Atoms - Science topic

In this work, the electrochemical determination of sucralose and aspartame in drinks has been theoretically evaluated. Considering the accepting character of both sucralose chlorine atom and aspartame molecule, cathodic process is preferred. The theoretical description for VO(OH)-assisted electroanalytical process has proven the efficiency of the c...

This work investigated the effect of partial replacement of sulphur atoms with selenium atoms (TlInSSe) and indium atoms with chromium atoms (TlIn 0.99 Cr 0.01 S 2) on the band gap and microhard-ness of TlInS 2 single crystals irradiated with electrons with energy of 2 MeV and a fluence of up to 1.5 × 10 17 el/cm 2. The band gap from the measured a...

The paper was dedicated to a comparative study on the performance of gas atomized (GA) and rotating-disk atomized (RDA) aluminum alloy powders produced on industrial scale for laser directed energy deposition (L-DED) process. The powder characteristics, the printing process window, and the quality, microstructure, and mechanical properties of print...

In this work, the electrochemical determination of clioquinol on the electrode, modified by the squaraine dye complex with copper sulfide nanoparticles, is described. The electroanalytical process begins with the analyte hydrolysis, followed by its hybrid oxidation by the pyridinic nitrogen atom and the hydroxyquinole moiety. The indirect electropo...

We present the work-biased path-sampling scheme to calculate chemical potentials in atomic scale simulations. This scheme is based on a series of chained insertion and deletion paths from N to N + 1 to N atom systems, the sampling being performed on the paths themselves rather than on the final configurations. Equations for parallel path generation...

Two-dimensional (2D) magnetic materials offer promising prospects for applications in magnetic storage and spin field-effect transistors. However, the inherently low Curie temperatures of intrinsic 2D ferromagnetic semiconductor materials pose significant limitations on their practical device applications. An effective approach to achieving room-te...

This paper presents a conceptual model for quantum Otto and Carnot machines that utilizes two-level atoms interacting with a cavity field, initially prepared in a number state, as working substance. We focus on fundamental thermodynamic quantities, including work done, heat absorption from, release to heat baths, efficiency, and performance in both...

While the oxidation of organic substrates by FeIV‐oxido complexes has been studied extensively, there are only few highly reactive FeIII‐alkylperoxido complexes. We report here computational mechanistic work of a novel mononuclear nonheme FeIII‐phenylperoxido acetate complex, focusing on the splitting of the peroxide bond, the epoxidation of ethene...

Sulfur conversion reactions are the foundation of lithium–sulfur batteries but usually possess sluggish kinetics during practical battery operation. Herein, a high‐entropy single‐atom catalyst (HESAC) is synthesized for this process. In contrast to conventional dual‐atom catalysts that form metal–metal bonds, the center metal atoms in HESAC are not...

Flat bands in condensed matter systems can host emergent states of matter, from insulating states in twisted bilayer graphene to fractionalized excitations in frustrated magnets and quantum Hall materials. A key phenomenon in certain flat-band systems is Aharonov–Bohm caging, where particles become localized due to destructive interference caused b...

Catalytic transfer hydrogenolysis (CTH) of aromatic ether bonds provides a promising strategy for sustainably converting lignin into useful chemicals. Design of innovative catalysts with high activity is the key for this route. Herein, we constructed the hexagonal boron nitride (h‐BN)‐supported Ru nanoparticles (Ru/h‐BN) as the heterogeneous cataly...

pyridinyl ketones and β‐pyridinyl thiocyanates are commonly used as an essential organic synthesis intermediate and widely present in various drug molecules and bioactive molecules. Herein, a photoredox catalyzed acyl and thiocyano pyridylation of alkenes with aldehydes and NH4SCN via HAT and SET strategy respectively is described. This protocol em...

The orifice inlet angles play a crucial role in determining the internal flow and cavitation characteristics, such as void fraction and cavitation asymmetry, ultimately affecting the spray plume and droplet diameter distribution characteristics. A simulation investigation was conducted on the coupled internal flow and breakup atomization process us...

We compute the thermodynamic properties and density of states of disordered kagome lattice doped with impurity atoms in the context of tight binding model Hamiltonian due to spin–orbit coupling. The effect of scattering by dilute charged impurities is discussed in terms of the self-consistent Born approximation. Green’s function approach has been i...

The Rydberg blockade mechanism is an important ingredient in quantum simulators based on neutral atom arrays. It enables the emergence of a rich variety of quantum phases of matter, such as topological spin liquids. The typically isotropic nature of the blockade effect, however, restricts the range of natively accessible models and quantum states....

In 1984, a synthetic model system for certain molybdenum oxotransferase enzymes was reported. These reports claimed that an oxygen atom could be extracted from a designed dioxomolybdenum(VI) complex to produce a monoxomolybdenum(IV) complex without the formation of an oxo-bridged molybdenum(V) binuclear species. The reduced product was shown to acc...

With the advances of nanochemistry in the past several decades, a diverse set of nanomaterials has been developed as electrocatalysts with enhanced activity, selectivity, and durability for electrocatalytic reactions. However, it has remained as a long challenge to systematically understand the mechanism of electrocatalytic reactions, which involve...

Magnetic Weyl semimetals (WSMs) have recently attracted much attention due to their potential in realizing strong anomalous Hall effects. Yet, how to design such systems remains unclear. Based on first-principles calculations, we show here that the ferromagnetic half-metallic compound In2CoSe4 has several pairs of Weyl points and is hence a good ca...

Although the isogeometric analysis has shown its great potential in achieving highly accurate numerical solutions of partial differential equations, its efficiency is the main factor making the method more competitive in practical simulations. In this paper, an integration of isogeometric analysis and a moving mesh method is proposed, providing a c...

The advancement of an effective hydrogen liberation technology from liquid organic hydrogen carriers, particularly cycloalkanes such as cyclohexane and methylcyclohexane, holds significance in realizing a hydrogen-centric society. However, the attainment of homogeneous catalytic acceptorless dehydrogenation characterized by elevated selectivity for...

Laser, a device that stimulates atoms or molecules to emit light at particular wavelengths and amplifies that light, typically producing a very narrow beam of radiation. The emission generally covers an extremely limited range of visible, infrared, or ultraviolet wavelengths. Many different types of lasers have been developed, with highly varied ch...

In this study, we present the first experimental determination of the spin state of transition metal complexes by using Hirshfeld Atom Refinement. For the demonstration, the two iron(II) complexes, (NH4)2Fe(SO4)2 ⋅ 6 H2O and lFe(pic)3jCl2 ⋅ EtOH were investigated. The method involves the refinement using wavefunctions of different spin multiplicity...

The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our previous article (Article I) [J. Chem. Phys. 159, 244306 (2023)], we introduced diagrammatic MSM-DFT as a tool to ai...

In this paper, we propose a high-fidelity scheme for generating entangled states in a system of two and three giant atoms coupled to the coupled resonator waveguide. Our approach leverages the bound state in the continuum, which is robust against waveguide disorder. Specifically, we achieve a fidelity exceeding $98\%$ for Bell state generation, ove...

We introduce a method for improved loading into a single-atom optical tweezer array, utilizing iterative loading with multiple reservoir tweezers. Demonstrated with dual-wavelength tweezer arrays of Sr 88 atoms, our approach achieves a 96 % loading rate after four reload cycles. This method can significantly enhance existing tweezer rearrangement p...

Counterflow superfluidity is an anomalous quantum phase that was predicted two decades ago in the context of a two-component Bose–Hubbard model. In this phase, although both components exhibit fluidity, their correlated counterflow currents cancel each other out, resulting in the system behaving as an incompressible Mott insulator. However, realizi...

Synergistic interplays involving multiple active centers originating from TiO2 nanotube layers (TNT) and ruthenium (Ru) species comprising of both single atoms (SAs) and nanoparticles (NPs) augment the alkaline hydrogen evolution reaction (HER) by enhancing Volmer kinetics from rapid water dissociation and improving Tafel kinetics from efficient H*...

A major challenge in the extractive denitrogenation (EDN) of fuel oils lies in achieving high nitrogen removal efficiency with minimal extractant usage. To address this, a series of Cu‐based ionic liquids (ILs) ([Bmim]Cl/CuCl2‐X) with different cation‐to‐anion ratios were synthesized and characterized. The cation‐to‐anion ratio was found to be cruc...

This paper describes the methods that are used in the SAPRC mechanism generation system, MechGen, to estimate rate constants and derive mechanisms for gas-phase reactions of volatile organic compounds (VOCs) in the lower atmosphere. Versions of this system have been used for over 20 years in the development of the SAPRC mechanisms for air quality m...

The fermionic t-J model has been widely recognized as a canonical model for various strongly correlated phases, particularly the cuprate high-Tc superconductor. Simulating this model with con-trollable quantum platforms offers new possibilities to probe high-Tc physics, yet suffering challenges. Here we propose a novel scheme to realize the t-J mod...

In this analysis, we investigate hydrogen and pionic atoms subjected to Dirac and Klein-Gordon oscillators, respectively, in the global monopole spacetime. Through a purely analytical analysis, we determine solutions of bound state, in which we define the allowed energy values for the lowest energy state of both proposed systems. In addition to the...

The concept of non-Hermiticity has expanded the understanding of band topology, leading to the emergence of counter-intuitive phenomena. An example is the non-Hermitian skin effect (NHSE)1, 2, 3, 4, 5, 6–7, which involves the concentration of eigenstates at the boundary. However, despite the potential insights that can be gained from high-dimension...

The effect of finite nuclear mass is investigated in coupled light matter systems in cavity quantum electrodynamics (cavity QED) using the Pauli-Fierz Hamiltonian. Three different systems, the He atom, the H$^-$ ion and the H$_2^+$ ion is investigated. There are small, but significant differences in the behavior of the binding energies as the funct...

Over the past decade, extensive research into single-atom catalysts (SACs) has revealed that the catalytic behavior of metal adatoms is highly dependent on how they interact with their support. A strong dependence on the local coordination environment has led to comparisons with metal-organic complexes, and there is growing excitement about the pot...

This research paper delves into the studies of the fire extinguishers with the combined supply of the foam-water extinguishing agents in an aerosol state used for the extinguishing simulated fires of "A" and "B" classes. The research was done using a mobile module with a 150-liter water tank and a pumping station equipped with a gasoline engine, an...

The fundamental characteristics of collective interactions in topological band structures can be revealed by the exploration of charge screening in topological materials. In particular, distinct anisotropic screening behaviors are predicted to occur in Dirac nodal line semimetals (DNLSMs) due to their peculiar anisotropic low‐energy dispersion. Des...

In the pursuit of sustainable and clean energy sources, the development of efficient electrocatalysts for hydrogen evolution reaction has gained significant attention. In this work, we synthesized single-atom Fe-doped 1T MoS2 (sFe-1T/MoS2) nanosheets using a one-step hydrothermal method, harnessing the synergistic effects of iron-intercalation to e...

Hantzsch ester (HE) is a classic reductant used for single electron transfer (SET) and/or hydrogen atom transfer (HAT). However, there have been only a few examples involving the highly reducing properties of the photoexcited HE anion. One guiding idea, the installation of electron donor groups (EDGs) on the HE moiety to prepare super‐reductants, h...

We recently introduced the Alchemical Integral Transform (AIT), enabling the prediction of energy differences, and guessed an ansatz to parameterize space r in some alchemical change λ. Here, we present a rigorous derivation of AIT’s kernel K and discuss the parameterization r(λ) in n dimensions, i.e., necessary conditions, mathematical freedoms, a...

The material properties can be altered by the unintentional or intentional doping of non-metallic impurities within the grain boundaries (GBs) of nanocrystalline alloys. The segregation behavior and influence on the GB cohesion of non-metallic impurities X (X = B, H, P, N, O, S, and C) in Ni Σ11 [110] (113) GB with and without Re were investigated...

The title compound, [RuCl(C 6 H 6 )(C 14 H 10 N 2 )]BF 4 or [Ru(η ⁶ -benzene)( L )Cl] ⁺ BF 4 ⁻ [where L denotes the 2-(pyridin-2-yl)quinoline ligand], crystallizes in the monoclinic space group P 2 1 / c . The coordination environment around Ru II is best described as pseudo-octahedral, resembling the familiar half-sandwich ‘three-legged piano-stoo...

Whether the catalyst can realize the non‐CO pathway is the key to greatly improve the catalytic activity and stability of methanol oxidation reaction (MOR). It is feasible to optimize the reaction path selectivity by modifying organic ligands and constructing single‐atom systems. At the same time, heterogeneous metal nanosheets with atomic thicknes...

Here, we present an innovative approach to achieve Minisci‐type alkylation of cyclic N‐ketimines, enabling access to a diverse range of valuable alkylated sulfonyl ketimines via iron hydride hydrogen atom transfer. More than 35 examples are shown with a wide range of substrates. Additionally, this system is easy to operate and can be efficiently sc...

Controlling symmetrical or asymmetrical growth has allowed a series of novel nanomaterials with prominent physicochemical properties to be produced. However, precise and continuous size growth based on a preserved template has long been a challenging pursuit, yet little has been achieved in terms of manipulation at the atomic level. Here, a correla...

We theoretically investigate the tunneling of two-dimensional surface polaritons (2DSPs) through plasmonic nanoplates on atomically thin crystals. By developing an analytic model based on coupled-mode theory, we examine the tunneling efficiency as a function of the plate’s width and height. Our analysis reveals that the tunneling is mediated by eva...

Energi nuklir adalah sumber energi yang dihasilkan dari reaksi inti atom melalui proses fisi atau fusi nuklir. Artikel ini membahas berbagai jenis energi nuklir dan pemanfaatannya dalam kehidupan, termasuk di sektor energi, kesehatan, industri, pertanian, dan penelitian. Meskipun menawarkan keuntungan seperti efisiensi tinggi dan emisi karbon renda...

We introduce a class dynamical systems called $G$-systems equipped with a coupling operation. We use $G$-systems to define the notions of dependence (borrowed from dependence logic) and causality (borrowed from Pearl) for dynamical systems. As a converse to coupling we define decomposition or ``reducibility''. We give a characterization of reducibi...

We study the dynamic generation of persistent current by phase imprinting fermionic atoms in a ring geometry at zero temperature. Mediated by the pairing interaction, the Fermi condensate dynamically acquires a quantized current by developing azimuthal phase slips, as well as density and pairing-order-parameter depletions. Resorting to the Bogoliou...

Based on density functional theory calculations, this study analyzed the gas-sensing performance of Ti3C2Tx (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and C6H6 gas molecules. Firstly, stable structures of Ag- and Au-single-atom doped Ti3C2Tx (T=O, F, OH) surfaces were constructed and then HCHO and C6H6 gas molec...

Owing to their synergistic interactions, dual-atom catalysts (DACs) with well-defined active sites are attracting increasing attention. However, more experimental research and theoretical investigations are needed to further construct explicit dual-atom sites and understand the synergy that facilitates multistep catalytic reactions. Herein, we prec...

This review compiles data from 77 articles on the tribological properties of fluorinated carbons CFx. Covalent grafting of fluorine atoms improves the tribological properties. The C-F bonding plays a key role in reducing friction. The tribological stability of CFx, along with their ability to form protective films from the very first cycles, provid...

An unresolved cycling transition, such as the F g = 2 → F e = 1 transition of 85Rb for a type-II magneto-optical trap (MOT) in saturated absorption spectroscopy, is used for tunable offset locking using modulation-transfer spectroscopy (MTS), where tunability is based on the tuning-frequency resolution and range of an acousto-optic modulator. This...

The nature of the quantum mechanical LCAO-MO Mulliken-like description is analyzed in light of constructing basis function enfolded spaces. As a result, the concept of the chemical bond can transform into a collective functional structure, where one considers the whole set of molecular atoms plus enfolding centers as bearing the chemical bond in va...

A theoretical study, based on ab initio electronic structure calculation, is performed in a group of 16 pentacoordinate Dy-SIMs. Theoretical results provide a reasonable explanation of the observed SMM performance based on a concise criterion, i.e., the co-existence of long τQTM and high Ueff. To have the desired electronic structure favoring good...

This work deals with the key constituent behind the existence of superfluid states in ultracold fermionic gases confined in a harmonic trap in 2D, namely, the formation of Cooper pairs in the presence of a Fermi sea in inhomogeneous confinement. For a set of finite-range models representing particle–particle interaction, we first ascertain the simu...

The chemistry of low-valent bismuth compounds has recently unlocked new concepts in catalysis and unique electronic structure fundamentals. In this work, we describe the synthesis and characterization of a highly reduced bismuth salt featuring a cationic core based on three contiguous Bi(I) centres. The triatomic bismuth-based core exhibits an elec...

It is well established that a number of techniques, including applied electric fields, interfacial engineering, structural torsion, and doping, can modulate the geometric and electronic structures of materials, thereby enhancing their photoelectronic properties in two-dimensional (2D) halide perovskites. Among these strategies, doping has proven to...

A new approach to stripping surface layers from ceramics with fast atoms is proposed. The existing beam sources do not allow for a stripping rate of more than a few µm/h to be achieved. Usually, an increase in the etching rate is associated with growing flux density and energy of fast atoms, which can heat the parts of the beam source up to an inad...

We investigate the superradiance of two-level target atoms (TAs) coupled to a photonic waveguide, demonstrating that the scaling of the superradiance strength can be controlled on demand by an ensemble of control atoms (CAs). The scaling with respect to the number of TAs can be lower, higher, or equal to the traditional Dicke superradiance, dependi...

In the superradiance phenomenon, a collection of non-interacting atoms exhibits collective dissipation due to interaction with a common radiation field, resulting in a non-monotonic decay profile. This work shows that the dissipative dipolar-coupled systems exhibit an identical collective dissipation aided by the nonsecular part of the dipolar coup...