jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chris Sparling | Debobrata Rajak | Valérie Blanchet | Y. Mairesse | Dave Townsend
Source: Review of Scientific Instruments (article, 2024-05-01)
Field: Chemistry — Spectroscopy

Fourier–Hankel–Abel Nyquist-limited tomography: A spherical harmonic basis function approach to tomographic velocity-map image reconstruction A new method for the fully generalized reconstruction of three-dimensional (3D) photoproduct distributions from velocity-map imaging (VMI) projection data is presented. This approach, dubbed Fourier-Hankel-Abel Nyquist-limited TOMography (FHANTOM), builds on recent previous work in tomographic image reconstruction [C. Sparling and D. Townsend, J. Chem. Phys. 157, 114201 (2022)] and takes advantage of the fact that the distributions produced in typical VMI experiments can be simply described as a sum over a small number of spherical harmonic functions. Knowing the solution is constrained in this way dramatically simplifies the reconstruction process and leads to a considerable reduction in the number of projections required for robust tomographic analysis. Our new method significantly extends basis set expansion approaches previously developed for the reconstruction of photoproduct distributions possessing an axis of cylindrical symmetry. FHANTOM, however, can be applied generally to any distribution-cylindrically symmetric or otherwise-that can be suitably described by an expansion in spherical harmonics. Using both simulated and real experimental data, this new approach is tested and benchmarked against other tomographic reconstruction strategies. In particular, the reconstruction of photoelectron angular distributions recorded in a strong-field ionization regime-marked by their extensive expansion in terms of spherical harmonics-serves as a key test of the FHANTOM methodology. With the increasing use of exotic optical polarization geometries in photoionization experiments, it is anticipated that FHANTOM and related reconstruction techniques will provide an easily accessible and relatively low-cost alternative to more advanced 3D-VMI spectrometers. Tomographic reconstruction ; Spherical harmonics ; Iterative reconstruction ; Basis function ; Physics ; Hankel transform ; Fourier transform ; Tomography ; Fourier series ; Optics ; Mathematical analysis ; Mathematics ; Computer science ; Quantum mechanics ; Artificial intelligence Mass Spectrometry Techniques and Applications ; Medical Imaging Techniques and Applications ; Atmospheric and Environmental Gas Dynamics
Authors: Eudocio Rafael Otavio da Silva | José Paulo Molin | Marcelo Chan Fu Wei | Ricardo Canal Filho
Source: AgriEngineering (article, 2024-12-13)
Field: Chemistry — Analytical Chemistry

Automatic Filtering of Sugarcane Yield Data Sugarcane mechanized harvesting generates large volumes of data that are used to monitor harvesters’ functionalities. The dynamic interaction of the machine-onboard instrumentation–crop system introduces discrepant and noisy values into the data, requiring outlier detectors to support this complex and empirical decision. This study proposes an automatic filtering technique for sugarcane harvesting data to automate the process. A three-step automated filtering algorithm based on a sliding window was developed and further evaluated with four configurations of the maximum variation factor f and six SW sizes. The performance of the proposed method was assessed by using artificial outliers in the datasets with an outlier magnitude (OM) of ±0.01 to ±1.00. Three case studies with real crop data were presented to demonstrate the effectiveness of the proposed filter in detecting outliers of different magnitudes, compared to filtering by another method in the literature. In each dataset, the proposed filter detected nearly 100% of larger (OM = ±1.00 and ±0.80) and medium (OM = ±0.50) magnitudes’ outliers, and approximately 26% of smaller outliers (OM = ±0.10, ±0.05, and ±0.01). The proposed algorithm preserved wider ranges of data compared to the comparative method and presented equivalent results in the identification of regions with different productive potentials of sugarcane in the field. Therefore, the proposed method retained data that reflect sugarcane yield variability at the row level and it can be used in practical application scenarios to deal with large datasets obtained from sugarcane harvesters. Yield (engineering) ; Agronomy ; Computer science ; Agricultural engineering ; Biology ; Engineering ; Materials science Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Sugarcane Cultivation and Processing
Authors: Debatri Chattopadhyay | S. Al-Shammari | Fabio Antonini | S. Fairhurst | Benjamin Miles | V. Raymond
Source: Monthly Notices of the Royal Astronomical Society Letters (article, 2024-11-04)
Field: Materials Science — Materials Chemistry

The impact of astrophysical priors on parameter inference for GW230529 ABSTRACT We investigate the effects of prior selection on the inferred mass and spin parameters of the neutron star–black hole merger GW230529_181500. Specifically, we explore models motivated by astrophysical considerations, including massive binary and pulsar evolution. We examine mass and spin distributions of neutron stars constrained by radio pulsar observations, alongside black hole spin observations from previous gravitational-wave detections. We show that the inferred mass distribution highly depends upon the spin prior. Specifically, under the most restrictive, binary stellar evolution models, we obtain narrower distributions of masses with a black hole mass of $4.3^{+0.1}_{-0.1}\ {\rm M}_{\odot }$ and neutron star mass of $1.3^{+0.03}_{-0.03}\ {\rm M}_{\odot }$ where, somewhat surprisingly, it is the prior on component spins that has the greatest impact on the inferred mass distributions. Re-weighting using neutron star mass and spin priors from observations of radio pulsars, with black hole spins from observations of gravitational waves, yields the black hole and the neutron star masses to be $3.8^{+0.5}_{-0.6}$ and $1.4^{+0.2}_{-0.1} \ \mathrm{ M}_\odot$, respectively. The sequence of compact object formation – whether the neutron star or the black hole formed first – cannot be determined at the observed signal-to-noise ratio. However, there is no evidence that the black hole was tidally spun up. Physics ; Prior probability ; Inference ; Astrophysics ; Statistical physics ; Astronomy ; Bayesian probability ; Artificial intelligence ; Computer science Solid-state spectroscopy and crystallography
Authors: Yiying Bian | Qiushuo Jin | Jinrui He | Thien Ngo | Ok‐Nam Bae | Liguo Xing | Jingbo Pi | Han Young Chung | Yuanyuan Xu
Source: Cell Biology and Toxicology (article, 2024-08-07)
Field: Materials Science — Materials Chemistry

Biomedical application of TiO2NPs can cause arterial thrombotic risks through triggering procoagulant activity, activation and aggregation of platelets Together, our study provides evidence for an ignored health risk caused by TiO<sub>2</sub>NPs, specifically TiO<sub>2</sub>NP treatment augments procoagulant activity, activation and aggregation of PLTs via calcium-dependent mechanism and thus increases the risk of AT. Platelet ; Platelet activation ; Platelet aggregation ; Pharmacology ; Chemistry ; Medicine ; Biochemistry ; Internal medicine Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Electrochemical sensors and biosensors
Authors: Yang Li | Zhichao Luo
Source: Scientific Reports (article, 2024-04-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A comparative study of J–A and Preisach improved models for core loss calculation under DC bias Power transformer is widely used in the power system with the rapid development of the power converters connected to the grid. When a transformer operates under DC bias conditions, its iron core loss increases significantly, causing local overheating and threatening the proper operation of the transformer. However, there are persistent difficulties in accurately assessing the core loss when the induction waveform is influenced by a DC bias. This paper first proposes improvements to the J-A and Preisach models to evaluate the core loss of the iron core under DC bias. Additionally, we incorporate the hysteresis models into the finite element method (FEM) by modifying the fundamental constitutive equations in the FEM model in order to perform a precise core loss/distribution calculation. To verify the accuracy of prediction, a transformer prototype with a laminated core is developed. The improved J-A-FEM and Preisach-FEM models were directly compared in terms of calculation accuracy, numerical implementation, and computational burden. Finite element method ; Transformer ; Converters ; Power loss ; DC bias ; Computer science ; Overheating (electricity) ; Energy efficient transformer ; Distribution transformer ; Control theory (sociology) ; Electronic engineering ; Voltage ; Electrical engineering ; Engineering ; Structural engineering Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Silicon Carbide Semiconductor Technologies
Authors: Zhuoqun Fang | Melissa Alzate‐Banguero | Amit Rohan Rajapurohita | Forrest Simmons | E. W. Carlson | Zhuoying Chen | Lionel Aigouy | A. Zimmers
Source: Advanced Electronic Materials (article, 2024-09-11)
Field: Materials Science — Polymers and Plastics

Tuning the Resistance of a VO<sub>2</sub> Junction by Focused Laser Beam and Atomic Force Microscopy Abstract Vanadium Dioxide (VO 2 ) is a material that exhibits a phase transition from an insulating state to a metallic state at ≈68 °C. During a temperature cycle consisting of warming followed by cooling, the resistivity of VO 2 changes by several orders of magnitude over the course of the hysteresis loop. Using a focused laser beam (λ = 532 nm), it is shown that it is possible to optically generate micron‐sized metallic patterns within the insulating phase of a VO 2 planar junction which can be used to tune, on demand, the resistance of the VO 2 junction. A resistor network simulation is used to characterize the resulting resistance drops in the devices. These patterns persist while the base temperature is held constant within the hysteretic region while being easily removed totally by simply lowering the base temperature. Surprisingly, it is also observed that the pattern can be partially erased using an atomic force microscope (AFM) tip on the submicron scale. This erasing process can be qualitatively explained by the temperature difference between the VO 2 surface and the tip which acts as a local cooler. This optical and AFM resistive fine‐tuning offers the possibility of creating controllable synaptic weights between room‐temperature VO 2 neuristors. Materials science ; Hysteresis ; Resistor ; Optoelectronics ; Resistive touchscreen ; Laser ; Conductive atomic force microscopy ; Phase (matter) ; Nanotechnology ; Atomic force microscopy ; Condensed matter physics ; Optics ; Voltage ; Electrical engineering Transition Metal Oxide Nanomaterials ; Advanced Memory and Neural Computing ; Gas Sensing Nanomaterials and Sensors
Authors: Cattareeya Suwanasri | Ittiphong Yongyee | Thanapong Suwanasri
Source: Energies (article, 2024-01-29)
Field: Materials Science — Materials Chemistry

Age Estimation of Transmission Line Using Statistical Health Index and Failure Probability Curve-Fitting Method The aging process of transmission lines has a direct impact on the reliability and safety of the power grid. Therefore, an accurate age estimation method is imperative for effective maintenance planning and infrastructure investment. This paper introduces a systematic methodology for estimating the age of overhead transmission lines, utilizing the percentage statistical health index (%SHI) and the failure probability curve-fitting (FPCF) method. The %SHI, employing a scoring and weighting approach derived from test results and inspections, is used to assess the actual condition of transmission line equipment. Additionally, the FPCF approach is applied to illustrate the connection between the SHI and the likelihood of failure, facilitating the assessment of transmission line age by fitting failure probability curves to the SHI data. This age is directly associated with the probability of experiencing a failure. The evaluation was conducted on 924 towers situated along four transmission lines connecting the 115 kV substations S1–S2, S3–S4, S5–S6, and S7–S8. These transmission lines are in four regions with diverse terrain and environments such as mountains, rice fields, and more. In the SHI calculation, practical testing results and historical failure data were applied. The results clearly indicate that there were notable disparities in the age estimations for transmission lines in diverse geographical regions of Thailand when compared to their actual ages. These discrepancies can be attributed to various factors, including the local environment, such as rainfall, flooding, and salt-laden air as well as specific geographical features like mountainous and coastal terrain. To mitigate the deterioration of transmission lines in all regions, it is essential to implement a proactive maintenance strategy. This strategy should involve more frequent inspections, the use of advanced monitoring technologies, and the establishment of robust maintenance procedures, with which it would become possible to enhance the accuracy of equipment condition assessments, ultimately resulting in an overall improvement in the reliability of transmission lines. Statistics ; Estimation ; Index (typography) ; Curve fitting ; Transmission line ; Mathematics ; Transmission (telecommunications) ; Line (geometry) ; Econometrics ; Computer science ; Engineering ; Telecommunications High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Thermal Analysis in Power Transmission
Authors: Jing Yuan | Ying Gao | Xinzhuo Tian | Wenhao Su | Yuxin Su | Shengli Niu | Xiangying Meng | Tong Jia | Ronghuan Yin | Jianmin Hu
Source: Molecules (article, 2024-09-06)
Field: Chemistry — Analytical Chemistry

Computational and Experimental Comparison of Molecularly Imprinted Polymers Prepared by Different Functional Monomers—Quantitative Parameters Defined Based on Molecular Dynamics Simulation The method of monomer screening presented in this study can be extended to future investigations of pre-polymerization systems involving different templates and monomers. Molecularly imprinted polymer ; Monomer ; Hydrogen bond ; Molecular dynamics ; Polymerization ; Molecule ; Chemistry ; Polymer ; Computational chemistry ; Atom-transfer radical-polymerization ; Materials science ; Organic chemistry ; Selectivity ; Catalysis Analytical chemistry methods development ; Mass Spectrometry Techniques and Applications ; Water Treatment and Disinfection
Authors: Gary Tom | Edwin Yu | Naruki Yoshikawa | Kjell Jorner | Alán Aspuru-Guzik
Source: ChemRxiv (preprint, 2024-12-12)
Field: Chemistry — Physical and Theoretical Chemistry

Stereochemistry-aware string-based molecular generation This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials design, in molecular generative modelling. We present a comprehensive comparison of stereochemistry-aware and conventionally stereochemistry-unaware string-based generative approaches, utilizing both genetic algorithms and reinforcement learning-based techniques. To evaluate these models, we introduce novel benchmarks specifically designed to assess the importance of stereochemistry-aware generative modelling. Our results demonstrate that stereochemistry-aware models generally perform on par with or surpass conventional algorithms across various stereochemistry-sensitive tasks. However, we also observe that in scenarios where stereochemistry plays a less critical role, stereochemistry-aware models may face challenges due to the increased complexity of the chemical space they must navigate. This work provides insights into the trade-offs involved in incorporating stereochemical information in molecular generative models and offers guidance for selecting appropriate approaches based on specific application requirements. String (physics) ; Chemistry ; Stereochemistry ; Physics ; Theoretical physics Various Chemistry Research Topics ; Chemical Synthesis and Analysis ; Analytical Chemistry and Chromatography
Authors: Anna Baranowska‐Korczyc | Irena Kamińska | Małgorzata Cieślak
Source: Journal of Drug Delivery Science and Technology (article, 2024-04-22)
Field: Materials Science — Biomaterials

Thin silk fibroin coating on electrospun fibers for sustained release of active compounds Fibroin ; SILK ; Materials science ; Coating ; Sericin ; Composite material ; Electrospinning ; Polymer science ; Polymer Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; RNA Interference and Gene Delivery
Authors: Li Ma | Xin Wang | Xixi Liu | Gaoming Wei | Ying Guo
Source: Journal of Wuhan University of Technology-Mater Sci Ed (article, 2024-06-01)
Field: Materials Science — Polymers and Plastics

Preparation and Swelling Kinetic Analysis of Poly (HPMC-co-AA-co-AM) Super Absorbent Resin Swelling ; Chemical engineering ; Polymer chemistry ; Kinetic energy ; Chemistry ; Materials science ; Nuclear chemistry ; Composite material Polymer Nanocomposites and Properties ; Polymer Nanocomposite Synthesis and Irradiation ; Hydrogels: synthesis, properties, applications
Authors: Wenqiang Wang | Mengfei Niu | Rong Ma | Yao Qin | Xin Feng | Rongfei Zhou | Xiaohua Lü | Yudan Zhu
Source: Separation and Purification Technology (article, 2024-12-31)
Field: Chemistry — Inorganic Chemistry

Molecular insights into butane isomer separation by MFI zeolite membrane: Intersection channel effect on the orientation of fluid molecules Butane ; Zeolite ; Intersection (aeronautics) ; Separation (statistics) ; Orientation (vector space) ; Molecule ; Membrane ; Channel (broadcasting) ; Selectivity ; Chemical engineering ; Chemistry ; Materials science ; Chemical physics ; Organic chemistry ; Engineering ; Geometry ; Computer science ; Catalysis ; Mathematics ; Aerospace engineering ; Telecommunications Zeolite Catalysis and Synthesis ; Membrane Separation and Gas Transport ; Muon and positron interactions and applications
Authors: Harshal Kulkarni | Chandresh Bari | Sagnik Mukherjee | Prayag Gajera | Govind Sethia
Source: Carbon Trends (article, 2024-09-04)
Field: Materials Science — Materials Chemistry

Waste biomass-derived activated carbons for selective oxygen adsorption Activated carbons (ACs) derived from waste rice husk ash (RHA) exhibit remarkable potential for selective oxygen adsorption. The pore morphology of the prepared materials was characterized utilizing BET measurement, t-plot, and BJH-plot suggesting a linear relation between activation temperature and mesopore volume, whereas, micropore volume decreases at activation beyond 550 °C. FT-IR spectroscopy confirms their non-polar surface. Notably, AC-600 achieves an outstanding O 2 /N 2 (0.21/0.78) of 152.7 at 0.01 bar at 25 °C, owing to the non-polar nature of the surface, favouring oxygen adsorption due to its low quadrupole moment. Additionally, the mixed micro and mesoporous structure of AC-600 significantly enhance the oxygen adsorption, showing an ∼18.4% (or 1.2-fold) increase compared to AC-500. However, a ∼32.3% decrease in oxygen uptake was observed for AC-800 due to excessive “burn-off”. Adsorption selectivity, assessed with Ideal Adsorption Solution Theory (IAST) and fitted to the Freundlich isotherm model, and adsorption kinetics, analysed using the pseudo-second-order Lagergren and Webber-Morris intraparticle diffusion models, highlighted the impact of activation temperature on the porosity of the material. Understanding the surface chemistry and pore morphology of activated carbon offers deeper insights to enhance oxygen uptake capacity, advancing the development of sustainable, industrially viable materials for oxygen production. Adsorption ; Biomass (ecology) ; Activated carbon ; Waste management ; Oxygen ; Environmental science ; Chemical engineering ; Chemistry ; Environmental chemistry ; Organic chemistry ; Engineering ; Geology ; Oceanography Catalytic Processes in Materials Science ; Membrane Separation and Gas Transport ; Fuel Cells and Related Materials
Authors: Tao Sun | Jianmei Yuan
Source: Computer Physics Communications (article, 2024-12-07)
Field: Materials Science — Materials Chemistry

Crystal synthesizability prediction using contrastive positive unlabeled learning Crystal (programming language) ; Artificial intelligence ; Crystal structure prediction ; Computer science ; Materials science ; Mathematics ; Natural language processing ; Crystallography ; Crystal structure ; Chemistry ; Programming language Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallization and Solubility Studies
Authors: Long Cheng | Kui Wang | Shanyong Wang | Hailong Lu | Chunmin Xu | Jun Ye
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2024-08-08)
Field: Materials Science — Materials Chemistry

Preparation of lignin-based biochar with adjustable pore structure by HCOOK/SiO2 modification for norfloxacin removal: Performance, DFT calculation and mechanism Biochar ; Norfloxacin ; Surface modification ; Lignin ; Mechanism (biology) ; Chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Pyrolysis ; Physical chemistry Mesoporous Materials and Catalysis ; Adsorption and biosorption for pollutant removal ; Zeolite Catalysis and Synthesis
Authors: Desnelli Desnelli | Delisa Rizkiani | Daniel Alfarado | Ferlinahayati Ferlinahayati | Heni Yohandini | Fatma Fatma | Ady Mara | Suheryanto Suheryanto | Elisa Nurnawati | Afreni Hamidah | Muhammad Said
Source: Indonesian Journal of Fundamental and Applied Chemistry (article, 2024-06-25)
Field: Chemistry — Spectroscopy

Adsorption Study on Phenol from Bentonite doped with Zinc oxide: Synthetis, Characterization, Equilibrium, Kinetics, and Thermodynamic This study modified current bentonite with zinc oxide (ZnO) and investigated the performance of phenol adsorption. The material bentonite-ZnO was successfully synthesized and characterized with XRD, SEM-EDX, and FT-IR. The adsorption performance was determined by adsorption equilibrium, kinetics, and thermodynamic parameters. The adsorption, kinetic, and thermodynamic parameters were compared alternatively. The phenol adsorption capacity was obtained from Langmuir and Freundlich adsorption isotherm models, which for bentonite-ZnO was fit with both isotherm models (Langmuir R2 = 0.997 and Freundlich R2 = 0.9515) and was favourable than activated bentonite (n value bentonite-ZnO = 2.389; activated bentonite = 0.898). A kinetic model was tested with pseudo-first-order, pseudo-secondorder, and intraparticle diffusion models which bentonite-ZnO and activated bentonite fit in the pseudo-second-order with an excellent agreement (R2 = 0.999). Several thermodynamic parameters such as enthalpy, Gibbs free energy, and bentonite-ZnO have an entropy more than zero (ΔS = 0.008 J/mol.K), which demonstrated the feasibility and spontaneity (ΔG&lt;0) and endothermic nature (ΔH = 3.056 kJ/mol) of the phenol adsorption process. Several thermodynamic parameters such as enthalpy, Gibbs free energy, and bentonite-ZnO have an entropy more than zero (ΔS = 0.008 J/mol.K), which demonstrated the feasibility and spontaneity (ΔG &lt; 0) and endothermic nature (ΔH = 3.056 kJ/mol) of the phenol adsorption process. Based on the result data in this article, modified bentonite with ZnO has increased the ability for phenol adsorption than currently activated bentonite Bentonite ; Adsorption ; Kinetics ; Zinc ; Characterization (materials science) ; Thermodynamics ; Chemistry ; Thermodynamic equilibrium ; Phenol ; Chemical engineering ; Materials science ; Inorganic chemistry ; Physical chemistry ; Nanotechnology ; Organic chemistry ; Physics Adsorption, diffusion, and thermodynamic properties of materials ; Water Quality Monitoring and Analysis ; Adsorption and biosorption for pollutant removal