jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Stephen K. Wilke | Abdulrahman Al-Rubkhi | Chihiro Koyama | Takehiko Ishikawa | Hirohisa Oda | Brian Topper | Elizabeth M. Tsekrekas | Doris Möncke | Oliver L. G. Alderman | Vrishank Menon | Jared Rafferty | Emma Clark | Alan Kastengren | Chris J. Benmore | Ján Ilavský | Jörg Neuefeind | Shinji Kohara | Michael SanSoucie | Brandon Phillips | Richárd Wéber
Source: npj Microgravity (article, 2024-03-06)
Field: Materials Science — Ceramics and Composites

Microgravity effects on nonequilibrium melt processing of neodymium titanate: thermophysical properties, atomic structure, glass formation and crystallization The relationships between materials processing and structure can vary between terrestrial and reduced gravity environments. As one case study, we compare the nonequilibrium melt processing of a rare-earth titanate, nominally 83TiO<sub>2</sub>-17Nd<sub>2</sub>O<sub>3</sub>, and the structure of its glassy and crystalline products. Density and thermal expansion for the liquid, supercooled liquid, and glass are measured over 300-1850 °C using the Electrostatic Levitation Furnace (ELF) in microgravity, and two replicate density measurements were reproducible to within 0.4%. Cooling rates in ELF are 40-110 °C s<sup>-1</sup> lower than those in a terrestrial aerodynamic levitator due to the absence of forced convection. X-ray/neutron total scattering and Raman spectroscopy indicate that glasses processed on Earth and in microgravity exhibit similar atomic structures, with only subtle differences that are consistent with compositional variations of ~2 mol. % Nd<sub>2</sub>O<sub>3</sub>. The glass atomic network contains a mixture of corner- and edge-sharing Ti-O polyhedra, and the fraction of edge-sharing arrangements decreases with increasing Nd<sub>2</sub>O<sub>3</sub> content. X-ray tomography and electron microscopy of crystalline products reveal substantial differences in microstructure, grain size, and crystalline phases, which arise from differences in the melt processes. Materials science ; Supercooling ; Crystallization ; Microstructure ; Raman spectroscopy ; Chemical physics ; Levitation ; Mineralogy ; Analytical Chemistry (journal) ; Thermodynamics ; Composite material ; Optics ; Chemistry ; Magnet Glass properties and applications ; Material Dynamics and Properties ; Metallic Glasses and Amorphous Alloys
Authors: Lijun Zhang | Jesukpego Anorld Capo Chichi | S. Calvez | Yuteng Zhang | Lionel Salmon | Gábor Molnár | Karl Ridier | Azzedine Bousseksou
Source: Advanced Optical Materials (article, 2024-04-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thermo‐Optical Switches Based on Spin‐Crossover Molecules with Wideband Transparency Abstract In this work, a thermally tunable optical resonator operating in the visible wavelength range is reported, which consists of a bilayer structure composed of a thin silver layer and a dielectric coating of [Fe(HB(1,2,4‐triazol‐1‐yl) 3 ) 2 ] switchable spin‐crossover (SCO) molecules. White light is coupled to the resonant structure using a prism and the resulting resonance spectra are investigated as a function of the incident angle and temperature. Switching the SCO molecules from the low‐spin to the high‐spin state gives rise to a substantial blueshift of the resonances reaching up to 30 nm (associated with a reflectance modulation of up to 70%), which can be linked, through transfer‐matrix simulations, to the variation of the optical thickness of the molecular layer. Interestingly, the study demonstrated that the large thermal tunability of the device also gives rise to a photothermal nonlinearity, which can be leveraged for achieving optical limiting applications. Overall, through the present study, it is shown that molecular SCO nanomaterials can be superior to commonly used thermo‐optical switches and well‐established optical phase‐change materials for applications requiring high broadband optical transparency in the visible spectral domain. Materials science ; Optoelectronics ; Optical switch ; Optics ; Spin crossover ; Blueshift ; Dielectric ; Condensed matter physics Magnetism in coordination complexes ; Nonlinear Optical Materials Studies ; Magneto-Optical Properties and Applications
Authors: F. A. Hashmi | M. Nizamuddin | Mohammad Aleem Farshori | Syed Umar Amin | Zafar Iqbal Khan
Source: Micro & Nano Letters (article, 2024-10-09)
Field: Materials Science — Materials Chemistry

Graphene nanoribbon FET technology‐based OTA for optimizing fast and energy‐efficient electronics for IoT application: Next‐generation circuit design Abstract The Internet of Things (IoT) and portable electronic devices are pivotal in enhancing living standards, with battery efficiency and compact design being critical for these devices. Analogue sensors, integral to advanced artificial intelligence, often necessitate complex real‐time processing and actuation. This study examines the performance of one‐dimensional armchair graphene nanoribbons in graphene nanoribbon field‐effect transistors (GNRFETs). It compares graphene nanoribbon‐based triple cascode operational transconductance amplifiers (GNRFET‐TCOTAs) with conventional CMOS‐based TCOTA. The results reveal substantial enhancements in the GNRFET‐based TCOTAs: the pure GNR‐TCOTA variant shows a remarkable 33.8% increase in DC gain and significant improvements in transconductance, slew rate, and gain‐bandwidth, with enhancements of 8.48, 5.85, and 8.56 times, respectively. Furthermore, the pure GNRFET TCOTA exhibits higher speed, lower energy‐delay product, and settling time compared to Si‐CMOS‐based TCOTA. The study also investigates the impact of critical design parameters on circuit performance. Overall, the research highlights the potential of GNRFETs to optimize TCOTA circuits, offering a path towards more efficient and compact electronic devices, thereby advancing the state of nanoelectronics and supporting the growth of high‐performance IoT systems. Electronics ; Graphene ; Nanotechnology ; Materials science ; Internet of Things ; Computer science ; Electrical engineering ; Engineering ; Embedded system Graphene research and applications ; Advanced Memory and Neural Computing ; Advancements in Semiconductor Devices and Circuit Design
Authors: Nils van Staalduinen | Christoph Bannwarth
Source: Digital Discovery (article, 2024-01-01)
Field: Chemistry — Spectroscopy

MolBar: a molecular identifier for inorganic and organic molecules with full support of stereoisomerism MolBar: an identifier for organic and inorganic molecules capturing various forms of stereochemistry. Using Cartesian coordinates as input, this identifier aids chemical space exploration and enables duplicate detection in molecular databases. Identifier ; Molecule ; Chemistry ; Stereoisomerism ; Computational biology ; Organic molecules ; Combinatorial chemistry ; Biology ; Computer science ; Organic chemistry Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Machine Learning in Materials Science
Authors: Rohini Singh | Fei Long | Anjali Saini | Natali Joma | A. Basu | Morteza Mahmoudi | Hojatollah Vali | Ashok Kakkar
Source: RSC Pharmaceutics (article, 2024-11-15)
Field: Materials Science — Biomaterials

Nano–bio interactions and drug delivery using soft nanoparticles: a new paradigm in pharmaceutical cargo release .An understanding of the structure-property relationships in protein corona build-up on nanoparticles and its impact on pharmaceutical cargo release kinetics, is crucial for tuning therapeutic efficacy of nanomedicines. Drug delivery ; Nanotechnology ; Drug ; Nano- ; Nanoparticle ; Chemistry ; Materials science ; Pharmacology ; Engineering ; Medicine ; Chemical engineering Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems
Authors: María-del-Mar Garrido-Cuevas | Ana-María Garrido-Varo | Paolo Oliveri | María‐Teresa Sánchez | Dolores Pérez‐Marín
Source: Food Research International (article, 2024-07-20)
Field: Chemistry — Analytical Chemistry

In-house validation of a visible and near infrared spectroscopy non-targeted method to support panel test of virgin olive oils In this study, an in-house validation of Visible and Near Infrared Spectroscopy was performed to distinguish between extra virgin olive oil (EVOO) and virgin olive oil (VOO). A total of 161 samples of olive oil of three different categories (EVOO, VOO and lampante (LOO)) were analysed by transflectance using a monochromator instrument. One-class models were initially developed using Partial Least Squares (PLS) Density Modelling to characterize EVOO and VOO category. Once the LOO samples were discriminated, linear and non-linear discriminant models were built to classify EVOO and VOO. Different data pre-treatments and variable selection algorithms were evaluated to establish the best models in terms of Correct Classification Rate (CCR). The best model, obtained after variable selection using PLS Discriminant Analysis, yielded CCR values of 82.35 % for EVOO and 66.67 % for VOO in external validation. These results confirmed that VIS + NIRS technology may be used to provide rapid, non-destructive preliminary screening of olive oil samples for categorization; suspect samples may then be analysed by official analytical methods. Olive oil ; Linear discriminant analysis ; Partial least squares regression ; Loo ; Mathematics ; Chemistry ; Artificial intelligence ; Pattern recognition (psychology) ; Chromatography ; Analytical Chemistry (journal) ; Food science ; Statistics ; Computer science Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Si Huang | Laura Righetti | Frank W. Claassen | Akash Krishna | Ming Ma | Teris A. van Beek | Bo Chen | Han Zuilhof | Gert IJ. Salentijn
Source: Analytical Chemistry (article, 2024-06-11)
Field: Chemistry — Spectroscopy

Ultrafast, Selective, and Highly Sensitive Nonchromatographic Analysis of Fourteen Cannabinoids in Cannabis Extracts, Δ8-Tetrahydrocannabinol Synthetic Mixtures, and Edibles by Cyclic Ion Mobility Spectrometry–Mass Spectrometry The diversity of cannabinoid isomers and complexity of Cannabis products pose significant challenges for analytical methodologies. In this study, we developed a method to analyze 14 different cannabinoid isomers in diverse samples within milliseconds by leveraging the unique adduct-forming behavior of silver ions in advanced cyclic ion mobility spectrometry-mass spectrometry. The developed method achieved the separation of isomers from four groups of cannabinoids: Δ3-tetrahydrocannabinol (THC) (<b>1</b>), Δ8-THC (<b>2</b>), Δ9-THC (<b>3</b>), cannabidiol (CBD) (<b>4</b>), Δ8-iso-THC (<b>5</b>), and Δ(4)8-iso-THC (<b>6</b>) (all MW = 314); 9α-hydroxyhexahydrocannabinol (<b>7</b>), 9β-hydroxyhexahydrocannabinol (<b>8</b>), and 8-hydroxy-iso-THC (<b>9</b>) (all MW = 332); tetrahydrocannabinolic acid (THCA) (<b>10</b>) and cannabidiolic acid (CBDA) (<b>11</b>) (both MW = 358); Δ8-tetrahydrocannabivarin (THCV) (<b>12</b>), Δ8-iso-THCV (<b>13</b>), and Δ9-THCV (<b>14</b>) (all MW = 286). Moreover, experimental and theoretical traveling wave collision cross section values in nitrogen (<sup>TW</sup>CCS<sub>N2</sub>) of cannabinoid-Ag(I) species were obtained for the first time with an average error between experimental and theoretical values of 2.6%. Furthermore, a workflow for the identification of cannabinoid isomers in Cannabis and Cannabis-derived samples was established based on three identification steps (<i>m</i>/<i>z</i> and isotope pattern of Ag(I) adducts, <sup>TW</sup>CCS<sub>N2</sub>, and MS/MS fragments). Afterward, calibration curves of three major cannabinoids were established with a linear range of 1-250 ng·ml<sup>-1</sup> for Δ8-THC (<b>2</b>) (<i>R</i><sup>2</sup> = 0.9999), 0.1-25 ng·ml<sup>-1</sup> for Δ9-THC (<b>3</b>) (<i>R</i><sup>2</sup> = 0.9987), and 0.04-10 ng·ml<sup>-1</sup> for CBD (<b>4</b>) (<i>R</i><sup>2</sup> = 0.9986) as well as very low limits of detection (0.008-0.2 ng·ml<sup>-1</sup>). Finally, relative quantification of Δ8-THC (<b>2</b>), Δ9-THC (<b>3</b>), and CBD (<b>4</b>) in eight complex acid-treated CBD mixtures was achieved without chromatographic separation. The results showed good correspondence (<i>R</i><sup>2</sup> = 0.999) with those obtained by gas chromatography-flame ionization detection/mass spectrometry. Chemistry ; Ion-mobility spectrometry ; Mass spectrometry ; Cannabinoid ; Tandem mass spectrometry ; Synthetic cannabinoids ; Chromatography ; Cannabis ; Adduct ; Organic chemistry Mass Spectrometry Techniques and Applications ; Cannabis and Cannabinoid Research ; Forensic Toxicology and Drug Analysis
Authors: Ruslan R. Ramazanov | Rinat T. Nasibullin | Dage Sundholm | Theo Kurtén | Rashid R. Valiev
Source: The Journal of Physical Chemistry Letters (article, 2024-10-17)
Field: Materials Science — Materials Chemistry

Nonradiative Deactivation of the Fluorescent Ag<sub>16</sub>-DNA and Ag<sub>10</sub>-DNA Emitters: The Role of Water The luminescent quantum yield of silver-cluster emitters stabilized by short oligonucleotides (Ag<sub>N</sub>-DNA) may be efficiently tuned by replacing nucleobases in their stabilization DNA matrices with analogues. In the present study, we proposed a valuable and straightforward theoretical methodology for assessing the photophysical behaviors emerging in Ag<sub>N</sub>-DNA emitters after excitation. Using green Ag<sub>10</sub>-DNA and near-IR Ag<sub>16</sub>-DNA emitters we demonstrate how point guanine/inosine replacement could affect the photophysical rate constants of radiative/nonradiative processes. The main deactivation channel of the fluorescence of Ag<sub>16</sub>-DNA is intersystem crossing, which is in line with experimental data, whereas for Ag<sub>10</sub>-DNA the calculations overestimate the intersystem crossing rate possibly due to pure solvent contributions. Fluorescence ; DNA ; Materials science ; Optoelectronics ; Chemistry ; Physics ; Optics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Filipe Pereira | Leandro Pinto | Filomena Soares | Rosa Vasconcelos | José Machado | Vı́tor Carvalho
Source: Data in Brief (article, 2024-03-22)
Field: Materials Science — Polymers and Plastics

Online yarn hairiness– Loop &amp; protruding fibers dataset This paper introduces an online dataset focused on detecting hairiness in yarn, including loop and protruding fibers. The dataset is designed for use in assessing artificial intelligence algorithms. The dataset consists of 684 original images. Through augmentation, this number increases to 1644, with 11,037 annotations derived from videos featuring 56.4tex purple cotton yarn. The videos were captured during the winding and unwinding processes of the purple yarn coil. An image acquisition system capable of capturing high-resolution images while the yarn is in motion was used, reaching speeds of up to 4.2 m/s and producing images with a resolution of 1.6M pixels. This dataset containing 100m of purple cotton yarn images was recorded and is available for download in various formats, including, among others, YOLOv8, YOLOv5, YOLOv7, MT-YOLOv6, COCO JSON, YOLO Darknet, Pascal VOC XML, TFRecord, CreateML JSON. Within an interface developed for a designed mechatronic prototype, users can choose to gather images or videos of yarn. Various characteristics of the yarn, such us: diameter, linear mass, volume, twist orientation, twist step, number of cables, hairiness index, number of loose fibers, thin places, thick places, neps (mass parameters) and U, CV and sH (statistical parameters) can be obtained. Recently, this online yarn spinning dataset was employed to validate artificial neural network models for real-time detection of hairiness in yarns, including loop fibers and protruding fibers. The dataset presented, with its clear annotations and wide array of augmentation techniques, serves as a foundational resource for prospective studies in textile engineering, enabling progress in the analysis and comprehension of yarn analysis. Yarn ; Computer science ; Artificial intelligence ; JSON ; Spinning ; Computer graphics (images) ; Computer vision ; Materials science ; Composite material ; Database Textile materials and evaluations ; Industrial Vision Systems and Defect Detection ; Material Properties and Processing
Authors: Nooriel E. Banayan | Blaine J. Loughlin | Shikha Singh | F. Forouhar | Guanqi Lu | Kam‐Ho Wong | Matthew Neky | Henry S. Hunt | L. Bateman | Angel Tamez | Samuel K. Handelman | W. Nicholson Price | J.F. Hunt
Source: Protein Science (article, 2024-02-15)
Field: Materials Science — Materials Chemistry

Systematic enhancement of protein crystallization efficiency by bulk lysine‐to‐arginine ( <scp>KR</scp> ) substitution Structural genomics consortia established that protein crystallization is the primary obstacle to structure determination using x-ray crystallography. We previously demonstrated that crystallization propensity is systematically related to primary sequence, and we subsequently performed computational analyses showing that arginine is the most overrepresented amino acid in crystal-packing interfaces in the Protein Data Bank. Given the similar physicochemical characteristics of arginine and lysine, we hypothesized that multiple lysine-to-arginine (KR) substitutions should improve crystallization. To test this hypothesis, we developed software that ranks lysine sites in a target protein based on the redundancy-corrected KR substitution frequency in homologs. This software can be run interactively on the worldwide web at https://www.pxengineering.org/. We demonstrate that three unrelated single-domain proteins can tolerate 5-11 KR substitutions with at most minor destabilization, and, for two of these three proteins, the construct with the largest number of KR substitutions exhibits significantly enhanced crystallization propensity. This approach rapidly produced a 1.9 Å crystal structure of a human protein domain refractory to crystallization with its native sequence. Structures from Bulk KR-substituted domains show the engineered arginine residues frequently make hydrogen-bonds across crystal-packing interfaces. We thus demonstrate that Bulk KR substitution represents a rational and efficient method for probabilistic engineering of protein surface properties to improve crystallization. Lysine ; Crystallization ; Arginine ; Substitution (logic) ; Chemistry ; Protein crystallization ; Biochemistry ; Crystallography ; Amino acid ; Computer science ; Organic chemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Mass Spectrometry Techniques and Applications
Authors: Silvia Pezzola | Mariano Venanzi | Pierluca Galloni | Valeria Conte | Federica Sabuzi
Source: Molecules (article, 2024-03-12)
Field: Chemistry — Organic Chemistry

Towards the “Eldorado” of pKa Determination: A Reliable and Rapid DFT Model The selection of a "perfect tool" for the theoretical determination of acid-base dissociation constants (Ka) is still puzzling. Recently, we developed a user-friendly model exploiting CAM-B3LYP for determining pKa with impressive reliability. Herein, a new challenge is faced, examining a panel of functionals belonging to different rungs of the "Jacob's ladder" organization, which classifies functionals according to their level of theory. Specifically, meta-generalized gradient approximations (GGAs), hybrid-GGAs, and the more complex range-separated hybrid (RSH)-GGAs were investigated in predicting the pKa of differently substituted carboxylic acids. Therefore, CAM-B3LYP, WB97XD, B3PW91, PBE1PBE, PBEPBE and TPSSTPSS were used, with 6-311G+(d,p) as the basis set and the solvation model based on density (SMD). CAM-B3LYP showed the lowest mean absolute error value (MAE = 0.23) with relatively high processing time. PBE1PBE and B3PW91 provided satisfactory predictions (MAE = 0.34 and 0.38, respectively) with moderate computational time cost, while PBEPBE, TPSSTPSS and WB97XD led to unreliable results (MAE > 1). These findings validate the reliability of our model in predicting carboxylic acids pKa, with MAE well below 0.5 units, using a simplistic theoretical level and a low-cost computational approach. Dissociation (chemistry) ; Reliability (semiconductor) ; Computer science ; Density functional theory ; Mean absolute error ; Computation ; Dissociation constant ; Chemistry ; Computational chemistry ; Mathematics ; Thermodynamics ; Algorithm ; Physics ; Physical chemistry ; Mean squared error ; Statistics Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Metal complexes synthesis and properties
Authors: Kyounghwan Kim | Yelim Kim | Eiyong Park | Heijun Jeong | Sungjoon Lim
Source: Virtual and Physical Prototyping (article, 2024-05-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Frequency- and bandwidth-controllable electromagnetic absorber using 3D-printed shape memory meta-wires A metamaterial can be used for fabricating an electromagnetic absorber by tailoring its effective permittivity and permeability.In general, a metamaterial absorber works at a specific resonant frequency, and its absorption frequency does not change after the structure is fabricated.A three-dimensionally (3D)-printed shape memory polymer (SMP) is a potential candidate for overcoming this limitation and realising reconfigurability with its fabrication versatility.In this work, we propose a frequency -and bandwidth-controllable electromagnetic absorber using 3D-printed shape memory meta-wires (SMMWs).Unlike the conventional usage of SMPs with two states, thermally deformable SMMWs have three different modes that are realised by controlling the states of each column.Multi-material additive manufacturing is used to print the SMMW, with an SMP substrate and a high-temperature filament being the materials that are printed.The high absorptivity and frequency -and bandwidth-tuning capability are numerically and experimentally demonstrated for three different modes. 3d printed ; Bandwidth (computing) ; Materials science ; Shape-memory alloy ; Acoustics ; Electronic engineering ; Engineering ; Composite material ; Telecommunications ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Materials and Mechanics
Authors: Ibrahim Sari | Mahmoud Ahmadein | Sabbah Ataya | Lakhdar Hachani | K. Zaïdat | Nashmi H. Alrasheedi | Menghuai Wu | Abdellah Kharicha
Source: Materials (article, 2024-02-13)
Field: Materials Science — Materials Chemistry

Prediction of the Secondary Arms Spacing Based on Dendrite Tip Kinetics and Cooling Rate Secondary dendrite arm spacing (SDAS) is one of the most important factors affecting macrosegregation and mechanical properties in solidification processes. Predicting SDAS is one of the major parameters in foundry technology. In order to predict the evolution of microstructures during the solidification process, we proposed a simple model which predicted the secondary dendrite arm spacing based solely on the tip velocity (related to the tip supersaturation) and cooling rate. The model consisted of a growing cylinder inside a liquid cylindrical envelope. Two important hypotheses were made: (1) Initially the cylinder radius was assumed to equal the dendrite tip radius and (2) the cylindrical envelope had a fixed radius in the order of the dendrite tip diffusion length. The numerical model was tested against experiments using various Pb-Sn alloys for a fixed temperature gradient. The results were found to be in excellent agreement with experimental measurements in terms of SDAS and dendrite tip velocity prediction. This simple model is naturally destined to be implemented as a sub-grid model in volume-averaging models to predict the local microstructure, which in turn directly controls the mushy zone permeability and macrosegregation phenomena. Dendrite (mathematics) ; Materials science ; RADIUS ; Mechanics ; Cylinder ; Microstructure ; Supersaturation ; Composite material ; Thermodynamics ; Geometry ; Physics ; Mathematics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgy and Material Forming