Atomic Components Research Articles

The ALMA-CRISTAL Survey. Spatial extent of [CII] line emission in star-forming galaxies at z=4-6

We investigate the spatial extent and structure of the line emission in a sample of 34 galaxies at $z=4-6$ from the Resolved ISM in STar-forming galaxies with ALMA (CRISTAL) Survey. By modeling the distribution of the line emission in the interferometric visibility data directly, we derive the effective radius of line emission assuming an exponential profile. These measurements comprise not only isolated galaxies but also interacting systems that were identified thanks to the high spatial resolution of the data. The line radius ranges from 0.5 to 3.5 kpc with an average value of $ e CII kpc. We compare the sizes with the sizes of rest-frame ultraviolet (UV) and far-infrared (FIR) continua, which were measured from the HST F160W images and ALMA Band-7 continuum images, respectively. We confirm that the line emission is more spatially extended than the continuum emission, with average size ratios of $ e CII /R_ e UV and $ e CII /R_ e FIR although about half of the FIR-detected sample shows a comparable spatial extent between the line and the FIR continuum emission e CII e FIR $). The residual visibility data of the best-fit model do not show statistical evidence of flux excess, indicating that the line emission in star-forming galaxies can be characterized by an extended exponential disk profile. Overall, our results suggest that the spatial extent of line emission can primarily be explained by photodissociation regions associated with star formation activity, while the contribution from diffuse neutral medium (atomic gas) and the effects of past merger events may further expand the line distributions, causing their variations among our sample. Finally, we report the negative correlation between the surface density ($ CII $) and the Lyalpha equivalent width (EW$_ Ly alpha $), and a possible negative correlation between $R_ e CII /R_ e UV $ and $ EW Ly alpha $, which may be in line with the scenario that atomic gas component largely contributes to the extended line emission. Future three-dimensional analysis of Lyalpha and Halpha lines will shed light on the association of the extended line emission with atomic gas and outflows.

STL4IoT: a statechart template library for IoT system design

The engineering of IoT systems brings about various challenges due to the inherent complexities associated with such heterogeneous systems. In this paper, we propose a library of statechart templates, STL4IoT, for designing complex IoT systems. We have developed atomic statechart components modeling the heterogeneous aspects of IoT systems including sensors, actuators, physical entities, network, and controller. Base system units for smart systems have also been designed. A component for calculating power usage is available in the library. In addition, a smart hub template that controls interactions among multiple IoT systems and manages power consumption has also been proposed. The templates aim to facilitate the modeling and simulation of IoT systems. Our work is demonstrated with a smart home system consisting of a smart hub of lights, a smart microwave, a smart TV, and a smart fire alarm system. We have created a multi statechart with Itemis CREATE based on the proposed templates and components. A smart home simulator has been developed by generating controller code from the statechart and integrating it with a user interface.

JWST Observations of Young protoStars (JOYS)

Context. Due to the high visual extinction and lack of sensitive mid-infrared (MIR) telescopes, the origin and properties of outflows and jets from embedded Class 0 protostars are still poorly constrained. Aims. We aim to characterise the physical, kinematic, and dynamical properties of the HH 211 jet and outflow, one of the youngest protostellar flows. Methods. We used the James Webb Space Telescope (JWST) and its Mid-InfraRed Instrument (MIRI) in the 5–28 µm range to study the embedded HH 211 flow. We mapped a 0′.95 × 0′.22 region, covering the full extent of the blueshifted lobe, the central protostellar region, and a small portion of the redshifted lobe. We extracted spectra along the jet and outflow and constructed line and excitation maps of both atomic and molecular lines. Additional JWST NIRCam H2 narrow-band images (at 2.122 and 3.235 µm) provide a visualextinction map of the whole flow, and are used to deredden our data. Results. The jet-driving source is not detected even at the longest MIR wavelengths. The overall morphology of the flow consists of a highly collimated jet, which is mostly molecular (H2, HD) with an inner atomic ([Fe I], [Fe II], [S I], [Ni II]) structure. The jet shocks the ambient medium, producing several large bow shocks (BSs) that are rich in forbidden atomic ([Fe II], [S I], [Ni II], [Cl I], [Cl II], [Ar II], [Co II], [Ne II], [S III]) and molecular lines (H2, HD, CO, OH, H2O, CO2, HCO+), and is driving an H2 molecular outflow that is mostly traced by low- J, v = 0 transitions. Moreover, H2 0-0 S(1) uncollimated emission is also detected down to 2″-3″ (~650–1000 au) from the source, tracing a cold (T=200–400 K), less dense, and poorly collimated molecular wind. Two H2 components (warm, T =300–1000 K, and hot, T =1000–3500 K) are detected along the jet and outflow. The atomic jet ([Fe II] at 26 µm) is detected down to ~130 au from the source, whereas the lack of H2 emission (at 17 µm) close to the source is likely due to the large visual extinction (AV > 80 mag). Dust-continuum emission is detected at the terminal BSs and in the blue- and redshifted jet, and is likely attributable to dust lifted from the disc. Conclusions. The jet shows an onion-like structure, with layers of different size, velocity, temperature, and chemical composition. Moreover, moving from the inner jet to the outer BSs, different physical, kinematic, and excitation conditions for both molecular and atomic gas are observed. The mass-flux rate and momentum of the jet, as well as the momentum flux of the warm H2 component, are up to one order of magnitude higher than those inferred from the atomic jet component. Our findings indicate that the warm H2 red component is the main driver of the outflow, that is to say it is the most significant dynamical component of the jet, in contrast to jets from more evolved YSOs, where the atomic component is dominant.

Influence of Hydrogen Additive on Electrophysical Parameters and Emission Spectra of Tetrafluoromethane Plasma

The influence of the addition of hydrogen on the electrophysical parameters and emission spectra of tetrafluoromethane under conditions of a direct current glow discharge has been studied. It has been established that gas temperature changes nonlinearly with increasing proportion of hydrogen in the plasma-forming mixture. The emission spectra of tetrafluoromethane plasma with hydrogen were obtained and analyzed. It is shown that plasma radiation is represented by atomic and molecular components, and the dependences of the line radiation intensities on the external conditions of the discharge are determined by the excitation of emitting states during direct electron impacts.

Management of Plant Diseases with Green Synthesized Nanoparticles Using Plant Extracts

Nanotechnology is a rapidly advancing field that has effectively tackled various issues across multiple industries, including agriculture. Nanoparticles (NPs) can typically be synthesized using two different techniques: top-down approach and bottom-up approach. In top-down approach, NPs are generated by reducing the size of a larger material, resulting in agglomerates with nano sized particles. Bottom-up approach involves building nanoscale structures from atomic and molecular components. In agriculture, nanotechnology plays a role in the production of nanoscale fertilizers, pesticides, and herbicides. Nanoparticles are used in plant disease management as well. The green synthesis of nanoparticles is often referred to as biosynthesis. It uses a range of biological sources like microorganisms or their derivatives as well as plant extracts, instead of synthetic chemicals, with minimal impact on human health and the environment. Green-synthesized nanoparticles (GSNPs) are known for their ease of production and cost-effectiveness. They offer several advantages, including their ability to induce systemic resistance to diseases and exhibit fungicidal and bactericidal properties.

MoO3/HAp nanocomposites encapsulated in graphene oxide nanoparticle: Development of a novel ternary nanostructure and evaluation of its photocatalytic activity for the treatment of wastewater in environmental remediation

The growing problem of water contamination can be efficiently addressed using easily recoverable photocatalysts. Graphene Oxide (GO) is a well-studied photocatalyst for industrial effluent remediation, pharmaceutical degradation, and dye degradation. Its photophysical characteristics are morphology-dependent and show enhanced activity in MoO3/HAp nanocomposites. Hydrothermal synthesis of MoO3/HAp nanocomposites encapsulated in graphene formed a unique ternary nanostructure. XRD and XPS confirmed the crystalline phase and oxidation states, while FT-IR and EDAX validated atomic bonds and component dispersion. FE-SEM and HR-TEM showed a mesoporous surface and narrow size distribution. The visible-light-active MoO3/HAp/GO had a bandgap of 2.6 eV and low recombination rate. Photodegradation tests on antibiotics (Ciprofloxacin and Levofloxacin) and dyes (Congo Red and Methylene Blue) demonstrated high photocatalytic ability. Solar light achieved 98 % degradation for Ciprofloxacin, 88 % for Levofloxacin, 91 % for Congo Red, and 93 % for Methylene Blue. Post-photocatalytic analysis showed high catalyst reusability (13 % and 7 % reduction after 4 cycles for antibiotics; 13 % decrease after 5 cycles for dyes). Trapping experiments revealed that •OH and O2•- were key for antibiotic breakdown, while e− and h+ were crucial for dye degradation. This research highlights MoO3/HAp/GO's potential to eliminate persistent pollutants.

NANOPARTICLES UNVEILED: A COMPREHENSIVE REVIEW OF CLASSIFICATION, PROPERTIES, SYNTHESIS, AND APPLICATIONS

Nanoparticles, defined as particles with dimensions ranging from 1 to 100 nm, represent a groundbreaking domain of nanotechnology. NPs have immense importance across various scientific disciplines and industries. NPs can be classified into zero-dimensional (0D), one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) structures based on their dimensions. NPs are also classified into carbon, semiconductors, ceramics, polymers, and metal NPs based on their materials. NPs exhibit remarkable physicochemical properties, such as high surface area-to-volume ratios, exceptional thermal conductivity, and catalytic activity, making them crucial in fields such as materials science, medicine, and environmental engineering. Nanoparticles can be synthesized through both top-down approaches, where bulk materials are broken down into smaller particles, and bottom-up methods, involving the assembly of atomic or molecular components. Their applications are diverse and include drug delivery systems, advanced catalysts, nanoelectronics, and environmental remediation technologies, demonstrating their pivotal role in shaping our technological landscape.

Understanding mobile GUI: From pixel-words to screen-sentences

The ubiquity of mobile phones makes mobile GUI understanding an important task. Most previous works in this domain require human-created metadata of screens (e.g. View Hierarchy) during inference, which unfortunately is often not available or reliable enough for GUI understanding. Inspired by the impressive success of Transformers in NLP tasks, targeting for purely vision-based GUI understanding, we extend the concepts of Words/Sentence to Pixel-Words/Screen-Sentence, and propose a mobile GUI understanding architecture: Pixel-Words to Screen-Sentence (PW2SS). In analogy to the individual Words, we define the Pixel-Words as atomic visual components (text and graphic components), which are visually consistent and semantically clear across screenshots of a large variety of design styles. The Pixel-Words extracted from a screenshot are aggregated into Screen-Sentence with a Screen Transformer proposed to model their relations. Since the Pixel-Words are defined as atomic visual components, the ambiguity between their visual appearance and semantics is dramatically reduced. We are able to make use of metadata available in training data to auto-generate high-quality annotations for Pixel-Words. A dataset, RICO-PW, of screenshots with Pixel-Words annotations is built based on the public RICO dataset, which will be released to help to address the lack of high-quality training data in this area. We train a detector to extract Pixel-Words from screenshots on this dataset and achieve metadata-free GUI understanding during inference. We conduct experiments and show that Pixel-Words can be well extracted on RICO-PW and well generalized to a new dataset, P2S-UI, collected by ourselves. The effectiveness of PW2SS is further verified in the GUI understanding tasks including relation prediction, clickability prediction, screen retrieval, and app type classification.

How the Space-Time as A Field of Mass Reconciles Quantum and Classical Mechanics

The invariance of the speed of light in RFs in relative motion between them is a clear indication of the nature of space-time. Lorenz's transformation equations were obtained by analysing the propagation of a single ray of light in a single direction and therefore are valid only for that single case. A set of general transformation equations can be obtained by analysing the propagation of an omnidirectional flash of light emitted by a source in motion with respect to a stationary observer. According to these equations, motion generates a spatial component normal to the velocity v and to the coordinates (x, y, z) of the source’s RF, displacing it into an “imaginary” fourth dimension for a value v/c, thus reducing its "density" by a ratio. The density of a RF plays a major role in the perception of physical reality. In fact, two observers in motion between them, watching the same phenomenon, would measure different spaces and times, same velocities, but different acceleration and therefore different forces acting on the same object. The transformation equations show that motion modifies only the RF, i.e the space-time, of objects, but as we cannot separate them from their space, they too are modified by a component transverse to the motion, and their “density” is also reduced. If the object is an electric charge, the transverse component of its field is identified with the magnetic field, which induces attractive or repulsive (or nil) forces only on other charges in motion, depending on the angle between their velocities. The same happens for the motion of a mass, with the fundamental difference that a rotating mass, in addition to a gravito-magnetic field, produces a transverse field which lines of flux are parallel to the axis of rotation, and therefore it propagates indefinitely, without attenuation, inside a cylinder with the same diameter of the mass. This field has a critical importance if we assume that the space-time is a field of the mass, coinciding with its gravitational field. The space-time of the Earth-bound observer would be made by the sum of the gravitational fields of the surrounding atomic masses, plus that of the transverse fields generated by the motion of those same masses; the main part of it would be produced by a sort of “ether” formed by “quanta” of space-time generated by the rotation around themselves of the atomic components of the whole universe. This would imply that the space-time at the atomic level is extremely "denser" than that at macroscopic level, therefore the Earth-bound observer would measure forces interacting amongst the atomic masses extremely higher than those calculated with Newton’s law. He will then be forced to postulate the existence of a mysterious agent, the electric charge, capable of developing those forces. With this assumption, instead, the atomic world would be populated only by masses subject, at their level, to gravitational and gravito-magnetic forces. It will become similar to the macroscopic world.

Nonlinearity in the Medium for Electromagnetic Wave Propagation Induced by Quantum Mechanical Interaction of the Field With Finite-State Atoms

We consider the interaction between a classical time-varying electric field and the atomic electrical dipole moment operator of a finite state atom and calculate approximately the mixed state evolution of the atom with such an interaction Hamiltonian up to quadratic orders in the external classical electric field using Schrodinger’s equation for mixed state evolution. From this approximate expression for the state evolution, we evaluate the average atomic electric dipole moment as a linear-quadratic function of the electric field. Later on, we also take into account Brownian motion bath noise that couples to the atomic dynamics, so that the Schrodinger equation dynamics gets modified to the Lindblad dynamics of an open quantum system, i.e., the master equation. From the average atomic dipole moment, we obtain an expression for the average polarization field of atoms constituting the medium through which the classical electromagnetic wave propagates. This average polarization is a linear-quadratic causal functional of the electric field. The resulting Maxwell equations for wave propagation, taking into account this polarization current density, thus acquire a quadratic nonlinearity which can be used to explain higher harmonic frequencies at the output of an optical fiber when the input is excited by the electric field coming from a monochromatic laser. We are then also able to calculate the mean square fluctuations in the polarization field using the evolving atomic state, and hence the electric field propagating through the medium of atoms acquires quantum fluctuations which can be used to explain time-varying random shifts in the spectral lines. As mentioned above, we include in this article an extension of this problem to the case when there is white Gaussian noise corrupting the state evolution dynamics of the atom and also the case when there is a pairwise interaction between the spin dipoles of atoms at two different locations. In the former case, we derive an approximate formula for the polarization field as well as its temporal statistical correlations, and we show how this computation can be extended to the latter case too. When there is a pairwise interaction between the atomic spins, we use a version of the approximate quantum Boltzmann equation to calculate the first and second order marginals of the atomic states, which is then used to compute the average polarization as well as its spatio-temporal correlations. Temporal correlations using second marginals of the atomic states cannot be computed using classical probabilistic methods owing to Heisenberg uncertainty, so we propose a sequential measurement-based strategy involving computation of the joint probabilities of the atomic spin components at two different times by first measuring one component of the spin, allowing for state collapse, and then following it up with nonlinear time evolution from the collapsed two-particle state using the quantum Boltzmann equation, followed further by measurement of another component of the spin at the second time.

Effect of Hyperthermal Hybrid Gas Composition on the Interfacial Oxidation and Nitridation Mechanisms of Graphene Sheet.

Graphene is one of the most promising thermal protection materials for high-speed aircraft due to its lightweight and excellent thermophysical properties. At high Mach numbers, the extremely high postshock temperature would dissociate the surrounding air into a mixture of atomic and molecular components in a highly thermochemical nonequilibrium state, which greatly affects the subsequent thermal chemical reactions of the graphene interface. Through establishing a reactive gas-solid interface model, the reactive molecular dynamics method is employed in this study to reveal the influences of the thermochemical nonequilibrium gas mixture on the thermal oxidation and nitridation mechanisms of graphene sheet. The results show that three distinctive stages can be recognized during bombardment of various nonequilibrium gas components toward the graphene sheet: (i) collision and surface adsorption stage, (ii) gas-solid heterogeneous reaction stage, and (iii) gas phase homogeneous reaction stage. The surface catalysis effect is found to be dominant during the first two stages, which can influence the following ablation behavior of graphene significantly at high-temperature conditions. Moreover, surface catalysis, oxidation, nitridation, and ablation mechanisms between nonequilibrium gas and graphene interface are revealed, which is of high relevance for future interfacial design and application of graphene as a thermal protection material.

Oxygen adsorption on pristine MnBi and Ta-capped MnBi thin-films: Ab-initio study of structural and electronic properties, and magnetic anisotropy

We have studied the structural and electronic properties, as well as magnetic anisotropy in oxidized MnBi thin film with and without tantalum (Ta) atom as a capping layer. Spin-polarized density-functional theory calculations with the generalized gradient approximation (GGA) including U+J Hubbard correction, i.e., DFT+U+J have been employed. We found that the oxygen (O) atom binds more strongly to the MnBi surface when co-present with the Ta atom. We postulate that the strong binding prevents the O atoms from diffusing into the MnBi film layer. Thus, the Ta layer prevents surface oxidation by inducing strong binding of the O atoms to the Mn surface. Furthermore, in cases where molecular O2 is adsorbed on the Ta-capped MnBi, the O2 molecule fragments into two atomic components such that each of the O atoms relaxes to a different lattice sites on the MnBi film. Electronic structure analysis performed with this structure shows that the Ta atom on which one of the O atom is directly attached is weakly binded to the Mn. This makes it less feasible for the O atom to attach to MnBi surface. We conclude therefore, that two different mechanisms contrive to prevent MnBi surface oxidation. These are the strong binding of the O atom to the Mn which prevents the O diffusion into the MnBi film and the weak electronic bonding between the Ta and O which prevent the O atom from binding to the MnBi surface. Furthermore, we found that the presence of either Ta or O, or both, largely preserves the lattice structure of the MnBi film. With respect to the magnetic anisotropy energy (MAE), the presence of Ta capping layer restores the in-plane parallel magnetization of the pristine MnBi thin film after the latter’s oxidation. Where the direction of MAE is reversed from the in-plane to perpendicular, the perpendicular MAE is order of magnitude smaller than the in-plane MAE. This affirms the tendency of Ta capping layer to preserve either strongly or weakly, the direction of magnetization in oxidized MnBi. Our work provides the missing but highly crucial atomic level insights into an experimental study (M.Y. Sun et.al., Journal of Alloys and Compounds 672 (2016) 59-63) and has implications for the modeling of oxidation prevention via capping of magnetic thin film with external metallic atoms.

Nonclassicality in a dispersive atom–cavity field interaction in the presence of an external driving field

We investigate nonclassical properties of a state generated by the interaction of a three-level atom with a quantized cavity field and an external classical driving field. In this study, the fields being degenerate in frequency are highly detuned from the atom. The atom interacts with the quantized field in a dispersive manner. The experimental setup involves a three-level atom passing through a cavity and interacting dispersively with the cavity field mode. Simultaneously, the atom interacts with an external classical field that is in resonance with the cavity field. The three-level atom can enter the cavity in one of the bare states [Formula: see text], [Formula: see text] or [Formula: see text] or in a superposition of two of these states. In this paper, we consider superposition of [Formula: see text] and [Formula: see text]. In our analysis, we focus on the statistical properties of the cavity field after interacting with the atom. The state vector [Formula: see text] describes the entire atom–field system but we analyze the properties of the cavity field independently neglecting the atomic component of the system. For this the atom part is traced out from [Formula: see text] to acquire the cavity field state only, denoted by [Formula: see text]. We evaluate different nonclassical measures including photon number distribution, Mandel’s [Formula: see text] parameter, squeezing properties [Formula: see text] and [Formula: see text], Wigner distribution, [Formula: see text] function, second-order correlation function [Formula: see text], etc. for the obtained cavity field state.

The activating capture of N2 at the active site of Mo-nitrogenase.

Dinitrogen is inherently inert. This report describes detailed density functional calculations (with a 485+ atom model) of mechanistic steps by which the enzyme nitrogenase activates unreactive N2 at the intact active site FeMo-co, to form a key intermediate with bound HNNH. This mechanism does not bind N2 first and then add H atoms, but rather captures N2 ('N2-ready') that diffuses in through the substrate channel and enters a strategic gallery of H atom donors in the reaction zone, between Fe2 and Fe6. This occurs at the E4 stage of the complete mechanism. Exploration of possible reactions of N2 in this space leads to the conclusion that the first reaction step is transfer of H on Fe7 to one end of N2-ready, soon followed by Fe-N bond formation, and then a second H transfer from bridging S2BH to the other N. Two H-N bonds and one or two N-Fe bonds are formed, in some cases with a single transition state. The variable positions and orientations of N2-ready lead to various reaction trajectories and products. The favourable products resulting from this capture, judged by the criteria of reaction energies, reaction barriers, and mechanistic competence for further hydrogenation reactions in the nitrogenase cycle, have Fe2-NH-NH bonding. The trajectory of one N2 capture reaction is described in detail, and calculations that separate the H atom component and the 'heavy atom' components of the classical activation energy are described, in the context of possible H atom tunneling in the activation of N2-ready. I present arguments for the activation of N2 by the pathway of concerted hydrogenation and binding of N2-ready, alternative to the commonly assumed pathway of binding N2 first, with subsequent hydrogenation. The active site of nitrogenase is well primed for the thermodynamic and kinetic advantages of N2 capture.

Decoding exercise-induced atomic components and prognostic shifts in endometrial carcinoma through differentially expressed genes

Decoding exercise-induced atomic components and prognostic shifts in endometrial carcinoma through differentially expressed genes

VideoPro: A Visual Analytics Approach for Interactive Video Programming.

Constructing supervised machine learning models for real-world video analysis require substantial labeled data, which is costly to acquire due to scarce domain expertise and laborious manual inspection. While data programming shows promise in generating labeled data at scale with user-defined labeling functions, the high dimensional and complex temporal information in videos poses additional challenges for effectively composing and evaluating labeling functions. In this paper, we propose VideoPro, a visual analytics approach to support flexible and scalable video data programming for model steering with reduced human effort. We first extract human-understandable events from videos using computer vision techniques and treat them as atomic components of labeling functions. We further propose a two-stage template mining algorithm that characterizes the sequential patterns of these events to serve as labeling function templates for efficient data labeling. The visual interface of VideoPro facilitates multifaceted exploration, examination, and application of the labeling templates, allowing for effective programming of video data at scale. Moreover, users can monitor the impact of programming on model performance and make informed adjustments during the iterative programming process. We demonstrate the efficiency and effectiveness of our approach with two case studies and expert interviews.

Expanding PyProcar for new features, maintainability, and reliability

This paper presents a comprehensive update to PyProcar, a versatile Python package for analyzing and visualizing density functional theory (DFT) calculations in materials science. The latest version introduces a modularized codebase, a centralized example data repository, and a robust testing framework, offering a more reliable, maintainable, and scalable platform. Expanded support for various DFT codes broadens its applicability across research environments. Enhanced documentation and an example gallery make the package more accessible to new and experienced users. Incorporating advanced features such as band unfolding, noncollinear calculations, and derivative calculations of band energies enriches its analytic capabilities, providing deeper insights into electronic and structural properties. The package also incorporates PyPoscar, a specialized toolkit for manipulating POSCAR files, broadening its utility in computational materials science. These advancements solidify PyProcar's position as a comprehensive and highly adaptable tool, effectively serving the evolving needs of the materials science community. New version program summaryProgram title: PyProcarCPC Library link to program files:https://doi.org/10.17632/d4rrfy3dy4.2Developer's repository link:https://github.com/romerogroup/pyprocarLicensing provisions: GPLv3Programming language: PythonSupplementary material: Pyprocar-Supplementary InformationJournal reference of previous version: Comput. Phys. Commun. 251 (2020) 107080, https://doi.org/10.1016/j.cpc.2019.107080Does the new version supersede the previous version?: YesReasons for the new version: Changes in the directory structure, the addition of new features, enhancement of the manual and user documentation, and generation of interfaces with other electronic structure packages.Summary of revisions: These updates enhance its capabilities and ensure developers' and users' maintainability, reliability, and ease of use.Nature of problem: To automate, simplify, and serialize the analysis of band structure and Fermi surface, especially for high throughput calculations.Solution method: Implement a Python library able to handle, combine, parse, extract, plot, and even repair data from density functional calculations from diverse electronic structure packages. PyProcar uses color maps on the band structures or Fermi surfaces to give a simple representation of the relevant characteristics of the electronic structure.Additional comments including restrictions and unusual features: PyProcar can produce high-quality figures of band structures and Fermi surfaces (2D and 3D), projection of atomic orbitals, atoms, and/or spin components.

Adsorption and inactivation of pollutant molecules on the hexagonal Borophene/Al(111) superstructure

The Borophene deposited on Al(111) substrates presents a hexagonal lattice configuration – known as honeycomb –. Due to the outstanding surface reactivity of two-dimensional honeycomb materials, they have been considered promising candidates for gas sensor devices. In this work, we assess the feasibility of using borophene/Al(111) as a sensing device for pollutant molecules like nitrogen dioxide (NO2), nitric oxide (NO), carbon dioxide (CO2), carbon monoxide (CO), sulfur dioxide (SO2), and dimethyl sulfoxide (DMSO). Our results show that borophene/Al(111) is a good gas-trapping agent. It can also dissociate the toxic molecules into their atomic components, which are incorporated into the borophene structure. Almost all pollutant molecules were successfully inactivated, except CO2, which remained physically adsorbed on the sheet. Electrostatic potential maps help examine the surface evolution along the adsorption and inactivation process. Our results indicate that the borophene/Al(111) superstructure is suitable for environmental remediation.

Science Opportunities for IMAP-Lo Observations of Interstellar Neutral Helium, Neon, and Oxygen during a Maximum of Solar Activity

Direct-sampling observations of interstellar neutral (ISN) species and their secondary populations give information about the physical state of the local interstellar medium and processes occurring in the outer heliosheath. Such observations are performed from Earth’s orbit by the IBEX-Lo experiment on board the Interstellar Boundary Explorer (IBEX) mission. IBEX ISN viewing is restricted to directions close to perpendicular to the Earth–Sun line, which limits the observations of interstellar species to several months during the year. A greatly improved data set will be possible for the upcoming Interstellar Mapping and Acceleration Probe (IMAP) mission due to a novel concept of putting the IMAP ISN detector, IMAP-Lo, on a pivot platform that varies the angle of observation relative to the Sun–Earth line and the detector boresight. Here, we suggest a 2 yr scenario for varying the viewing angle in such a way that all the necessary atom components can be observed sufficiently well to achieve the science goals of the nominal IMAP mission. This scenario facilitates, among others, removal of the correlation of the inflow parameters of interstellar gas, unambiguous analysis of the primary and secondary populations of interstellar helium (He), neon (Ne), and oxygen (O), and determination of the ionization rates of He and Ne free of possible calibration bias. The scheme is operationally simple, provides good counting statistics, and synergizes observations of interstellar species and heliospheric energetic neutral atoms.

DIY Your EasyNAS for Vision: Convolution Operation Merging, Map Channel Reducing, and Search Space to Supernet Conversion Tooling.

Despite its popularity as a one-shot Neural Architecture Search (NAS) approach, the applicability of differentiable architecture search (DARTS) on complex vision tasks is still limited by the high computation and memory costs incurred by the over-parameterized supernet. We propose a new architecture search method called EasyNAS, whose memory and computational efficiency is achieved via our devised operator merging technique which shares and merges the weights of candidate convolution operations into a single convolution, and a dynamic channel refinement strategy. We also introduce a configurable search space-to-supernet conversion tool, leveraging the concept of atomic search components, to enable its application from classification to more complex vision tasks: detection and semantic segmentation. In classification, EasyNAS achieves state-of-the-art performance on the NAS-Bench-201 benchmark, attaining an impressive 76.2% accuracy on ImageNet. For detection, it achieves a mean average precision (mAP) of 40.1 with 120 frames per second (FPS) on MS-COCO test-dev. Additionally, we transfer the discovered architecture to the rotation detection task, where EasyNAS achieves a remarkable 77.05 mAP 50 on the DOTA-v1.0 test set, using only 21.1 M parameters. In semantic segmentation, it achieves a competitive mean intersection over union (mIoU) of 72.6% at 173 FPS on Cityscape, after searching for only 0.7 GPU-day.