, chiral BICs have been introduced in the terahertz regime. However, strong chiroptical effects of transmitted waves remain challenging to achieve in metallic terahertz metasurfaces, especially for intrinsic chirality at normal incidences. Here, we propose a chiral quasi-BIC by simultaneously breaking the out-of-plane mirror and in-plane C2 rotation symmetries in a bilayer metallic metasurface, in which spin-selective terahertz transmittance is successfully realized. Benefiting from the symmetry-protected nature of our proposed BIC, precise tuning of structural parameters can lead to anticipated chiroptical performance. As a degree of freedom, the rotation angle of the split ring gaps can fully determine the handedness, linewidth, and working frequency with strong circular dichroism. Besides, the sensing performance shows a surrounding refractive index sensitivity of 200 GHz/RIU, which is similar to those of previous works based on terahertz metasurfaces. Taking advantage exclusively of symmetry-protected BICs to realize transmitted terahertz chiroptical response provides fresh insights into the creation of novel BICs, which enables profound advancements in the surging field of novel terahertz devices. Terahertz radiation ; Metamaterial ; Terahertz spectroscopy and technology ; Optics ; Circular dichroism ; Physics ; Photonics ; Bound state ; Optoelectronics ; Condensed matter physics ; Quantum mechanics ; Chemistry Metamaterials and Metasurfaces Applications ; Terahertz technology and applications ; Plasmonic and Surface Plasmon Research
Authors: Ye-Qi Zhang | Jiao Sun | Guangxu Wang | Tian-Hu Wang
Source: Energies (article, 2022-04-17)
Field: Materials Science — Materials Chemistry

Advantage of a Thermoelectric Generator with Hybridization of Segmented Materials and Irregularly Variable Cross-Section Design As a direct energy converter between heat and electricity, thermoelectric generators (TEGs) have potential applications including recovery of waste heat, and solar thermoelectric power generation. Geometric parameter and material are two critical factors to improve the TEG performance. However, the strategies base on structure design and material development are always separated. There are limited studies on the effects of consolidating them simultaneously. Here, an idea of segmented material coupled with irregularly variable cross-section design was conceived to further improve the TEG output power. The performance of TEGs with rectangular leg, segmented leg, variable cross-sectional leg, and the new design are compared. The coupling effects between various mechanisms are revealed, which are responsible for the superior performance provided by the developed design. Based on this knowledge, a multiparameters optimization was performed through the genetic algorithm to reach the optimal combination of design parameters. The results show that, with a constraint of certain material volume, the optimal performance of the TEG can be further enhanced by coupling segmented material and irregularly variable cross-section design. An improvement of 51.71% was achieved when compared with the conventional counterpart. This work offers a simple route to enhance the TEG performance when the device materials are specified, without an increase in the cost of manufacturing. Thermoelectric generator ; Cross section (physics) ; Computer science ; Coupling (piping) ; Generator (circuit theory) ; Variable (mathematics) ; Mechanical engineering ; Optimal design ; Electricity generation ; Power (physics) ; Materials science ; Thermoelectric effect ; Maximum power principle ; Automotive engineering ; Photovoltaic system ; Process engineering ; Mathematics ; Engineering ; Electrical engineering ; Physics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Thermal properties of materials
Authors: Gen Li | Jie Chen | Hongze Li | Libin Hu | Wenjun Zhou | Chengke Zhou | Mingzhen Li
Source: Energies (article, 2022-08-02)
Field: Materials Science — Materials Chemistry

Diagnosis and Location of Power Cable Faults Based on Characteristic Frequencies of Impedance Spectroscopy Power cable condition diagnosis and deterioration location rely on signatures of aging characteristics which precede the final breakdown. The purpose of this study was to investigate how to diagnose and locate the aging and/or deterioration of power cables through the analysis of the impedance spectroscopy. The concepts of the reference frequency and characteristic frequency of cable impedance spectroscopy are defined for the first time. Based on the reference frequency, the optimal frequency range for analysis of impedance spectroscopy can be determined, whilst based on characteristic frequency, a set of criteria for assessing cable conditions are examined and established. The solution proposed in this paper has the advantage of being easier to implement than the previously reported “broadband” impedance spectroscopy methods, as it helps to reduce the frequency range for measurement instrumentations; the proposed method also does not need the measurements of the parameters of the cable being tested. Dielectric spectroscopy ; Electrical impedance ; Power (physics) ; Range (aeronautics) ; Broadband ; Acoustics ; Power cable ; Spectroscopy ; Frequency analysis ; Computer science ; Electrical engineering ; Engineering ; Materials science ; Telecommunications ; Physics High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Power Transformer Diagnostics and Insulation
Authors: Hamad Alrbyawi | Sai H. S. Boddu | Ishwor Poudel | Manjusha Annaji | Nur Mita | Robert D. Arnold | Amit K. Tiwari | R. Jayachandra Babu
Source: International Journal of Molecular Sciences (article, 2022-10-04)
Field: Materials Science — Biomaterials

Cardiolipin for Enhanced Cellular Uptake and Cytotoxicity of Thermosensitive Liposome-Encapsulated Daunorubicin toward Breast Cancer Cell Lines Daunorubicin (DNR) and cardiolipin (CL) were co-delivered using thermosensitive liposomes (TSLs). 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1-myristoyl-2-stearoyl-sn-glycero-3-phosphocholine (MSPC), cholesterol, 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N-[methoxy(polyethylene glycol)-2000] or DSPE-mPEG (2000) and CL were used in the formulation of liposomes at a molar ratio of 57:40:30:3:20, respectively. CL forms raft-like microdomains that may relocate and change lipid organization of the outer and inner mitochondrial membranes. Such transbilayer lipid movement eventually leads to membrane permeabilization. TSLs were prepared by thin-film hydration (drug:lipid ratio 1:5) where DNR was encapsulated within the aqueous core of the liposomes and CL acted as a component of the lipid bilayer. The liposomes exhibited high drug encapsulation efficiency (>90%), small size (~115 nm), narrow size distribution (polydispersity index ~0.12), and a rapid release profile under the influence of mild hyperthermia. The liposomes also exhibited ~4-fold higher cytotoxicity against MDA-MB-231 cells compared to DNR or liposomes similar to DaunoXome® (p < 0.001). This study provides a basis for developing a co-delivery system of DNR and CL encapsulated in liposomes for treatment of breast cancer. Liposome ; Cardiolipin ; Daunorubicin ; Chemistry ; Cytotoxicity ; Polyethylene glycol ; Biophysics ; Phospholipid ; Drug delivery ; Phosphocholine ; Lipid bilayer ; Membrane ; Biochemistry ; In vitro ; Medicine ; Chemotherapy ; Biology ; Phosphatidylcholine ; Internal medicine ; Organic chemistry Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Lipid Membrane Structure and Behavior
Authors: Filip Leonarski | Martin Brückner | C. Lopez-Cuenca | A. Mozzanica | Hans-Christian Stadler | Zdeněk Matěj | Alexandre Castellane | Bruno Mesnet | J.A. Wojdyla | B. Schmitt | Meitian Wang
Source: Journal of Synchrotron Radiation (article, 2022-11-04)
Field: Materials Science — Materials Chemistry

Jungfraujoch: hardware-accelerated data-acquisition system for kilohertz pixel-array X-ray detectors The JUNGFRAU 4-megapixel (4M) charge-integrating pixel-array detector, when operated at a full 2 kHz frame rate, streams data at a rate of 17 GB s<sup>-1</sup>. To operate this detector for macromolecular crystallography beamlines, a data-acquisition system called Jungfraujoch was developed. The system, running on a single server with field-programmable gate arrays and general-purpose graphics processing units, is capable of handling data produced by the JUNGFRAU 4M detector, including conversion of raw pixel readout to photon counts, compression and on-the-fly spot finding. It was also demonstrated that 30 GB s<sup>-1</sup> can be handled in performance tests, indicating that the operation of even larger and faster detectors will be achievable in the future. The source code is available from a public repository. Detector ; Data acquisition ; Computer hardware ; Pixel ; Frame rate ; Computer science ; X-ray detector ; Frame (networking) ; Physics ; Data compression ; Optics ; Artificial intelligence ; Operating system ; Telecommunications Enzyme Structure and Function ; Particle Detector Development and Performance ; Medical Imaging Techniques and Applications
Authors: Melanie Christine Föll | Veronika Volkmann | Kathrin Enderle-Ammour | Sylvia Timme | Konrad Wilhelm | Dan Guo | Olga Vitek | Peter Bronsert | Oliver Schilling
Source: Clinical Proteomics (article, 2022-04-19)
Field: Chemistry — Spectroscopy

Moving translational mass spectrometry imaging towards transparent and reproducible data analyses: a case study of an urothelial cancer cohort analyzed in the Galaxy framework Here, we show that translational MSI data analysis in a fully transparent and reproducible manner is possible and we would like to encourage the community to join our efforts. Mass spectrometry ; Proteomics ; Cohort ; Medicine ; Cancer ; Urothelial cancer ; Computational biology ; Bladder cancer ; Pathology ; Chemistry ; Internal medicine ; Biology ; Chromatography Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Puneet Mishra | Bastiaan Brouwer | Lydia Meesters
Source: Chemometrics and Intelligent Laboratory Systems (article, 2022-02-09)
Field: Chemistry — Analytical Chemistry

Improved understanding and prediction of pear fruit firmness with variation partitioning and sequential multi-block modelling Fruit firmness is a complex trait that develops throughout fruit development, including post-harvest, and is influenced by both ripening and dehydration. There is a wide interest in predicting the firmness with non-destructive sensing techniques such as spectral analyses. However, often used reference techniques, such as acoustic firmness (AF), limited compression (LC) and Magness-Tyler (MT), respond differently to dehydration and ripening. This study aims to detangle how the firmness of ‘Conference’ pears relates to dehydration and ripening and to model ripening-related firmness using non-destructive sensing. Hereto, a pear fruit matrix was created with varying firmness and dehydration levels. To model fruit firmness (LC and MT) with Vis-NIR spectroscopy and explore whether AF information could complement Vis-NIR spectroscopy, a sequential multi-block analysis was performed. Single block Vis-NIR spectral data were made multi-block by partitioning the variance in spectral data into acoustic-dependent and -independent parts. A variation partitioning based approach was also presented to select the best pre-processing operation for Vis-NIR spectral data modelling. Multi-block regression to predict firmness and classification modelling of pear fruit in different firmness classes was also practised. The obtained results led to enhanced insights into the different fruit firmness measures and the capability of Vis-NIR and acoustic for non-destructive fruit firmness prediction. The results can benefit the scientific community working in the domain of fruit optical spectroscopy and chemometric modelling. PEAR ; Ripening ; Chemistry ; Near-infrared spectroscopy ; Dehydration ; Block (permutation group theory) ; Horticulture ; Biological system ; Mathematics ; Food science ; Biology Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Date Palm Research Studies
Authors: Daniel A. Muruve | Hanna Dêbiec | Simon T. Dillon | Xuesong Gu | Emmanuelle Plaisier | Handan Can | Hasan H. Otu | Towia A. Libermann | Pierre Ronco
Source: Kidney International Reports (article, 2022-04-14)
Field: Chemistry — Spectroscopy

Serum Protein Signatures Using Aptamer-Based Proteomics for Minimal Change Disease and Membranous Nephropathy SOMAscan represents a promising proteomic platform for biomarker development in GN. Validation of a greater number of discovery biomarkers in larger patient cohorts is needed before these data can be translated for clinical care. Medicine ; Membranous nephropathy ; Aptamer ; Proteomics ; Computational biology ; Minimal change disease ; Disease ; Bioinformatics ; Pathology ; Internal medicine ; Molecular biology ; Genetics ; Glomerulonephritis ; Biology ; Gene ; Kidney Advanced Proteomics Techniques and Applications ; Gene expression and cancer classification ; Advanced Biosensing Techniques and Applications
Authors: Valdemaras Petrosius | Pedro Aragon-Fernandez | Nil Üresin | Teeradon Phlairaharn | Benjamin Furtwängler | Jeff Op de Beeck | Simon Francis Thomsen | Ulrich auf dem Keller | Bo Porse | Erwin M. Schoof
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-11-30)
Field: Chemistry — Spectroscopy

Enhancing single-cell proteomics through tailored Data-Independent Acquisition and micropillar array-based chromatography Abstract Single-cell resolution analysis of complex biological tissues is fundamental to capture cell-state heterogeneity and distinct cellular signaling patterns that remain obscured with population-based techniques. The limited amount of material encapsulated in a single cell however, raises significant technical challenges to molecular profiling. Due to extensive optimization efforts, mass spectrometry-based single-cell proteomics (scp-MS) has emerged as a powerful tool to facilitate proteome profiling from ultra-low amounts of input, although further development is needed to realize its full potential. To this end, we carried out comprehensive analysis of orbitrap-based data independent acquisition (DIA) for limited material proteomics. Notably, we found a fundamental difference between optimal DIA methods for high- and low-load samples. We further improved our low-input DIA method by relying on high-resolution MS1 quantification, thus more efficiently utilizing available mass analyzer time. With our ultra-low input tailored DIA method, we were able to accommodate long injection times and high resolution, while keeping the scan cycle time low enough to ensure robust quantification. Finally, we establish a complete experimental scp-MS workflow, combining DIA with accessible single-cell sample preparation and the latest chromatographic and computational advances and showcase our developments by profiling real single cells. Workflow ; Orbitrap ; Proteomics ; Profiling (computer programming) ; Computer science ; Proteome ; Mass spectrometry ; Single-cell analysis ; High resolution ; Cell ; Chromatography ; Nanotechnology ; Computational biology ; Chemistry ; Bioinformatics ; Materials science ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Single-cell and spatial transcriptomics
Authors: James McDonagh | Nunzio Palumbo | N. Cherukunnath | Nikolay Dimov | Nada Yousif
Source: Finite Elements in Analysis and Design (article, 2022-04-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Modelling a permanent magnet synchronous motor in FEniCSx for parallel high-performance simulations There are concerns that the extreme requirements of heavy-duty vehicles and aviation will see them left behind in the electrification of the transport sector, becoming the most significant emitters of greenhouse gases. Engineers extensively use the finite element method to analyse and improve the performance of electric machines, but new highly scalable methods with a linear (or near) time complexity are required to make extreme-scale models viable. This paper introduces a three-dimensional permanent magnet synchronous motor model using FEniCSx, a finite element platform tailored for efficient computing and data handling at scale. The model demonstrates comparable magnetic flux density distributions to a verification model built in Ansys Maxwell with a maximum deviation of 7% in the motor’s static regions. Solving the largest mesh, comprising over eight million cells, displayed a speedup of 198 at 512 processes. A preconditioned Krylov subspace method was used to solve the system, requiring 92% less memory than a direct solution. It is expected that advances built on this approach will allow system-level multiphysics simulations to become feasible within electric machine development. This capability could provide the near real-world accuracy needed to bring electric propulsion systems to large vehicles. Multiphysics ; Finite element method ; Computer science ; Scalability ; Thrust ; Speedup ; Propulsion ; Magnet ; Electric motor ; Synchronous motor ; Automotive engineering ; Mechanical engineering ; Aerospace engineering ; Engineering ; Parallel computing ; Electrical engineering Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Silicon Carbide Semiconductor Technologies
Authors: Ensieh Ghasemian Lemraski | Shirin Alibeigi | Zahra Abbasi
Source: Materials Today Communications (article, 2022-08-27)
Field: Materials Science — Polymers and Plastics

Ibuprofen@silver loaded on poly(vinyl alcohol)/chitosan co-polymer scaffold as a novel drug delivery system Vinyl alcohol ; Materials science ; Ibuprofen ; Nanoparticle ; Chemical engineering ; Electrospinning ; Adsorption ; Silver nanoparticle ; Chitosan ; Drug delivery ; Polymer ; Nuclear chemistry ; Fourier transform infrared spectroscopy ; Contact angle ; Freundlich equation ; Nanofiber ; Nanotechnology ; Organic chemistry ; Composite material ; Chemistry Conducting polymers and applications ; Polymer Surface Interaction Studies ; Electrochemical Analysis and Applications