jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guanghao Chen | Junxiao Zhou | Li Chen | Fanglin Tian | Zhaowei Liu
Source:  (preprint, 2024-03-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Infrared Color-Sorting Metasurface The process of sorting light based on colors (photon energy) is a prerequisite in broadband optical systems, typically achieved in the form of guiding incoming signals through a sequence of spectral filters. The assembly of filters often leads to lengthy optical trains and consequently, large system footprints. In this work, we address this issue by proposing a flat color-sorting device comprised of a diffraction grating and a dielectric Huygens’ metasurface. Upon the incidence of a broadband beam, the grating disperses the light and redirects wavelengths to a continuous range of angles in accordance with the law of diffraction. Subsequently, the metasurface with multiple paired Huygens’ resonances corrects the dispersion and binds wavelengths to the corresponding waveband with a designated output angle. We demonstrate the efficacy by designing a color-sorting metasurface with two discrete dispersion-compensated outputs (10.8±0.3 μm and 11.9±0.3 μm), based on the proposed approach. The optimized metasurface possesses an overall transmittance exceeding 57% and reduces lateral dispersion by 90% at the output. The proposed color-sorting mechanism provides a solution that benefits the designing of metasurface for miniature multi-band systems. Sorting ; Infrared ; Computer science ; Computer vision ; Optics ; Computer graphics (images) ; Physics ; Algorithm Metamaterials and Metasurfaces Applications ; Molecular Communication and Nanonetworks
Authors: Н. Д. Денисов | Andrey Orekhov | Johan Verbeeck
Source: BIO Web of Conferences (article, 2024-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Breaking barriers: Innovative methods for 4DSTEM diffraction data acquisition and processing in SEM Background incl. aimsElectron diffraction is a reliable tool to obtain information about the crystalline structure of nanoscale materials.With the recent emergence of more sensitive detector technology (Direct electron detectors e.g., Timepix and Medipix) the requirement for the dose applied to the sample in experiment drastically decreases. Diffraction ; Materials science ; Optics ; Physics Electron and X-Ray Spectroscopy Techniques ; Surface and Thin Film Phenomena ; X-ray Spectroscopy and Fluorescence Analysis
Authors: Li Zhang | Longchao Li | Xia Zhe | Min Tang | Xiaoyan Lei | Jing Zhang | Xianglong Duan
Source: Research Square (preprint, 2024-04-04)
Field: Chemistry — Spectroscopy

Combination of PI-RADS version 2.1 and amide proton transfer values for the detection of clinically significant prostate cancer Prostate cancer ; Pi ; Medicine ; Internal medicine ; Oncology ; Cancer detection ; Cancer ; Urology ; Chemistry ; Biochemistry Mass Spectrometry Techniques and Applications ; X-ray Spectroscopy and Fluorescence Analysis ; Sulfur Compounds in Biology
Authors: Olivia J Marcoux | Eric M. Roberts
Source: International Journal of Chemical Research and Development (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Chemical profiling of fruits using non-destructive techniques: Analysing the future of quality control in agriculture The quality control of fruits plays a crucial role in the agricultural sector, ensuring that only high-quality produce reaches consumers. Traditional methods of quality assessment often rely on destructive techniques, which not only degrade the fruit but also limit the efficiency of quality control processes. In response to these challenges, non-destructive techniques such as near-infrared (NIR) spectroscopy, hyperspectral imaging, and electronic noses have emerged as promising solutions. These technologies enable real-time, on-site analysis of fruits, allowing for the measurement of key chemical properties, including sugar content, acidity, and moisture levels, without causing any damage to the fruit. This research explores the application of these non-destructive methods for chemical profiling of fruits, emphasizing their role in enhancing the accuracy, speed, and efficiency of quality assessment in agriculture. NIR spectroscopy, for instance, has proven to be effective in determining various chemical attributes, such as ripeness and sweetness, while hyperspectral imaging offers detailed spatial and spectral data that aids in detecting internal and external defects. Additionally, electronic noses provide an innovative approach to assessing volatile compounds, which are key indicators of fruit freshness and spoilage. Despite the promising capabilities of these techniques, challenges remain in terms of cost, sensor calibration, and environmental factors that may impact the accuracy of results. This paper discusses these challenges, along with the potential for integrating these technologies into routine agricultural practices. By providing a comprehensive review of the current state of non-destructive methods in fruit quality control, this study highlights the future of agricultural quality assurance. Non-destructive techniques are set to transform the way fruits are evaluated, offering new opportunities for improving food safety, reducing waste, and increasing overall efficiency in the agricultural supply chain. Hyperspectral imaging ; Profiling (computer programming) ; Quality (philosophy) ; Precision agriculture ; Traceability ; Ripeness ; Agriculture Spectroscopy and Chemometric Analyses
Authors: Morten M. Smedskjær | Tao Du | Yuanzheng Yue
Source: VBN Forskningsportal (Aalborg Universitet) (article, 2024-05-22)
Field: Chemistry — Inorganic Chemistry

Structural descriptors for zeolitic imidazolate framework glasses Zeolitic imidazolate framework ; Imidazolate ; Materials science ; Chemistry ; Metal-organic framework ; Physical chemistry ; Inorganic chemistry ; Adsorption Pigment Synthesis and Properties ; Crystal Structures and Properties ; Zeolite Catalysis and Synthesis
Authors: Edoardo Zatterin | P. Ondrejkovič | Louis Bastogne | Céline Lichtensteiger | Ludovica Tovaglieri | D. A. Chaney | Alireza Sasani | Tobias U. Schülli | Alexeï Bosak | Steven Leake | Pavlo Zubko | Philippe Ghosez | J. Hlinka | Jean‐Marc Triscone | Marios Hadjimichael
Source: arXiv (Cornell University) (preprint, 2024-08-23)
Field: Materials Science — Materials Chemistry

Assessing the nature of nanoscale ferroelectric domain walls in lead titanate multilayers The observation of unexpected polarisation textures such as vortices, skyrmions and merons in various oxide heterostructures has challenged the widely accepted picture of ferroelectric domain walls as being Ising-like. Bloch components in the 180° domain walls of PbTiO3 have recently been reported in PbTiO3/SrTiO3 superlattices and linked to domain wall chirality. While this opens exciting perspectives, the ubiquitous nature of this Bloch component remains to be further explored. In this work, we present a comprehensive investigation of domain walls in PbTiO3/SrTiO3 superlattices, involving a combination of first- and second-principles calculations, phase-field simulations, diffuse scattering calculations, and synchrotron based diffuse x-ray scattering. Our theoretical calculations highlight that the previously predicted Bloch polarisation in the 180° domain walls in PbTiO3/SrTiO3 superlattices might be more sensitive to the boundary conditions than initially thought and is not always expected to appear. Employing diffuse scattering calculations for larger systems we develop a method to probe the complex structure of domain walls in these superlattices via diffuse x-ray scattering measurements. Through this approach, we investigate depolarization-driven ferroelectric polarization rotation at the domain walls. Our experimental findings, consistent with our theoretical predictions for realistic domain periods, do not reveal any signatures of a Bloch component in the centres of the 180° domain walls of PbTiO3/SrTiO3 superlattices, suggesting that the precise nature of domain walls in the ultrathin PbTiO3 layers is more intricate than previously thought and deserves further attention. Nanoscopic scale ; Lead titanate ; Ferroelectricity ; Materials science ; Lead (geology) ; Domain (mathematical analysis) ; Nanotechnology ; Titanate ; Optoelectronics ; Composite material ; Geology ; Mathematics ; Dielectric ; Ceramic Ferroelectric and Piezoelectric Materials ; Bone Tissue Engineering Materials ; Acoustic Wave Resonator Technologies
Authors: Geng‐Bo Wu | Jin Chen | Shao-Xin Huang | Ka Fai Chan | Chi Hou Chan
Source: Research Square (preprint, 2024-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A hybrid lens to realize electrical real-time super-resolution Imaging Abstract Real-time dynamic super-resolution focusing technology is crucial for various applications, particularly in super-resolution imaging. However, the diffraction limit significantly impedes the achievement of real-time dynamic super-resolution imaging. Prior studies within this domain, such as super-resolution fluorescence imaging and structural illumination microscopy, heavily rely on fluorescent labels and intricate algorithms. This article proposes a novel approach to achieving real-time dynamic super-resolution imaging at microwave frequency by integrating the Mikaelian lens derived from conformal transformation optics with the space-time-coding metasurface antenna. Real-time dynamic super-resolution focusing with a resolution ranging from 0.3λ to 0.4λ is demonstrated at the periphery of the Mikaelian lens. The proposed hybrid lens exhibits the capacity to discern features separated by about one-third of a wavelength with high precision. Our work offers a universal solution for achieving dynamic real-time super-resolution imaging electrically, which can be extended to terahertz waves, visible light, and other wave fields, such as acoustic and flexural waves Lens (geology) ; Resolution (logic) ; Superresolution ; Through-the-lens metering ; Computer science ; Computer vision ; Optics ; Artificial intelligence ; Physics ; Image (mathematics) Metamaterials and Metasurfaces Applications ; Advanced Optical Imaging Technologies ; Digital Holography and Microscopy
Authors: Oleksandr Sharko | Артем ЯНЕНКО
Source: СУЧАСНІ ТЕХНОЛОГІЇ В МАШИНОБУДУВАННІ ТА ТРАНСПОРТІ (article, 2024-05-20)
Field: Materials Science — Materials Chemistry

STRUCTURING OF THE MAIN DIRECTIONS OF RESEARCH REGARDING THE DETERMINATION OF THE REMAINING RESOURCE OF TRANSPORT STRUCTURES AND BUILDINGS An analysis of the current state of developments regarding the determination of the residual resource of transport structures and facilities, which are operated in the conditions of long-term practice, uncertainty and risk in the adoption of final conclusions, is given. It has been established that the strategy for the development of technical diagnostics requires the exclusion of dependence on the human factor and subjective observation of changes in the physical, mechanical and operational properties of controlled objects for intellectual operations of determining the remaining resource associated with the collection, processing and analysis of diagnostic information. Analysis of the use of methods of non-destructive testing and flaw detection to assess the residual resource of transport structures and ratios showed the limitations of these methods of determining defects in the early stages of their development, which precede the state of degradation of the material, optimization of processes and technologies to ensure timely diagnosis and forecasting of the technical condition of structures. The current state of developments regarding the determination of the residual resource of transport structures and structures operated under conditions of complex dynamic loads is considered. The structuring of the main directions of research was carried out and the gradation of the main used methods of residual resource assessment was proposed based on the results of numerical methods of fracture mechanics, based on the results of non-destructive testing and defectoscopy, using normative documents and standards of modeling and information support. The essence, methodology of dignity and shortcomings of the used methods are highlighted. Purpose, scope of application, prospects of their further use in transport technologies are determined. Keywords: diagnosis, calculation methods, mechanical properties, technical diagnosis, assessment methods. Structuring ; Resource (disambiguation) ; Residual ; Risk analysis (engineering) ; Computer science ; Systems engineering ; Engineering ; Business Material Properties and Failure Mechanisms ; Engineering Diagnostics and Reliability ; Railway Systems and Materials Science
Authors: Tsung-Han Lee | Corey Melnick | R. Adler | Xue Sun | Yongxin Yao | Nicola Lanatà | Gabriel Kotliar
Source: arXiv (Cornell University) (preprint, 2024-06-07)
Field: Chemistry — Inorganic Chemistry

Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials We present a charge self-consistent density functional theory combined with the ghost-rotationally-invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. This method is applied to SrVO$_3$ and NiO, representing prototypical correlated metals and charge-transfer insulators. For SrVO$_3$, we demonstrate that DFT+gRISB yields an accurate equilibrium volume and effective mass close to experimentally observed values. Regarding NiO, DFT+gRISB enables the simultaneous description of charge transfer and Mott-Hubbard bands, significantly enhancing the accuracy of the original DFT+RISB approach. Furthermore, the calculated equilibrium volume and spectral function reasonably agree with experimental observations. Invariant (physics) ; Charge (physics) ; Physics ; Mathematical physics ; Boson ; Density functional theory ; Quantum mechanics ; Quantum electrodynamics Inorganic Fluorides and Related Compounds ; Cold Atom Physics and Bose-Einstein Condensates ; Crystal Structures and Properties
Authors: A.I. Voronina | V.S. Skvortsov
Source: Biomedical Chemistry Research and Methods (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Prediction of Peptide Ion Distribution in Positive Electrospray Ionization We have investigated the possibility of predicting the distribution of ions of different charge during electrospray ionization of peptides in mass spectrometric experiments using neural networks. Three independent data sets obtained on the same equipment and deposited in ProteomeXchange (PXD032141, PXD051750, PXD019263) were used as training and test samples. A set of fractional values for 1+ to 5+ ions was calculated as predicted values for each of the newly identified peptides. Four different sets of peptide descriptions were used as independent variables, including both the spectrum of amino acid residues and the physicochemical properties of the amino acid residues. Sixty-four variants of neural networks were analyzed, varying the input description, number and type of layers, activation and loss functions. The coefficient of determination and a set of Euclidean, Sørensen, Chebyshev, and Cosine metrics were considered as measures of prediction quality. For the best selected variants, the error did not exceed 10% in 80% of the cases. This accuracy may be sufficient for a preliminary estimation of the probability of detecting a peptide ion of a given charge. Electrospray ionization ; Peptide ; Electrospray ; Ion ; Chemistry ; Mass spectrometry ; Chromatography ; Analytical Chemistry (journal) ; Materials science ; Biochemistry ; Organic chemistry Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Zachary Ryan | Oleksandr Kokhan
Source: Biophysical Journal (article, 2024-02-01)
Field: Chemistry — Spectroscopy

A 3D-printed modular liquid chromatography system Modular design ; Chromatography ; Chemistry ; 3d printed ; Computer science ; Engineering ; Biomedical engineering ; Programming language Analytical Chemistry and Chromatography ; Chromatography in Natural Products
Authors: Melih Gül | Roland Roth | Robert Evans
Source: arXiv (Cornell University) (preprint, 2024-09-03)
Field: Chemistry — Inorganic Chemistry

Using test particle sum rules to construct accurate functionals in classical Density Functional Theory Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E 102, 062137 (2020)] introduced a version of FMT containing two free parameters, to be fixed by additional physical constraints. Whereas Lutsko focused on the stability of crystalline phases, we introduce and employ two statistical mechanical sum rules pertinent for the fluid phase, that are not automatically satisfied by FMT. By minimizing the relative deviation between different routes to calculate the excess chemical potential and the isothermal compressibility we determine the two free parameters of the theory. Our results indicate that requiring consistency with these sum rules can improve the quality of predictions of FMT for properties of the hard-sphere fluid phase. We suggest that employing these (test particle) sum rules, which apply for any interparticle pair-potential, might provide a means of testing the performance and accuracy of general DFT approximations. Construct (python library) ; Test (biology) ; Particle (ecology) ; Statistical physics ; Density functional theory ; Mathematics ; Applied mathematics ; Theoretical physics ; Computer science ; Physics ; Geology ; Quantum mechanics ; Paleontology Zeolite Catalysis and Synthesis
Authors: Mathieu Marchivie | Philippe Guionneau | Guillaume Chastanet | Rangsiman Ketkaew | Yuthana Tantirungrotechai | Phimphaka Harding | David J. Harding
Source: SPIRE - Sciences Po Institutional REpository (article, 2024-07-02)
Field: Materials Science — Materials Chemistry

Exploiter la base de données CSD : vers l'utilisation du "machine learning" pour optimiser les propriétés de complexes à conversion de spin International audience Humanities ; Computer science ; Philosophy Machine Learning in Materials Science
Authors: Ruixuan Xu | Xin Xiong | Yingying Hou | Yilan Wu | Yuhua Wang
Source: Applied and Computational Engineering (article, 2024-02-06)
Field: Chemistry — Inorganic Chemistry

Study and methodology exploration of high-potassium glass and lead-barium glass classification patterns based on cluster analysis and decision tree This study aims to analyze the classification patterns of high-potassium glass and lead-barium glass. It involves preprocessing the data through cluster analysis and employing machine learning decision trees and K-means clustering models for in-depth analysis. In the clustering analysis model, we start by performing a cluster difference analysis on the feature attributes of high-potassium glass and lead-barium glass to obtain initial classification results. Subsequently, we use machine learning decision tree models to partition the data into training and testing sets to explore the classification patterns. Construct a K-means clustering model by iteratively determining the initial cluster centroids' positions using an algorithm and calculating the silhouette coefficient for different numbers of clusters.This process aids in determining the appropriate number of clusters and the initial cluster centroids' positions. The results indicate significant differences in various features between high-potassium glass and lead-barium glass, and the employment of decision trees and K-means models successfully classifies artifacts. In conclusion, this study provides a robust method for the classification of high-potassium glass and lead-barium glass, offering valuable insights for research and application in related fields. Cluster analysis ; Centroid ; Barium ; Decision tree ; Lead glass ; Pattern recognition (psychology) ; Cluster (spacecraft) ; Partition (number theory) ; k-means clustering ; Artificial intelligence ; Computer science ; Decision tree learning ; Data mining ; Materials science ; Mathematics Pigment Synthesis and Properties
Authors: Sergiy Yeremenko | Volodymyr Sydorenko | Igor Mishchenko | Iryna Mezentseva
Source: Trends in Ecological and Indoor Environmental Engineering (article, 2024-06-30)
Field: Materials Science — Materials Chemistry

Application of Cause-And-Effect Relationships on Support Strategic Decision-Making in Radioactive Waste Management in Ukraine Background: The accumulation and storage of large-scale radioactive waste (RAW) in Ukraine poses a serious threat to the environment. Approximately 2500 tons of nuclear fuel waste was generated during the operation of the RVPK-1000 reactors. About 2800 tons of RW are materials containing nuclear fuel, including reactor graphite, fuel dust, etc. Objectives: The study is aimed at finding the most rational processes for managing accumulated and newly generated radioactive waste. Methods: To resolve complex, poorly formalized problems, system analysis provides the best efficiency. In the current study, an attempt was made to apply exactly this method to the management of radioactive waste. Results: The problem of RW management is complex and requires consideration of numerous factors. The initial basis, should be a functional approach. That is, the representation of the entire system through functional subsystems – groups of objects on which they behave with RW, and the subsequent division of each of the functional subsystems into further subsystems according to the types of accumulated and generated RW (aggregate state, activity level, radionuclide composition, etc.), which in turn is divided into elements. Conclusions: Proposed conceptual model structures the RW management system with all the variety of objects - sources of RW generation, types of RW and types of activities with them in separate subsystems – stages of RW management from their generation to disposal, and thus allows to significantly reduce the number of directions necessary for safety regulations in adoption of solutions. Radioactive waste ; Spent nuclear fuel ; Variety (cybernetics) ; Waste management ; High-level waste ; Representation (politics) ; Environmental science ; Computer science ; Risk analysis (engineering) ; Engineering ; Business Graphite, nuclear technology, radiation studies ; Healthcare, Law, Governance, and Management Studies