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A single atom Ru catalyst supported on a N-doped TiO2 was investigated for the conversion of CO2 to formate by hydrogenation. N-dopant sites induced a strong binding environment to Ru single-atom catalysts (SACs), resulting in a stable and atomically isolated dispersion state of Ru SACs upon metalation. Consequently, Ru/MN-TiO2 exhibited enhanced c...
Article
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The anodic catalytic capability of PrFeO3−δ is restricted by the Fe-site element type in the perovskite material structure due to its low electrical conductivity of electrons. Here, we present a strategy for tuning the Fe-site element type via Sr and VB subgroup metals (V, Nb, Ta) co-doping to enhance the anodic catalytic performance of PrFeO3−δ an...
Article
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It is known that deformation in disordered materials such as metallic glasses and supercooled liquids occurs via the cooperative rearrangement of atoms or constituent particles at dynamical heterogeneities, commonly regarded as point-like defects. We show via molecular-dynamics simulations that there is no apparent relationship between atomic rearr...
Article
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It is well known that the structure of bulk metallic glass has a close relationship with that of its crystalline eutectic phase, but how this is manifested on the atomic scale is not yet clear. The present paper further develops and optimizes dual-cluster formulas model to describe the eutectic and bulk metallic glass, as C1[(principal cluster)1(gl...
Article
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The initial momentum along laser propagation plays a significant role in the electron dynamics during tunneling ionization. Our study shows that the offset emission angle decreases with increasing lateral momentum. By using three-dimensional strong-field approximation calculations with initial transverse momentum and a Coulomb correction, we accura...
Article
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Computer simulations can play a central role in the understanding of phase-change materials and the development of advanced memory technologies. However, direct quantum-mechanical simulations are limited to simplified models containing a few hundred or thousand atoms. Here we report a machine-learning-based potential model that is trained using qua...
Article
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Quantum state synthesis typically aims to convert an initial direct-product state into a highly entangled target state. As a benchmark problem, we consider the task of spreading one excitation among N two-level atoms or qubits. Starting from an initial state where one qubit is excited, we seek a target state where all qubits have the same excitatio...
Article
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Recent works have shown that collective single-photon spontaneous emission from an ensemble of N resonant two-level atoms is a rich field of study. Superradiance describes the emission from a completely symmetric state of N atoms, with a single excited atom prepared with a given phase, for instance, imprinted by an external laser. Instead, subradia...
Article
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This study focuses on the computational characterization of electrochemical C-C bond formation through the CO and CHO coupling process utilizing a dioxo-coordinated Cu single atom site ([CuO2]*) supported on a Pd(111) surface. The stable intermediate, [CuO2]*(CO)2, was identified as a tetradentate-and-tetrahedral species formed upon exposure to CO...
Article
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We study the variance of the number of zeroes of a stationary Gaussian process on a long interval. We give a simple asymptotic description under mild mixing conditions. This allows us to characterise minimal and maximal growth. We show that a small (symmetrised) atom in the spectral measure at a special frequency does not affect the asymptotic grow...
Article
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Due to the high hardness and brittleness of zirconia ceramic (ZrO2), it is difficult to generate a good surface integrity by traditional grinding. The surface quality of ZrO2 can be greatly improved by magnetic abrasive finishing (MAF) with spherical CBN/Fe-based magnetic abrasive particles (MAPs) prepared by gas atomization. In this study, it was...
Article
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The manuscript discusses Information Theory, introduced by Shannon, deals with understanding communication between systems and quantifying information using the concept of entropy. Shannon’s entropy is a measure of uncertainty in a system and has similarities with the entropy in thermodynamics. On the other hand, Torquoselectivity is a concept in o...
Article
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Perylenediimide (PDI) compounds are widely used as the active units of thin-film organic lasers. Lately, PDIs bearing two sterically hindering diphenylphenoxy groups at the 1,7-bay positions have received attention because they provide a way to red-shift the emission with respect to bay-unsubstituted PDIs, while maintaining a good amplified spontan...
Article
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This study explores the dynamics of atomic mixedness and phase space quasi-probability information of one of two moving atoms trapped in a cavity filled by a coherent field. The atom-photon interactions are considered with the resonance case through nonlinear intensity-dependent coupling. We investigate the impacts of the atom-photon and atomic mot...
Article
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Współczesna nauka kognitywna stara się zgłębić tajemnicze zjawiska związane ze świadomością i percepcją, w tym niezwykłe doświadczenie eksterioryzacji. W niniejszej pracy analizuję to zjawisko, skupiając się na perspektywie neurokognitywnej. Eksterioryzacja jest definiowana jako subiektywne odczucie oddzielenia świadomości od własnego ciała i bycia...
Article
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A series of tunable CAAC-based ruthenium benzylidene complexes with increased lipophilicity derived from a ketone being a large-scale produced key substrate for a popular nonsteroidal anti-inflammatory drug—ibuprofen was obtained and tested in various olefin metathesis transformations. As a group, these catalysts exhibited higher activity than thei...
Article
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Based on density functional theory, structural, electronic, optical and thermoelectric properties of CaO and CaO:F mono-layer compounds have been investigated. Both structures have elastic stability and Young's and Shear's moduli of CaO:F are 57.78 (N/m) and 23.85 (N/m), which shows the resistance of these compounds against stress and strain. The r...
Article
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The title compound, [Ni(C 10 H 8 O 4 )(C 16 H 20 N 4 )(H 2 O) 2 ] n , contains Ni II cations octahedrally surrounded within an [O 4 N 2 ] coordination set. The cations are linked by 4-(carboxyethyl)benzoate (ceb) and 1,4-bis(pyridin-4-ylmethyl)piperazine (bpmp) ligands into tri-periodic diamondoid ( dia ) networks. The fivefold interpenetrated dia...
Article
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The title compound, [Cr 2 (C 2 H 3 O 2 ) 4 (C 4 H 8 O) 2 ] or [Cr 2 (OAc) 4 (THF) 2 ] (OAc is acetate, THF is tetrahydrofuran), was obtained by recrystallization of anhydrous chromium(II) acetate [Cr 2 (OAc) 4 ] from hot tetrahydrofuran. The centrosymmetric complex forms monoclinic crystals, space group C 2/ c , and consists of two Cr II atoms brid...
Article
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Carbon supported intermetallic compound nanoparticles with high activity and stability are promising cathodic catalysts for oxygen reduction reaction in proton-exchange-membrane fuel cells. However, the synthesis of intermetallic catalysts suffers from large diffusion barrier for atom ordering, resulting in low ordering degree and limited performan...
Article
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We demonstrate control over the motional degrees of freedom of a cryogenic hydrogen atomic beam using an accelerating optical lattice. For our method, we load metastable atoms from a cryogenic beam into a moving optical lattice, decelerate the lattice, and observe a commensurate deceleration of the atoms. For this demonstration, hydrogen atoms are...
Article
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The present study was focused on the preparation of cobalt oxide (CoO) and barium-doped cobalt oxide (Ba-doped CoO) by following the co-precipitation method for the degradation of Emamectin benzoate pesticide in the aqueous medium. The prepared catalysts were characterized using SEM, EDX, and XRD to confirm the formation of catalysts and to observe...
Article
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In the title hydrated salt, C 5 H 5 Cl 2 N 2 ⁺ ·C 6 H 4 NO 3 ⁻ ·H 2 O, the pyridine N atom of the cation is protonated and an intramolecular O—H...O hydrogen bond is observed in the anion, which generates an S (6) ring. The crystal packing features N—H...N, O—H...O, N—H...O, C—H...Cl and C—H...O hydrogen bonds, which generate a three-dimensional ne...
Article
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Different cuprous oxide (Cu2O) particle forms, including the octahedron, truncated octahe-dron, cube, and star-like forms, are synthesized through chemical reduction under different reactionconditions. The correlation between the morphology and the catalytic activity of hydrogen evolutionreactions (HERs) is investigated. It is discovered that the C...
Article
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We demonstrate that α-(aminomethyl)acrylates are suitable acceptors for 1,4-additions of dialkylzincs in aerobic conditions. The air-promoted radical–polar crossover process involves the 1,4-addition of an alkyl radical followed by homolytic substitution at the zinc atom of dialkylzinc. Coordination of the nitrogen atom to zinc enables this S H 2 p...
Article
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This Review Article compares new experimental and corresponding semiclassical Stark broadened data for non-hydrogenic spectral lines of neutral atoms and positive ions. This Review covers the period 2008 until the end of 2020 and presents the continuation of previous critical reviews from 1976 (two), 1984 (two), 1990, 2002, and one from 2009. This...
Article
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Arrays of Rydberg atoms in the blockade regime realize a wealth of strongly correlated quantum physics, but theoretical analysis beyond the chain is rather difficult. Here we study a tractable model of Rydberg-blockade atoms on the square ladder with a Z2×Z2 symmetry and at most one excited atom per square. We find D4, Z2, and Z3 density-wave phase...
Article
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Atomic diffusion by the vacancy defect of L12-Al3M (M = Sc, Zr, Er, Y) was investigated based on a first-principles calculation. The point defect formation energies were firstly evaluated. Then, the migration energy for different diffusion paths was obtained by the climbing-image nudged elastic band (CI-NEB) method. The results showed that Al atomi...
Article
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Electrocatalytic NO3⁻ reduction to NH3 (NO3RR) is an efficient strategy to simultaneously mitigate NO3⁻ contamination and produce sustainable NH3. Herein, atomically dispersed Sn confined in FeS2 (Sn‐FeS2) is reported as an effective and robust NO3RR catalyst, achieving a maximum NH3‐Faradaic efficiency of 96.7% with a corresponding NH3 yield rate...
Chapter
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Artificial intelligence in the form of deep learning is now very popular and directly implemented in many areas of science and technology. In the present work we study time evolution of Discrete Breathers in one-dimensional nonlinear chains using the framework of Convolutional Neural Networks. We focus on differentiating discrete breathers which ar...
Article
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In this work, we develop a mathematical framework for a selected configuration interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the standard Hartree–Fock (HF) orbitals. However, within the context of TC, it leads to distinct orbitals for the...
Article
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In this study, we present a comprehensive analysis of the optical properties in Na2ZnP2O7 host matrix doped with Ti and Sn ions. Employing ab-initio density functional theory (DFT) calculations, the influence of dopants on host matrix properties are evaluated. We utilize the GGA functional for structural and energetic insights, while GGA + U is emp...
Preprint
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The concept of BH-algebra was introduced in 1998 by Y. B. Jun, E. H. Roh and H. S. Kim as a generalization of BCH/BCI/BCK-algebras. The same authors launched the idea of a normal BH-algebra at the end of the last century. This paper discusses the concept of atoms in normal BH-algebras. Thus, some conditions were found that they ensure the existence...
Article
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In this paper, the interfacial behavior and the atom diffusion behavior of an Al4Si alloy were systematically investigated by means of first-principles calculations. The K-points and cutoff energy of the computational system were determined by convergence tests, and the surface energies for five different surfaces of Al4Si alloys were investigated....
Article
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The article is aimed at studying the issue of spontaneous, i.e., triggerless ignition of arcing plasma splashes due to explosive-electron-emission pulses at fiber-form nanostructured (W-fuzz) surface during plasma–surface interaction. There has been proposed an equivalent sputtering yield for arcing Yeff = 4.8 γ C/mg, where γ is the rate of plasma...
Article
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Fluidity, the ability of liquids to flow, is the key property distinguishing liquids from solids. This fluidity is set by the mobile transit atoms moving from one quasi-equilibrium point to the next. The nature of this transit motion is unknown. Here, we show that flow-enabling transits form a dynamically distinct sub-ensemble where atoms move on a...
Article
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The chemistry of carbon is governed by the octet rule, which refers to its tendency to have eight electrons in its valence shell. However, a few exceptions do exist, for example, the trityl radical (Ph3C∙) (ref. ¹) and carbocation (Ph3C⁺) (ref. ²) with seven and six valence electrons, respectively, and carbenes (R2C:)—two-coordinate octet-defying s...
Article
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Electric double-layer supercapacitors (EDLCs) have attracted much attention in the energy storage field due to their advantages such as high output power, long service life, safety and high efficiency. However, their low energy density limits their application. Aiming at the problem of the low energy density of EDLCs, improving quantum capacitance...
Article
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The microstructure of AS10/xNi hypoeutectic alloys with (x = 0.01% and 0.05%) was investigated using X-ray diffraction (XRD) and scanning electron microscopy (SEM). Localized permanent plastic deformation (Vickers hardness (HV)) was conducted on the samples before and after sintering. After sintering, the results showed a significant improvement in...
Article
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Ag electrode is widely used in inverted perovskite solar cells (PSCs), but its easy reaction and corrosive nature with perovskite always induces severe stability issue. Here, from typical theory of metal anticorrosion, a chemical anticorrosion approach for Ag electrode in inverted PSCs through introducing 2‐mercaptobenzothiazole (MBT) as a corrosio...
Article
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Graphene attracts attention due to its high surface area and its great electrical, optical, and mechanical properties. Studies about graphene have been conducted to develop synthesis methods and to determine the effects of synthesis parameters on productivity and properties. In recent years, studies have focused on doping graphene with foreign atom...
Article
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Multiply quantized vortices (MQVs) within single-component Bose-Einstein condensates are unstable and decay rapidly. We show that MQVs can be stabilized by adding a small number of atoms of a second species to the vortex cores, and that these atoms remain in the vortex core as the system evolves. A consequence of the stabilization is that nearby co...
Article
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Fe–N–C material, known for its high efficiency, cost-effectiveness, and environmental friendliness, is a promising electrocatalyst in the field of the oxygen reduction reaction (ORR). However, the influence of defects and coordination structures on the catalytic performance of Fe–N–C has not been completely elucidated. In our present investigation,...
Article
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The results of the magnetization studies of Fe doped TlGaSe2 (TlGa1−xFexSe2) layered magnetic semiconductor grown with 𝑥 = 0.023 are presented. The positive value of the Curie temperature together with the observed antiferromagnetic hysteresis loops as well as with the characteristic temperature dependence of magnetic susceptibility indicates the e...
Article
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A series of rhenium compounds with the octahedral cluster core {Re6S8-xBrx} (x = 0–4): with molecular and polymeric structure were obtained. In these compounds the cluster core composition varies monotonically, the geometry of the cluster and the rhenium coordination polyhedron are retained unchanged, while the symmetry of the cluster changes. The...
Article
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This study examines the stability and protonation properties of four potential azahomocubanes. Through high-level ab initio computations, we find that 9-azahomocubane is the most stable isomer, closely followed by 5-azahomocubane, 1-azahomocubane, and 2-azahomocubane. However, understanding the stability of the systems with a nitrogen atom incorpor...
Preprint
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Differentiating structural evolution from structural development or formation opens many avenues of research. This research particularly broadens the horizon of chemical science. When atoms of a suitable element amalgamate under uniformly attained dynamics, they execute confined interstate dynamics of outer ring electrons. Atoms execute electron dy...
Preprint
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While considering appearance of Dirac cones in spin-orbit coupled two-dimensional materials, S. M. Young and C. L. Kane (Physical Review Letters 115 (2015) 126803) have found that, in the absence of other symmetries, spatial-, time-reversal and vertical glide plane (or horizontal screw rotation) symmetry give four-fold degenerate Dirac point at the...
Article
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In this study, we have investigated structural and magnetic properties of the nanoalloys of size 38 atoms of compositions Ni32Co6-nRhn and 55 atoms of compositions Ni42Co13-nRhn. We have performed simulation searches for the lowest energy structures at Gupta level and then performed DFT re-optimization for these structures. The lowest energy struct...
Article
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The influence of sp²- and sp³-hybridized carbon coexisting in carbon cores on fluorescence characteristics of carbon dots (CDs) was revealed by density functional theory calculations. Based on the constructed coronene-like structures, the fluorescence emission spectra, transition molecular orbital pairs and several physical quantities describing th...
Presentation
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This paper addresses the role played by incorporating Ge atoms into orthorhombic ferroelectric HfO2 lattice on the phase stability and polarization
Article
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Sociometry aims to investigate/measure interpersonal relationships. One of the sociometric techniques for use in individual practice is the social atom, which is characterized as the set of emotionally significant relationships that the subject establishes. The objective of the article was to investigate the use of the social atom for the psychodia...
Article
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Transparent single crystals of a new iodate Cs5[Sc2(IO3)9](IO3)2 were synthesized under mild hydrothermal conditions. X-ray diffraction of single crystal was used to determine the large crystal structure with 52 independent atoms, sp. gr. P21/c. The building blocks [Sc(IO3)6]3− of Sc octahedra and six (IO3) groups are condensed into a framework; th...
Research
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An exocyclic double bond in organic compounds refers to a double bond that is located outside of a ring structure. In organic chemistry, molecules can be classified into two main categories: acyclic and cyclic. Acyclic molecules do not have a ring structure, while cyclic molecules have one or more rings formed by the bonding of atoms. An exocyclic...
Preprint
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Organic molecular crystals constitute a class of materials of critical importance in numerous industries. Despite the ubiquity of these systems, our ability to predict molecular crystal structures starting only from a two-dimensional diagram of the constituent compound(s) remains a significant challenge. Most structure-prediction protocols require...
Article
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Quantum networks providing shared entanglement over a mesh of quantum nodes will revolutionize the field of quantum information science by offering novel applications in quantum computation, enhanced precision in networks of sensors and clocks, and efficient quantum communication over large distances. Recent experimental progress with individual ne...
Article
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The problem of optimization of interatomic potentials is formulated and solved by means of generalization of the Morse, Kaxiras–Pandey, and Rydberg potentials. The interatomic potentials are treated as solutions of some second-order ordinary differential equations which will be classified and analyzed. The most appropriate analytic form of the unde...
Article
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The anomalous density–temperature relationship of vitreous silica with low hydroxyl content is explained by the formation of medium-range ordering structure in the glass transition process. The ordered medium-range structure has the shape of a “nanoflake” and consists of two layers of SiO4 tetrahedra, bonded by O atoms located in the middle of the...
Article
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Thermal gradients in nanomaterials can cause surface mass transport phenomena. However, the atomic fluxes are challenging to quantify and the underlying atomic mechanisms are complex. Using low energy electron microscopy we have examined in operando, under a thermal gradient of 104 K/m, the thermomigration of supercooled Si(111)−1×1 advacancy islan...
Article
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Three-dimensional atom-probe tomography and first-principles calculation combined with density functional theory were used to study the effect of the co-segregation of different elements formed during the solidification process of S32205 duplex stainless steel on the Cr-depleted zone at the interface between ferrite and austenite. It was found that...
Article
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Understanding the interaction of intense, femtosecond X-ray pulses with heavy atoms is crucial for gaining insights into the structure and dynamics of matter. One key aspect of nonlinear light–matter interaction was, so far, not studied systematically at free-electron lasers—its dependence on the photon energy. Here, we use resonant ion spectroscop...
Article
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Stark broadening of Lyman-α of a hydrogen-like atom in the presence of a strong magnetic field is analyzed. The shape of the central (π) component of the Lorentz-Zeeman triplet is expressed analytically, taking into account the plasma coupling and microfield dynamic effects. It is shown that in a sufficiently strong magnetic field, the broadening o...
Article
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For the control of fusion reactors, we need to accurately know all the possible reactions and collisional cross sections. Although large-scale trials have been performed over the last decades to obtain this data, many basic atomic and molecular cross section data are missing and the accuracy of the available cross sections need to be checked. Using...
Article
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In this paper, we present a theoretical scheme for the generation and manipulation of bipartite atom–atom entanglement in a dissipative optomechanical system containing two atoms in the presence of linear and nonlinear (quadratic) couplings. To achieve the goal of paper, we first obtain the interaction Hamiltonian in the interaction picture, and th...
Article
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Single-fluid nozzles and dual-fluid nozzles are the two typical jet crushing methods used in spray dust reduction. To distinguish the atomization mechanism of single-fluid and dual-fluid nozzles and improve dust control efficiency at the coal mining faces, the atomization characteristics and dust reduction performance of the two nozzles were quanti...
Article
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We propose a scheme to control and enhance atomic Bloch oscillations via photon-mediated interactions in an optical lattice supported by a standing-wave cavity with incommensurate lattice and cavity wavelengths. Our scheme uses position-dependent atom-light couplings in an optical cavity to spatially prepare an array of atoms at targeted lattice si...