Distribution Of Atoms Research Articles

Ratchet loading and multi-ensemble operation in an optical lattice clock

We demonstrate programmable control over the spatial distribution of ultra-cold atoms confined in an optical lattice. The control is facilitated through a combination of spatial manipulation of the magneto-optical trap and atomic population shelving to a metastable state. We first employ the technique to load an extended (5 mm) atomic sample with uniform density in an optical lattice clock (OLC), reducing atomic interactions and realizing remarkable frequency homogeneity across the atomic cloud. We also prepare multiple spatially separated atomic ensembles, and realize multi-ensemble clock operation within the standard one-dimensional (1D) OLC architecture. Leveraging this technique, we prepare two oppositely spin-polarized ensembles that are independently addressable, offering a platform for implementing spectroscopic protocols for enhanced tracking of local oscillator phase. Finally, we demonstrate a relative fractional frequency instability at one second of 2.4(1)×10−17 between two ensembles, useful for characterization of intra-lattice differential systematics.

Coexistence of Large In-Plane and Out-of-Plane Piezoelectric Response in Group III–VI XMAY2 (X = I; M = Ti, Zr; A = Al, Ga; Y = S, Se) Monolayers

Flexible materials with both in-plane and out-of-plane piezoelectric coefficients are needed in the development of advanced nanoelectromechanical systems. However, the challenge is to find flexible materials with the coexistence of in-plane and -out-of-plane piezoelectric responses, which hinders the progress of high-performance piezoelectric sensor development. In this paper, we propose the flexible XMAY2 (X = I; M = Ti, Zr; A = Al, Ga; Y = S, Se) monolayers, which belong to the group III-VI XMAY2 family, which showcase notable in-plane and out-of-plane piezoelectric coefficients. The in-plane (d11) and out-of-plane (d31) piezoelectric coefficients of the XMAY2 monolayers vary from 5.20 to 7.04 pm/V and from −0.23 to 0.48 pm/V, respectively. The large in-plane and out-plane piezoelectric responses coexist (d11 = 7.04 pm/V; d31 = 0.48 pm/V) in the IZrGaS2 monolayer, which is larger than other materials in the XMAY2 family, such as SMoSiN2 (d11 = 2.51; d31 = 0.28 pm/V). In addition, the mechanical and transport properties of XMAY2 demonstrate its impressive flexibility characteristics as well as its efficient electrical conductivity. Due to inversion symmetry breaking in both atomic structure and charge distribution of XMAY2 monolayers, the group III-VI XMAY2 family exhibits a potentially rich scope of applications in the field of piezoelectricity.

Gamma‐ray‐induced modification of poly(ethylene terephthalate) and polypropylene solid materials with halogen‐containing olefins for X‐ray CT image contrast enhancement

AbstractIt is known that X‐ray CT of organic polymer materials usually provides low‐contrast images because of the low X‐ray absorption of these materials. In this paper, we describe a new method to enhance the contrast of X‐ray CT images of organic polymer materials. We demonstrate that gamma‐ray irradiation of poly (ethylene terephthalate) (PET) fibers in dichloromethane containing 2‐bromoethyl methacrylate, 2‐chloroethyl methacrylate, or 4‐bromostyrene results in the grafting of halogen‐containing oligomeric chains onto the PET fibers. Focused ion beam scanning electron microscopy (FIB‐SEM) and time‐of‐flight secondary ion mass spectrometry (TOF‐SIMS) analyses revealed a homogeneous distribution of bromine atoms within the 2‐bromoethyl methacrylate‐modified PET fibers, not only on the surface. This uniform incorporation translated to a significant improvement in X‐ray CT image contrast compared with pristine fibers. Similar treatment of polypropylene pellets also enhanced the contrast of their X‐ray CT images. This is a new simple and effective method to enhance the X‐ray CT image contrast and potentially applicable to various polymer materials including polymer composites and porous polymer materials, readily allowing the observation of their 3D microstructures finely.

Effect of Annealing Temperature on Microstructure and Magnetocaloric Properties of Gd-Based Metallic Microfibers

In this paper, vacuum annealing has been adopted to introduce atomic cluster micro-regions inside Gd-based metallic microfibers to further explore the effect of the structural changes on the magnetocaloric properties and the mechanism which is systematically expressed. The experimental results indicate that the as-prepared Gd-based metallic microfibers have favorable amorphous formation ability and thermal stability. After annealing @ 380 °C, the maximum magnetic entropy change −ΔSmmax, refrigerating capacity (RC), and relative cooling power (RCP) values of the Gd-based metallic microfibers are 7.20 J/kg·K, 459.4 J/kg, and 588.7 J/kg, respectively. Combined with the transmission electron microscopy analysis results, the internal organizational order of the annealed microfibers is significantly altered, and the atomic clusters formed in localized regions, which reduce the magnetocrystalline anisotropy of the microfibers. While under the uni-action of an external magnetic field, the magnetic moment rotation state and magnetic domain structure distribution of the micro-region atoms will be changed obviously, thereby changing the general magnetic properties and magnetocaloric properties of the metallic microfibers. The above research results can promote the engineering application of Gd-based metallic microfibers in the field of magnetic refrigeration.

The surface defect of Fe2Ge (001) induces a synergistic spin effect and regulates the surface magnetism

The defect structure leads to the fracture and recombination of chemical bonds, lattice distortion, electron localization, etc., which has a significant improvement on the physical properties of materials, and give them new functions. The unique structure of Fe2Ge forms the surface structure of Ge end face and Fe end face in the direction of (001), but the surface is easy to form defect structure, and affecting its properties. It is found that the spin direction of Ge atom is opposite to the spin direction of Fe atom in perfect Fe2Ge (001) surface structure. When there is VGe defect, the magnetic moments of the perfect Fe2Ge (001) surface and Fe atoms are enhanced. When there are VFe, VFe-Ge and VGe-Fe defects, the magnetic moments of defects Fe2Ge (001) surface and Fe atoms are weakened. The reason is that the spin state electrons of Fe atoms induce Ge atoms to produce spin electrons, which forms a synergistic spin effect. The Hirshfeld Charge distribution and charge spin of Fe and Ge atoms are affected by the local potential field, Ge atoms are excited with spin direction of Fe atoms with VFe and VFe-Ge, and Ge atoms induce magnetic moments with spin direction of Fe atoms with VGe and VGe-Fe. The effects mechanism is that the five orbitals dzz, dxy, dzy, dzx and dxx-yy of Fe atom are greatly affected by the structure of the defect under the action of crystal field, while the s, px, py and pz orbitals are less affected. In VGe and VFe-Ge defects, the spin splitting of the d orbitals is larger to form a larger magnetic moment. In VFe and VGe-Fe defects, the d orbital spin splitting is smaller, and resulting in a smaller magnetic moment. The s, px, py and pz of Ge atoms are greatly affected, the spin splitting of pz is larger than that of px and py orbitals, and indicating that the spin of Ge atoms mainly comes from pz orbitals.

Study on Micro Structural Properties of Alkali - Doped SiO2 Melt Using Molecular Dynamics Simulation

Molecular dynamics (MD) simulation could provide details about local microstructure at atomic level, so we use this method to investigate micro-structural properties of sodium in Na2O-doped SiO2 melt. Additionally, we calculated the Voronoi polyhedrons to determine the spatial distribution of atoms in the simulation models. The result shows that many bridging oxygen (BO) polyhedrons and all Si-polyhedrons do not contain Na atoms. Most non-bridging oxygen (NBO) polyhedrons contain 2, 1 or no Na atoms, where BO, NBF is the O bonded with 2 and 1 or no Si, respectively. Average volume per polyhedron decreases in order: NBFx-polyhedron ® BOx-polyhedron ® Six-polyhedron. Na atoms are found in NBFx-polyhedrons and frequently move through them leading to very fast diffusivity of Na in comparison with Si and O. The simulation shows that the number of neighbors around the NBFx-polyhedron is larger than that around the BOx-polyhedron.

Hydration effects on molecular structure, vibrational, electronic properties, drug-likeness analysis, molecular docking, and molecular dynamics studies of (Z)-3-(2-oxo-2-phenylethylidene)indolin-2-one

This study examines how solvation models, including COSMO, CPCM, PCM, and SMD, affect the conformations, molecular structure, vibrational behaviors, and electronic properties of the (Z)-3-(2-oxo-2-phenylethylidene)indolin-2-one (Z3-2O2PEI) molecule within the framework of the B3LYP/cc-pVTZ model chemistry, along with its potential effectiveness as a drug for treating COVID-19. The most stable molecular conformation of the studied coùpound was identified in the presence of the COSMO solvent. The theoretical vibrational frequencies matched the experimentally observed FT-IR and Raman data. Solvent influences on the UV–vis spectra of Z3-2O2PEI revealed electronic transitions from n to π* and π to π* orbitals, along with evidence of intermolecular charge transfer (ICT) supported by analyses of Frontier Molecular Orbitals (FMO) and Natural Bond Orbitals (NBO). The examinations of Mulliken atomic charge distributions and molecular electrostatic potential surfaces reveal the electrophilic and nucleophilic sites of the molecule under study. Non-covalent Interaction (NCI) analysis confirmed the presence of steric effects and Van der Waals interactions within the compound. According to molecular docking studies, the Z3-2O2PEI molecule exhibits significant binding affinity for PLpro, a protein targeted in COVID-19 treatment. This finding is supported by subsequent molecular dynamics analysis, validating the docking results.

Low-dose energy-resolved X-ray computed tomography using a filter-changing two-dimensional transXend detector

ABSTRACT A novel detector system ‘transXend’ detector, which measured X-rays as electric current and output the energy distribution of X-rays after analysis, has been developed by the authors. With computed tomography (CT) by using the transXend detector, CT image was given in the absolute value of linear attenuation coefficient as a function of X-ray energy and the effective atomic number distribution in a subject was obtained. For the X-ray CT of a large object such as a human body, the development of a two-dimensional transXend detector is necessary and the authors proposed a filter-changing transXend detector previously. The exposure dose to the subject, however, increased due to the multiple inspections with various X-ray spectra tailored by each filter. To reduce the exposure dose, a method is proposed to synchronize filter changes with changes of the inspection angle of the subject. With this method, the exposure dose can be reduced nearly 50% compared to a conventional electric current measurement CT.

Charge Transfer in He+ - He → He(1s4l, l ≥ 2) - He+ Collisions in Intermediate Energy Range.

The anticrossing spectra of the helium line λ1s4l D3,F-1s2p P3=447.2 nm emitted after electron capture by He+ ions in He+-He collisions were measured for projectile energies of 10-29 keV. Furthermore, considering the excited states' time evolution, the theoretical intensity functions were calculated. The electric field and density distributions of the target He atoms in the collision volume were taken into account, and by fitting the theoretical intensities to the measured ones, the post-collisional states of the charge-transferred He atoms were determined. The results indicate that for the intermediate projectile energy range, the electronic charge distributions were asymmetric, but the electric dipole moments did not change, as in the case of the target atoms excited directly in the collisions. This result shows that the Paul trap mechanism may play an important role in the charge transfer excitation in this energy range.

Modulation of H atom photoelectron momentum distribution by chirped laser pulses of different wavelengths

The wavelength dependence of the holographic interference structure in the photoelectron momentum distribution (PMD) of hydrogen atoms under a few-cycle chirped laser field is investigated using a two-dimensional (2D) semiclassical two-step (SCTS) model. Under the constraint of a fixed chirp parameter, we observe an amplification in the impact of the chirp parameter on the laser field waveform as the wavelength increases. This enhancement facilitates effective modulation of the ionization time window. As the wavelength reaches a certain threshold, the double-slit interference pattern undergoes an observable expansion towards the left. Furthermore, based on the variations in X-axis momentum (Px) concerning ionization time at different wavelengths and the corresponding distribution of classical electron trajectories at those wavelengths, we present a more comprehensive explanation for the expansion of interference patterns. This expansion can be attributed to changes in wavelength, which result in modifications to the laser field’s waveform, consequently leading to a significant acceleration of ionized electrons when exposed to chirped laser pulses. It is worth noting that by tuning the negative chirp parameter, the leftward expansion of the double-slit interference pattern can also be achieved, particularly when shorter wavelengths of chirped laser pulses are employed.

Instrumental broadening and the radial pair distribution function with 2D detectors.

The atomic pair distribution function (PDF) is a real-space representation of the structure of a material. Experimental PDFs are obtained using a Fourier transform from total scattering data which may or may not have Bragg diffraction peaks. The determination of Bragg peak resolution in scattering data from the fundamental physical parameters of the diffractometer used is well established, but after the Fourier transform from reciprocal to direct space, these contributions are harder to identify. Starting from an existing definition of the resolution function of large-area detectors for X-ray diffraction, this approach is expanded into direct space. The effect of instrumental parameters on PDF peak resolution is developed mathematically, then studied with modelling and comparison with experimental PDFs of LaB6 from measurements made in different-sized capillaries.

Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference

Some multi-principal element alloy (MPEA) catalysts may exhibit the ability to promote the hydrogen evolution reaction (HER) and maintain stability under acidic conditions. Here, we investigated the impact of ordered behavior and surface oxidation of FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 MPEAs on HER performance through first-principles calculations. The ordering behaviors of MPEAs were described using L12_AuCu3 sublattice model and the predicted site occupying fractions (SOFs). And we found that the catalytic activity of single intermediate *H at top or bridge adsorption sites surpassed that at the hollow site. However, the hollow site exhibits strong adsorption towards *H, resulting in the transfer of *H from other sites to hollow site. Meanwhile, compared to those containing only hydrogen, MPEAs with both hydrogen and oxygen exhibit lower overpotentials, primarily due to oxygen facilitating hydrogen adsorption and subsequent desorption from MPEA surfaces, thus, such fundamental finding highlights the beneficial role of alloy surface oxidation in promoting HER performance. Furthermore, the overpotential values of the three slab models based on SOFs are similar, demonstrating considerably consistent atomic distribution behaviors, thereby better reflecting the overall catalytic performance of ordered MPEAs. These explorations bring new insights into the ordered behavior and surface oxidation of MPEAs in HER catalysis.

Single-Atom Catalysts through Pressure-Controlled Metal Diffusion.

Single-atom catalysts (SACs) open up new possibilities for advanced technologies. However, a major complication in preparing high-density single-atom sites is the aggregation of single atoms into clusters. This complication stems from the delicate balance between the diffusion and stabilization of metal atoms during pyrolysis. Here, we present pressure-controlled metal diffusion as a new concept for fabricating ultra-high-density SACs. Reducing the pressure inhibits aggregation substantially, resulting in almost three times higher single-atom loadings than those obtained at ambient pressure. Molecular dynamics and computational fluid dynamics simulations reveal the role of a metal hopping mechanism, maximizing the metal atom distribution through an increased probability of metal-ligand binding. The investigation of the active site density by electrocatalytic oxygen reduction validates the robustness of our approach. The first realization of Ullmann-type carbon-oxygen couplings catalyzed on single Cu sites demonstrates further options for efficient heterogeneous catalysis.

Influence of local structures on amorphous alumina exhibiting resistance random-access memory function

Amorphous alumina resistance random-access memory is a promising candidate as a next-generation nonvolatile memory. It is intriguing that the nonvolatile memory function emerges in only amorphous samples, unlike crystalline samples. We studied local structures of amorphous alumina samples and Al2O3 polycrystalline using atomic pair distribution function measurements. We derived the Al–Al, O–O, and Al–O atomic distances for each sample. By comparing them, we revealed that the subtle difference in the local structure significantly influences the performance of a nonvolatile memory function.

Establishment of fog droplet distribution model and study on canopy deposition uniformity

In plant protection operations, the distribution of droplets affects the atomization effect. To make the distribution of fog droplets more uniform in the air field, a fog droplet distribution model was established based on a three-dimensional motion model of droplets and the particle size distribution function, combined with a two-dimensional normal distribution function. The effects of the initial incidence angle and the additional wind speed on the distribution of fog droplets were analyzed. The fog droplet distribution was simulated to analyze the droplet distribution in the spatial layer, which was compared with the experimental results. To investigate the impacts of different factors on the atomization distribution, the Lagrangian interpolation method was employed, and the optimal initial incidence angle and external wind speed were found. When the initial angle of incidence was 17°, the slope of the fitted curve was the smallest, with a coefficient of determination of 0.9622 and a relative error of 3.12%. With an additional wind speed of 0.1 m/s, the coefficient of determination was 0.9782, with an average error of 4.61%. The simulation results were consistent with the experimental findings, and the accuracy of the fog droplet distribution model was verified. In summary, this research provides a novel method to improve the uniformity of the droplet distribution, which can provide a theoretical basis for determining the operating parameters.

Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD Simulation, and in-silico investigation

This study delves into the therapeutic efficacy of A. pyrethrum in addressing vitiligo, a chronic inflammatory disorder known for inducing psychological distress and elevating susceptibility to autoimmune diseases. Notably, JAK inhibitors have emerged as promising candidates for treating immune dermatoses, including vitiligo. Our investigation primarily focuses on the anti-vitiligo potential of A. pyrethrum root extract, specifically targeting N-alkyl-amides, utilizing computational methodologies. Density Functional Theory (DFT) is deployed to meticulously scrutinize molecular properties, while comprehensive evaluations of ADME-Tox properties for each molecule contribute to a nuanced understanding of their therapeutic viability, showcasing remarkable drug-like characteristics. Molecular docking analysis probes ligand interactions with pivotal site JAK1, with all compounds demonstrating significant interactions; notably, molecule 6 exhibits the most interactions with crucial inhibition residues. Molecular dynamics simulations over 500ns further validate the importance and sustainability of these interactions observed in molecular docking, favoring energetically both molecules 6 and 1; however, in terms of stability, the complex with molecule 6 outperforms others. DFT analyses elucidate the distribution of electron-rich oxygen atoms and electron-poor regions within heteroatoms-linked hydrogens. Remarkably, N-alkyl-amides extracted from A. pyrethrum roots exhibit similar compositions, yielding comparable DFT and Electrostatic Potential (ESP) results with subtle distinctions. These findings underscore the considerable potential of A. pyrethrum root extracts as a natural remedy for vitiligo.

Studying species distribution in laser-induced plasma by molecular and atomic fluorescence

The spatial distribution profiles of particles in plasma sources push forward our understanding of plasma evolution and physicochemical processes occuring inside. Optical probe methods, such as laser-induced fluorescence, are advanced tools for spatially resolved plasma studies. In our work, we focused on investigation of distribution of neutral Ca and Fe atoms and CaO and FeO molecules in laser-induced plasma by means of laser-induced fluorescence. The development of excitation-emission schemes for Fe and FeO and the practical implementation of schemes for Ca and CaO allowed us to construct distribution maps of these species in laser plasma at 10 and 100 Torr pressures. Both atomic and molecular fluorescence were observed much further from the plasma formation point than the region of bright spontaneous atomic emission. Additionally, by comparing fluorescence intensity distributions with plasma imaging data, we explain the origin of some pecularities in observable plasma inhomogeneity. Distributions of Ca and CaO fluorescence intensity, as well the distribution of CaO/Ca intensity ratio, demostrate that the monoxide is distributed within the plume by the shock wave, but its concentration in the outer layers of plasma is influenced by recombination with atmospheric oxygen.

Short-Range Order in Gallium Solid Solutions in α-Iron

Short-range order in soft magnetic FeGa alloys containing from 3 to 25 at % Ga was studied using nuclear gamma resonance (Mössbauer) spectroscopy. The Mössbauer spectra were analyzed via fitting with subspectra corresponding to different configurations of the neighborhoods of the Fe atoms with Ga in the first and second coordination shells. It has been shown that in samples of alloys containing from 3 to 17 at % gallium, the short-range order is almost independent of the heat treatment conditions (quenching from a paramagnetic state or exposure in a ferromagnetic state) and is characterized by the presence of pairs of Ga atoms in the position of the second neighbors (B2-type clusters). At a Ga content of 17 to 21 at %, the portion of B2 clusters turns out to be significantly higher after quenching than after annealing, which correlates with the observed effect of heat treatment on the magnitude of magnetostriction. As the Ga concentration (21–25 at %) further increases, the observed features in the distribution of Ga atoms indicate the appearance and growth of D03 phase regions.

CHARGE CARRIERS STATES IN A MODEL OF CuO SUPERCONDUCTIVE CERAMICS

<p>The translational symmetry of the distribution of atoms (ions) of the charge carriers (electrons or holes)<br />system is broken by sputtering (doping) due to the existence of two boundary surfaces. This is a model<br />of high-temperature superconductors in which the observed symmetry breaking orthogonal to the CuO<br />plane is treated as a perturbation. Single-particle fermion wave functions and possible charge carrier<br />energies were determined. The competing existence of superconducting and normal regions in such a<br />sample is shown in agreement with experimental data. The conditions for the formation of<br />superconducting states and the limits of the current density values in the planes parallel to the<br />boundary surfaces (in the CuO planes) were obtained and discussed.</p>

APPLICATION OF RUTHERFORD BACKSCATTERING METHOD FOR STUDYING RADIATION-INDUCED SEGREGATION OF HIGH-ENTROPY NICKEL-BASED ALLOYS

In this study, radiation-induced segregation was studied in high-entropy alloys (HEA) CoCrFeNi, CoCrFeMnNi, irradiated with helium ions He2+ with an energy of 40 keV at room temperature. Changes in the concentrations of HEAs and their depth distributions were studied by Rutherford Backscattering (RBS) and energy dispersive x-ray spectroscopy (EDS) methods. Measurements using the RBS and EDS methods showed that non-irradiated HEAs have a composition close to equiatomic, where the average concentration for CoCrFeNi is 24.8 atomic percents (at.%), and for CoCrFeMnNi – 20 at.%. The EDS results were significantly different from the RBS in Ni/Co concentrations, and indicated no significant changes in element distribution in both HEAs after irradiation. According to the RBS data, the largest changes in concentrations during irradiation in both HEAs relate to the enrichment of Ni atoms. In CoCrFeNi, upon irradiation, Ni/Co atoms undergo the greatest segregation, and in CoCrFeMnNi, the Ni/Co/Fe concentrations change significantly. In CoCrFeMnNi, the change in element concentrations with increasing irradiation fluence was more pronounced than in CoCrFeNi. In CoCrFeMnNi, changes in concentrations of all elements at both fluences reached 0.5–17% (0.1–3.1 at.%) and exceeded changes in CoCrFeNi, which reached 2–11% (0.5–1.9 at.%). It was found that the resistance to segregation when irradiated with helium ions under these conditions was lower for CoCrFeMnNi than for CoCrFeNi. In CoCrFeNi and CoCrFeMnNi, changes in the concentrations of Co, Fe, Cr, and Mn were significantly less than changes near sinks and defect clusters when irradiated with nickel ions with similar doses in other studies at temperatures close to the halfmelting temperature of nickel HEAs. The RBS study showed a uniform distribution of atoms in depth and resistance to segregation in CoCrFeNi, CoCrFeMnNi when irradiated with helium ions.