jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jiyong Cheon | Joowang Son | Sung-Bin Lim | Jeong, Yundon | Park, Jung-Hoon | Robert J. Mitchell | Jaeup U. Kim | Joonwoo Jeong
Source: arXiv (Cornell University) (preprint, 2024-02-07)
Field: Materials Science — Materials Chemistry

Motile bacteria crossing liquid-liquid interfaces Real-life bacteria often swim in complex fluids, but our understanding of the interactions between bacteria and complex surroundings is still evolving. In this work, rod-like \textit{Bacillus subtilis} swims in a quasi-2D environment with aqueous liquid-liquid interfaces, i.e., the isotropic-nematic coexistence phase of an aqueous chromonic liquid crystal. Focusing on the bacteria motion near and at the liquid-liquid interfaces, we collect and quantify bacterial trajectories ranging across the isotropic to the nematic phase. Despite its small magnitude, the interfacial tension of the order of 10 $\mathrm{μN/m}$ at the isotropic-nematic interface justifies our observations that bacteria swimming more perpendicular to the interface have a higher probability of crossing the interface. Our force-balance model, considering the interfacial tension, further predicts how the length and speed of the bacteria affect their crossing behaviors. We also find, as soon as the bacteria cross the interface and enter the nematic phase, they wiggle less, but faster, and that this occurs as the flagellar bundles aggregate within the nematic phase. Liquid liquid ; Bacteria ; Liquid culture ; Chemistry ; Biophysics ; Materials science ; Chromatography ; Biology ; Genetics Pickering emulsions and particle stabilization ; Minerals Flotation and Separation Techniques
Authors: Luocheng Zhang | Xinxin Jiao | Jie Xiang | Sasa Zhao | Jingyi Wang | Junsong Xiao | Hua Wu
Source: Journal of Oleo Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Predicting the Pro-Inflammatory Effects of Oxidized Methyl Oleate Based on the Volatile Compounds The negative impact of lipid peroxidation on health is intimately tied to its oxidation products. In this study, methyl oleate was oxidized at 180℃ for 0, 2, 4, 8 and 12 h respectively. The free radicals and volatile components generated during the oxidation process were determined using electron spin resonance and headspace solid-phase microextraction (HS-SPME)-GC-MS. The pro-inflammatory effects of oxidized methyl oleate were evaluated in RAW264.7 cells. Then partial least-squares regression (PLSR) models were established for predicting the 3 pro-inflammatory genes expression based on the volatile components. The results revealed that the alkoxy radical content increased rapidly during oxidation from 4 h to 8 h, and the rate of oxidation of methyl oleate dropped after 8 h. A total of 27 volatile oxidation compounds were detected by HS-SPME-GC-MS. The content of most compounds, including aldehydes, esters, and acids, exhibited a pattern of initial increase and then decrease as the oxidation time increased. Similarly, the proinflammatory effects of oxidized methyl oleate peaked after 8 h of oxidation. The PLSR quantitative prediction models showed that the coefficient of determination (R<sup>2</sup><sub>P</sub>) between the predicted and measured values of the 3 inflammatory gene expressions were 0.915, 0.946 and 0.951 respectively. The established PLSR model predicts the pro-inflammatory effects of oxidized methyl oleate well and provides a theoretical foundation for quick evaluation of the pro-inflammatory effects of oxidized lipids. Chemistry ; Partial least squares regression ; Proinflammatory cytokine ; Radical ; Solid-phase microextraction ; Lipid peroxidation ; Substituent ; Lipid oxidation ; Organic chemistry ; Chromatography ; Medicinal chemistry ; Gas chromatography–mass spectrometry ; Antioxidant ; Inflammation ; Mass spectrometry ; Internal medicine Free Radicals and Antioxidants ; Antioxidant Activity and Oxidative Stress ; Advanced Chemical Sensor Technologies
Authors: Alexander Scheinker
Source: Research Square (preprint, 2024-09-06)
Field: Materials Science — Materials Chemistry

cDVAE: Multimodal Generative Conditional Diffusion Guided by Variational Autoencoder Latent Embedding for Virtual 6D Phase Space Diagnostics Autoencoder ; Embedding ; Generative grammar ; Space (punctuation) ; Computer science ; Artificial intelligence ; Pattern recognition (psychology) ; Statistical physics ; Physics ; Artificial neural network Nuclear Materials and Properties
Authors: Tomás Darío Marín Velásquez
Source: FIGEMPA Investigación y Desarrollo (article, 2024-07-19)
Field: Materials Science — Materials Chemistry

Tendencia corrosiva por CO2 del gas natural basada en su composición mediante Redes Neuronales Artificiales La corrosión es un problema recurrente en la industria del gas natural, debido a la presencia de gases corrosivos como el CO2 y el H2S que en presencia de agua pueden atacar el acero y producir daños y fugas que generen accidentes y contaminación, es por ello que la predicción de la tendencia del gas natural hacia la corrosión es fundamental para desarrollar estrategias de inhibición y mitigación de este proceso. El objetivo del estudio fue desarrollar una Red Neuronal Artificial (RNA) entrenada con datos de composición de muestras de gas natural para predecir la tendencia corrosiva, como método alternativo que pueda ser utilizado como una herramienta predictiva eficiente. La RNA se entrenó con una muestra de 46 gases naturales y 11 componentes por cada una, además de la presión y la temperatura como condiciones operacionales, lo que representa un total de 598 datos de entrenamiento de la RNA, además se utilizaron 8 muestras adicionales para la validación externa del modelo. La RNA que desarrolló fue dentro de los principios de la estadística Bayesiana, con una arquitectura de Perceptrón Multicapa. Se obtuvo que la RNA es capaz de clasificar correctamente el 95,65% de la tendencia corrosiva de las muestras, siendo aquellas con tendencia no corrosiva las que presentaron el menor porcentaje de predicción (75%). La predicción de las muestras externas siguió la tendencia esperada, con menor capacidad para clasificar a las no corrosivas, y las muestras con posible corrosión y corrosivas fueron predichas en 80%. Se concluye que la RNA es una herramienta eficiente para la predicción de la tendencia corrosiva del gas natural en presencia de CO2 y su efectividad depende de que se utilicen muestras con todos los componentes necesarios para entrenar la misma, además puede ser mejorada al introducir otros parámetros como la cantidad de agua presente. Humanities ; Computer science ; Philosophy Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Siwei Wang | Huang, Jia-Liang | Hsu, Liang-Yan
Source: arXiv (Cornell University) (preprint, 2024-08-26)
Field: Chemistry — Physical and Theoretical Chemistry

Theory of Molecular Emission Power Spectra. III. Non-Hermitian Interactions in Multichromophoric Systems Coupled with Polaritons Based on our previous study [S. Wang $\textit{et al}$. J. Chem. Phys. $\textbf{153}$, 184102 (2020)], we generalize the theory of molecular emission power spectra (EPS) from one molecule to multichromophoric systems in the framework of macroscopic quantum electrodynamics. This generalized theory is applicable to ensembles of molecules, providing a comprehensive description of the molecular spontaneous emission spectrum in arbitrary inhomogeneous, dispersive, and absorbing media. In the far-field region, the analytical formula of EPS can be expressed as the product of a lineshape function (LF) and an electromagnetic environment factor (EEF). To demonstrate the polaritonic effect on multichromophoric systems, we simulate the LF and EEF for one to three molecules weakly coupled to surface plasmon polaritons above a silver surface. Our analytical expressions show that the peak broadening originates from not only the spontaneous emission rates but also the imaginary part of resonant dipole-dipole interactions (non-Hermitian interactions), which is associated with the superradiance of molecular aggregates, indicating that the superradiance rate can be controlled through an intermolecular distance and the design of dielectric environments. This study presents an alternative approach to directly analyze the hybrid-state dynamics of multichromophoric systems coupled with polaritons. Polariton ; Spectral line ; Physics ; Power (physics) ; Emission spectrum ; Molecular physics ; Quantum mechanics ; Optics Photochemistry and Electron Transfer Studies ; Molecular Junctions and Nanostructures ; Thermal Radiation and Cooling Technologies
Authors: Eva Y. Andrei | Xinyuan Lai | Angela Coe | Guohong Li | J. H. Pixley | Kenji Watanabe | Takashi Taniguchi
Source: Research Square (preprint, 2024-09-09)
Field: Chemistry — Organic Chemistry

Moiré Periodic and Quasiperiodic Crystals in Heterostructures of Twisted Bilayer Graphene and Hexagonal Boron Nitride Quasiperiodic function ; Hexagonal boron nitride ; Boron nitride ; Graphene ; Materials science ; Heterojunction ; Moiré pattern ; Bilayer graphene ; Hexagonal crystal system ; Boron ; Bilayer ; Condensed matter physics ; Nanotechnology ; Crystallography ; Optoelectronics ; Chemistry ; Optics ; Physics Fullerene Chemistry and Applications ; Quasicrystal Structures and Properties ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Agnieszka Bąk | Janusz Mikuła | Michał Łach
Source: Research Square (preprint, 2024-01-25)
Field: Materials Science — Materials Chemistry

Basic research on multilayer composites based on fly ash and natural fibers Abstract New restrictions on carbon dioxide emissions and electricity consumption are currently being introduced around the world. In many countries, innovative solutions are being used to reduce CO 2 emissions and reduce material and energy consumption. The present work is related to the study of innovative binders based on geopolymers reinforced with composite bars and containing natural fibers for the production of layered building envelopes. The paper will present preliminary results of research on composites based on fly ash and natural materials of plant origin. The natural materials used to produce the samples are completely biodegradable. A 10-mol solution of sodium hydroxide with an aqueous solution of sodium silicate was used for the alkaline activation of geopolymers. The publication presents the results of physicochemical tests of base materials and natural materials, studies of thermal properties of fibers, mats, felts, and wools, morphology of fiber structure and texture, as well as physical and thermal properties of finished multilayer partitions. The results indicate the great potential of these materials in prefabrication and structural insulation applications. The work may have future applications in energy-efficient and low-carbon construction. Fly ash ; Composite material ; Natural (archaeology) ; Materials science ; On the fly ; Computer science ; Geology Structural mechanics and materials ; Innovations in Concrete and Construction Materials ; Construction Management and Sustainability
Authors: Konstantin Beier | Thomas‐Martin Dutschmann | Till Beuerle | Marcus Lubienski | Knut Baumann
Source: Journal of Chemometrics (article, 2024-12-11)
Field: Chemistry — Analytical Chemistry

Classification of Horsetails Using Predictive Modelling on NIR Spectra ABSTRACT Common horsetail ( Equisetum arvense L. , syn.: field horsetail) holds a long tradition in the supportive treatment of numerous diseases. A frequently observed problem is the risk of confusing Equisetum arvense plants with another closely related species Equisetum palustre (syn.: marsh horsetail) due to its morphological similarities. The distinction between the two species during collection/harvest is further complicated by the fact that both species share similar habitats. This, however, is of particular importance because E. palustre contains toxic alkaloids (palustrine and palustridiene) while this is not the case for E. arvense used for medicinal purposes (Equiseti herba). The aim of this study was the classification of horsetails using near infrared spectroscopy (NIR). Therefore, over 370 E. arvense and E. palustre samples originating from all over Germany, consisting of 2 years of harvest, were analysed using two different devices from different manufacturers: (a) a miniature (portable) NIR device and (b) a benchtop NIR device. Initial unsupervised machine learning techniques (PCA and t‐SNE) provided insightful visualizations for the distribution of both species within the data space. After applying variable screening to the spectral data, a variety of supervised machine learning models based on different algorithms were trained to predict the species from an individual spectrum. In a repeated cross‐validation (CV) approach, it could be shown that the spectra from both spectrometers are sufficient to achieve classification accuracies around 90%. Additionally, the data allowed for discriminating between harvesting seasons as well. The success of the complete workflow is further emphasized by assessing its reliability through posterior probabilities, which were high for the predicted class labels, implying a satisfying model certainty. Chemometrics ; Pattern recognition (psychology) ; Computer science ; Artificial intelligence ; Chromatography ; Biological system ; Chemistry ; Machine learning Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Digital Imaging for Blood Diseases
Authors: Kübra Gençdağ Şensoy | A. Ersin Karagözler
Source: Journal of the Turkish Chemical Society Section A Chemistry (article, 2024-08-03)
Field: Chemistry — Electrochemistry

Elucidation of Cu-AMT Structure by Voltammetric Method The long-term anthropogenic release of metals has increased their distribution and concentration in ecosystems, leading to sustained interest in their behavior and impact. Metals are not biodegradable and are converted from one chemical state to another. Even in low concentrations, heavy metals carry high danger. Therefore, the need for continuous control of trace metals in the environment is increasing. In this technique, the metal to be analyzed is deposited on the electrode surface in the form of metal complexes, and determinations are made using the peak currents obtained by potential scanning in the cathodic or anodic direction. The sensitivity and selectivity of the assay are increased by the choice of the ligand used as the complexing agent. In the study carried out to elucidate the structure of the complex formed by Cu(II) with 5-amino-1,3,4-thiadiazole-2-thiol (AMT), it was estimated that the complex structure could probably be in the ratio of 1:1. In addition, studies have been carried out to determine the stability of the complexes to be formed in various environments since the stability of the complex is related to the species in the solution comprising the medium, its concentration and the pH of the solution. Chemistry ; Metal ; Ligand (biochemistry) ; Cathodic protection ; Chelation ; Thiol ; Inorganic chemistry ; Anode ; Electrochemistry ; Electrode ; Organic chemistry ; Physical chemistry Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Advanced Chemical Sensor Technologies
Authors: Rabie Salhi | A. Mekhaldi | M. Teguar | Omar Kherif
Source: ENP Engineering Science Journal (article, 2024-07-13)
Field: Materials Science — Materials Chemistry

Quantifying Electric Charge on Cap-Pin Glass Insulator: Investigating the Impact of Pollution through Simulation and Experimental Approaches The objective of this paper is to investigate the behavior of electric charges on cap-pin glass insulator under 50 Hz AC voltage. The study is conducted using COMSOL Multiphysics to understand the charge location, polarity, and parameters affecting their behavior. A 2D axisymmetric insulator design is used to visualize the overall charges on the insulating system (space charge) and along the insulating surface (surface charge density) under uniform and non-uniform pollution conditions. The research shows that the total charge accumulates over the surface area of the glass material. To quantify the amount of this charge, a simulation method based on using the surface integral of the electric displacement field over this area is introduced, which is supported by experimental tests. Comparing both simulation and experimental results provides insights into the simulation reliability and the parameters affinity used to those of the real model. Moreover, the simulation helps to identify the critical area where a high amount of charges is accumulated. The findings of this study are presented and examined. Multiphysics ; Insulator (electricity) ; Electric field ; Space charge ; Materials science ; Surface charge ; Charge density ; Voltage ; Mechanics ; Charge (physics) ; Rotational symmetry ; Electric charge ; Finite element method ; Electrical engineering ; Optoelectronics ; Physics ; Engineering ; Thermodynamics High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Aerosol Filtration and Electrostatic Precipitation
Authors: Ujjval Bansal | Amit L. Sharma | Barbara Pütz | Christoph Kirchlechner | Su-Bin Lee
Source: arXiv (Cornell University) (preprint, 2024-10-22)
Field: Materials Science — Surfaces, Coatings and Films

Data-efficient 4D-STEM in SEM: Beyond 2D Materials to Metallic Materials Four-dimensional scanning transmission electron microscopy (4D-STEM) is a powerful tool that allows for the simultaneous acquisition of spatial and diffraction information, driven by recent advancements in direct electron detector technology. Although 4D-STEM has been predominantly developed for and used in conventional TEM and STEM, efforts are being made to implement the technique in scanning electron microscopy (SEM). In this paper, we push the boundaries of 4D-STEM in SEM and extend its capabilities in three key aspects: (1) faster acquisition rate with reduced data size, (2) higher angular resolution, and (3) application to various materials including conventional alloys and focused ion beam (FIB) lamella. Specifically, operating the MiniPIX Timepix3 detector in the event-driven mode significantly improves the acquisition rate by a factor of a few tenths compared to conventional frame-based mode, thereby opening up possibilities for integrating 4D-STEM into various in situ SEM testing. Furthermore, with a novel stage-detector geometry, a camera length of 160 mm is achieved which improves the angular resolution amplifying its utility, for example, magnetic or electric field imaging. Lastly, we successfully imaged a nanostructured platinum-copper thin film with a grain size of 16 nm and a thickness of 20 nm, and identified annealing twins in FIB-prepared polycrystalline copper using virtual darkfield imaging and orientation mapping. This work demonstrates the potential of synergetic combination of 4D-STEM with in situ experiments, and broadening its applications across a wide range of materials. Materials science ; Metal ; Nanotechnology ; Composite material ; Metallurgy Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications
Authors: Michel Aguilera | Sergio Pino-Alarcón | Francisco J. Peña | Eugenio E. Vogel | Natalia Cortés | P. Vargas
Source: Entropy (article, 2024-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetocaloric Effect for a Q-Clock-Type System In this work, we study the magnetocaloric effect (MCE) in a working substance corresponding to a square lattice of spins with <i>Q</i> possible orientations, known as the "<i>Q</i>-state clock model". When the <i>Q</i>-state clock model has Q≥5 possible configurations, it presents the famous Berezinskii-Kosterlitz-Thouless (BKT) phase associated with vortex states. We calculate the thermodynamic quantities using Monte Carlo simulations for even <i>Q</i> numbers, ranging from Q=2 to Q=8 spin orientations per site in a lattice. We use lattices of different sizes with N=L×L=82,162,322,642,and1282 sites, considering free boundary conditions and an external magnetic field varying between B=0 and B=1.0 in natural units of the system. By obtaining the entropy, it is possible to quantify the MCE through an isothermal process in which the external magnetic field on the spin system is varied. In particular, we find the values of <i>Q</i> that maximize the MCE depending on the lattice size and the magnetic phase transitions linked with the process. Given the broader relevance of the <i>Q</i>-state clock model in areas such as percolation theory, neural networks, and biological systems, where multi-state interactions are essential, our study provides a robust framework in applied quantum mechanics, statistical physics, and related fields. Physics ; Magnetic refrigeration ; Square lattice ; Spins ; Statistical physics ; Lattice (music) ; Magnetic field ; Periodic boundary conditions ; Monte Carlo method ; Condensed matter physics ; Quantum mechanics ; Boundary value problem ; Ising model ; Magnetization ; Mathematics ; Statistics Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Physics of Superconductivity and Magnetism
Authors: Mohd Rodhi Sahid | Muhammad Ali Ramdhani | Gumgum Darmawan
Source: Acadlore Transactions on Applied Mathematics and Statistics (article, 2024-12-31)
Field: Chemistry — Analytical Chemistry

A Hybrid Simple Moving Average and XGBoost Approach for Enhanced Wheat Commodity Price Forecasting Commodity ; Simple (philosophy) ; Econometrics ; Economics ; Finance Spectroscopy and Chemometric Analyses
Authors: Anika J. Friedman | Wei-Tse Hsu | Michael R. Shirts
Source: arXiv (Cornell University) (preprint, 2024-08-20)
Field: Chemistry — Spectroscopy

Multiple Topology Replica Exchange of Expanded Ensembles (MT-REXEE) for Multidimensional Alchemical Calculations Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To address this, we have developed a novel method termed Multi-Topology Replica Exchange of Expanded Ensembles (MT-REXEE). This method enables parallel expanded ensemble calculations, facilitating iterative relative free energy computations while allowing conformational exchange between parallel transformations. These iterative transformations are adaptable to any set of systems with a common backbone or central substructure. We demonstrate that the MT-REXEE method maintains thermodynamic cycle closure to the same extent as standard expanded ensemble for both solvation free energy and relative binding free energy. The transformations tested involve simple systems that incorporate diverse heavy atoms and multi-site perturbations of a small molecule core resembling multi-site $λ$ dynamics, without necessitating modifications to the MD code, which in our initial implementation is GROMACS. We outline a systematic approach for topology set-up and provide instructions on how to perform inter-replicate coordinate modifications. This work shows that MT-REEXE can be used to perform accurate and reproducible free energy estimates and prompts expansion to more complex test systems and other molecular dynamics simulation infrastructures. Replica ; Topology (electrical circuits) ; Alchemy ; Computer science ; Statistical physics ; Physics ; Mathematics ; Combinatorics ; Geography ; Art Analytical Chemistry and Chromatography