Number Of Atoms Research Articles

Photoluminescent Lanthanide(III) Complexes Based on 2-[((4-Chlorophenyl)amino)methylene]-5,5-dimethylcyclohexane-1,3-dione

Five coordination compounds of the general formula [LnL2(NO3)3]n (Ln3+ = Eu (I), Sm (II), Tb(III), Dy (IV), and Gd (V)) are synthesized from 2-[((4-chlorophenyl)amino)methylene]-5,5-dimethylcyclohexane-1,3-dione (L). The crystal structures of the ligand and complex III are determined by X-ray diffraction (XRD) of single crystals (CIF files CCDC nos. 2298715 (L) and 2298716 (III)). Complex III is polymeric due to the bidentate-bridging coordination of the ligand by the oxygen atoms of the cyclohexanedione fragment, and the coordination number of the central atom is ten. According to the phase XRD data, all synthesized polycrystalline compounds are isostructural to the single crystals of complex III. The photoluminescence properties of the ligand and coordination compounds in the polycrystalline state are studied. The energy transfer from the ligand to lanthanide(III) ion is shown to proceed via the “antenna” mechanism in the case of the europium(III), samarium(III), and terbium(III) compounds. Among the series of the complexes, the highest quantum yield is observed for compound I (21.9%), and the sensibilization efficiency of the europium(III) complex is 43.5%.

Topological Characterization of Coronoid Structures via Valency Based Topological Indices.

The number of atoms producing a bond with an atom a in a molecular structure (graph) is regarded as the valency of a. A number of molecular structures have been topologically characterized via a large number of valency-based topological indices, which correlate certain physio-chemical properties like boiling point, stability, strain energy, and many more chemical compounds. Our intention is to perform the topological characterization of primitive coronoid structures initially on the base of seven different valency-based topological indices. Fundamentally, our purpose is to provide the universal formula by using the topological characterization of any primitive coronoid structures with any valency-based topological index. The technique of atom-bonds partitions according to the valency of atoms besides counting principals are used to find the results. Exact values of valency-based topological index, namely the Randic index, sum connectivity index, harmonic index, atom bond connectivity index, geometric arithmetic index, forgotten index, and symmetric division index are calculated coronoid structures initially constructed with at most three benzene lyres. All these indices are valency-dependent structural invariants that have been used to elaborate several chemical properties of compounds of the structure. Moreover, we provide the general formula to compute any valency-based topological index for any type of coronoid structure constructed with any number of benzene lyres.

Reinforcement learning in cold atom experiments

Cold atom traps are at the heart of many quantum applications in science and technology. The preparation and control of atomic clouds involves complex optimization processes, that could be supported and accelerated by machine learning. In this work, we introduce reinforcement learning to cold atom experiments and demonstrate a flexible and adaptive approach to control a magneto-optical trap. Instead of following a set of predetermined rules to accomplish a specific task, the objectives are defined by a reward function. This approach not only optimizes the cooling of atoms just as an experimentalist would do, but also enables new operational modes such as the preparation of pre-defined numbers of atoms in a cloud. The machine control is trained to be robust against external perturbations and able to react to situations not seen during the training. Finally, we show that the time consuming training can be performed in-silico using a generic simulation and demonstrate successful transfer to the real world experiment.

Electronic Properties of Monolayer Graphene with Doping of Nitrogen Atom: A Density Functional Theory Study

Abstract As a material that has been widely researched, graphene is certainly interesting because it has many unique features. In its development, graphene is very promising as an optoelectronic material. However, in theory, graphene has obstacles in its development because its band gap position is zero. With various modifications in opening the band gap so that it does not have a value of zero. In the current research, structural modifications were carried out on graphene layers by doping with a number of Nitrogen atoms. The modeling was carried out using graphene with a supercell size of 4 x 4 x 1. Our calculations are based on Density Functional Theory using the PBE – GGA function for potential exchange correlation. The result is the Fermi level shifting and emergence of magnetic moment through doping with Nitrogen atoms. The results obtained certainly open up opportunities for the development of graphene.

Hydrogen activation and surface exchange over La0.8Sr0.2Ga0.8Mg0.2O3-z

Hydrogen mass-transfer between molecular hydrogen and La0.8Sr0.2Ga0.8Mg0.2O3-z (LSGM) has been studied by means of hydrogen isotope exchange with gas phase equilibration. The measurements were carried out within a temperature range of 300–700 °C, with molecular hydrogen pressures of 100, 150 and 200 Pa. It was found that LSGM is capable of consuming hydrogen from the gas phase. The relative number of hydrogen atoms in the LSGM structure varied between 1 and 4 mol.%. The kinetics of hydrogen isotope redistribution revealed that the mass-transfer mechanism between molecular hydrogen in the gas phase and LSGM includes at least three steps. The first two relate to dissociative and associative/molecular adsorption of molecular hydrogen, while the third, identified as the rate-determining step in the exchange process, relates to hydrogen incorporation into LSGM structure. The kinetic and thermodynamic isotope effects of the exchange were estimated.

Strained Cu(111) surface can be catalytic efficient for C–C coupling in CO2 electrochemical reduction

It is well accepted that the Cu(100) surface is catalytic active for C–C coupling in CO2 reduction. However, the (100) surface is less active for the preceding CO* formation process and, most importantly, less stable than other surfaces. In this work, we investigate the relationship between catalytic effects and general factors such as coordination number and spacing (strain) of the Cu surface atoms. We find that the former affects the CO* formation only and the latter affects both the CO* formation and the subsequent C–C coupling. Among all the strained surfaces with larger atomic spacing, the more stable Cu(111) surface is extraordinary and outperforms Cu(100) and the high index surfaces for CO2 reduction to C2 on Cu.

Effect of alkyl chain length on the dielectric and electro-optical properties of graphene quantum dots doped cyanobiphenyl based nematic liquid crystals composites

The effects of alkyl chain length and doping of biocompatible/eco-friendly graphene quantum dots (GQDs) at 0.5 wt% on the dielectric and electro-optical properties of cyanobiphenyl (nCB, n = 5, 7) nematic liquid crystals (NLCs) are investigated using optical polarising microscope, electro-optical and dielectric spectroscopic techniques. Our results revealed that GQDs modulated the dielectric and electro-optical properties of nCB. Optical textural studies confirmed the uniform dispersion of GQDs in both NLCs (5CB and 7CB). The threshold voltage evaluated from voltage-dependent optical transmission was found to decrease by 16 % and 6 % in GQDs-5CB and GQDs-7CB composites compared to pure NLCs, respectively. The increment in birefringence by 2 % and 1.3 % and order parameter by 4 % and 0.6 % in GQDs composites with 5CB and 7CB, respectively was observed. Both transverse and longitudinal components of the dielectric permittivity (εˈ⊥ and εˈ∥) showed positive increments of 12 % and 5.4 % in GQDs-5CB composite as compared to pure 5CB. However, the increment was found to be 8.9 % and 4.1 % in GQDs-7CB composite. The GQDs-7CB composite exhibited fewer noticeable changes due to the stronger interaction between the molecules, as compared to GQDs-5CB composite. Our results showed that dispersion of GQDs and the number of carbon atoms ‘n’ in the alkyl chain of CB’s constituent molecules affects their properties, such as display parameters and mesophase stability of 5CB and 7CB homologues. Such GQDs-NLCs composites would be certainly useful in the tunable electrical and electro-optical devices.

A multi-level-variable correlated mechanistic model system for irradiation-induced multi-scale volume growths of U-10Mo/Zr dispersion nuclear fuels

Irradiation-induced volumetric deformations in dispersion nuclear fuels arouse a critical concern in nuclear fuel design. Utilizing the concepts from mesomechanics and homogenization, a multi-level-variable correlated mechanistic model system called the Dispersion Fuel Swelling Analysis Model System (DFSAMS) is developed for the irradiation-induced multi-scale volume growths of U-10Mo/Zr dispersion nuclear fuels. These models could directly correlate the macroscopic irradiation-induced volume growth strain with the dynamically varying multi-level information, including the obtained particle volume fractions, the current porosities of recrystallized zones of fuel grains, the macroscale porosities of fuel particles, the average numbers of fission gas atoms within fuel bubbles, the average bubble pressures and the macroscale pressures of fuel particles related to the macroscale hydrostatic pressures of dispersion fuels. The obtained theoretical results align favorably with finite element predictions and a diverse range of experimental data, demonstrating the effectiveness of the newly developed model system. It is indicated that: (1) the irradiation creep performance of the Zr matrix becomes the predominant factor influencing the macroscale volume growth deformations of U-10Mo/Zr dispersion fuels, due to the differed resistance to volumetric deformations of U-10Mo particles; (2) the as-fabricated bubbles of fuel particles will gradually decrease in size under the macroscale hydrostatic pressures due to the irradiation creep deformations occurring in the surrounding solid skeleton, contributing negatively to the macroscale volumetric expansion of U-10Mo/Zr dispersion fuels, especially in cases with higher initial porosity. The important theoretical models are supplied here for efficient numerical simulation of the irradiation-induced thermal-mechanical coupling behaviors in U-10Mo/Zr dispersion fuel elements.

Modulating the carbon chain length of organic phosphine for the selective Au(I) recovery from a copper-ammonia-thiosulfate leaching solution

The selective recovery of gold ions from gold leaching solutions limits the industrial application of the copper-ammonia (Cu2+–NH3)-thiosulfate system. Here, the influence of the carbon chain length of organic phosphines on the selective recovery of gold ions was studied, and an extractant (trihexylphosphine, THP) that is suitable for the selective recovery of gold ions from a Cu2+–NH3-thiosulfate leaching solution was screened. The selectivity of organic phosphines with different carbon chain lengths for gold ions was C8 = C6 > C4 > C3 > C2, and when the number of carbon atoms in a single carbon chain was at least six, the selective recovery of gold ions from the Cu2+–NH3-thiosulfate solution was realized. THP completely recovered low concentration gold ions (6.73 mg/L) in the Cu2+–NH3-thiosulfate gold leaching solution regardless of the pH. The mechanism of gold ion extraction into the organic phase mainly involved ligand exchange between THP and [Au(S2O3)2]3−. Job’s method and density functional theory calculations confirmed that the composition ratio of the complex formed by THP and Au was 2:1 at the practical and theoretical levels, respectively. Finally, Multiwfn and VMD were used to visually predict the possible reaction sites in THP. This study provides an exact method for the selective recovery of gold ions from thiosulfate-based gold leaching solutions, which will promote the development of thiosulfate-based gold leaching systems

Structural basis of selective beta-carotene binding by a soluble protein

β-carotene (BCR) is the most abundant carotenoid, a colorant, antioxidant, and provitamin A. The extreme hydrophobicity of this hydrocarbon requires special mechanisms for distribution in aqueous media, including water-soluble carotenoproteins. However, all known carotenoproteins prefer oxygenated carotenoids and bind BCR inefficiently. Here, we present the crystal structure of the BCR-binding protein (BBP) from gregarious male locusts, which is responsible for their vivid yellow body coloration, in complex with its natural ligand, BCR. BBP forms an antiparallel tubular homodimer with α/β-wrap folded monomers, each forming a hydrophobic 47Å long, coaxial tunnel that opens outward and is occupied by one s-cisC6-C7, all-trans BCR molecule. In the BCR absence, BBP accepts a range of xanthophylls, with reduced efficiency depending on the position and number of oxygen atoms, but rejects lycopene. The structure captures a pigment complex with a Takeout 1 protein and inspires potential applications of BBP as a BCR solubilizer.

Coarse-grained molecular dynamic model and wettability simulation of graphite materials

Although progress has been made in high-performance computing, there are still limitations on temporal and spatial scales of molecular dynamic calculations. A major issue in molecular dynamic (MD) simulations is the computational cost, and coarse-grained methods can save computational costs and accelerate calculations by reducing the degrees of freedom in the system. This method takes a selected group of representative atoms in the atomic microstructure as a bead and uses the proportional relationship of atomic scale atomic potentials in MD simulation to define the interaction between beads and solve the motion equation of beads. This article proposed a coarse-grained potential for graphite based on the modification of Airebo potential, with an n3: 1 mapping, and established a corresponding n3: 1 coarse-grained model, where one bead represents the number of n3 atoms. The results indicated that the coarse-grained model well reflected the basic thermal and mechanical properties of graphite. In addition, this article also proposed a coarsening method for the Lennard–Jones (L–J) potential function parameters and established a coarse-grained wetting model with n = 2. The results indicate that the coarse-grained wetting model can effectively predict the wetting performance of copper droplets on graphite in only 60% of the time using the all-atom model. The coarsening potential function and model proposed in this article are also applicable to graphite with rough surfaces. It can be anticipated that coarse-grained molecular dynamics methods will have more applications in the future, as they can handle large-scale calculations more quickly.

Structural determinants of parabens in inhibiting human and rat gonadal 3β-hydroxysteroid dehydrogenase

This study delved into the impacts of 10 parabens on the activity of human and rat gonadal 3β-hydroxysteroid dehydrogenase (3β-HSD) within human KGN cell and rat testicular microsomes, as well as on the secretion of progesterone in KGN cells and the inhibitory potency was compared between human and rats. Intriguingly, the outcomes revealed that ethyl, propyl, butyl, hexyl, heptyl, nonyl, phenyl, and benzyl parabens displayed varying IC50 values for human 3β-HSD2, from 4.15 to 139.96 μM, demonstrating characteristics of mixed inhibitors. Notably, within KGN cells, all examined parabens, excluding nonyl and phenyl parabens, significantly inhibited progesterone secretion at 5–50 μM. In the case of rats, the IC50 values for these parabens on gonadal 3β-HSD1 fluctuated between 7.15 and 110.76 μM, likewise functioning as mixed inhibitors. Through docking analysis, it was proposed that most parabens effectively bind to NAD+ and/or steroid binding site. Moreover, bivariate correlation analysis unveiled an inverse correlation between IC50 values and structural characteristics such as LogP, molecular weight, heavy atom number, and carbon number within the alcohol moiety of parabens. 3D-QSAR elucidated pivotal regions, comprising hydrogen bond donor, hydrogen bond acceptor, and hydrophobic region, with the most potent inhibitor nonyl paraben engaging with all regions, while the weakest inhibitor ethyl paraben interacted with the regions except for the hydrophobic region. In conclusion, this investigation underscored the inhibitory effects imparted by several parabens on both human and rat gonadal 3β-HSD activity, with their inhibitory potency being modulated by aspects of hydrophobicity and carbon chain length.

Influence of enhanced Laves phase shape and distribution on atomic-scale frictional wear mechanisms in nickel-based single crystal alloys

This study aims to simulate the influence of different shapes and distribution states of Laves phases on the friction-wear behavior of nickel-based alloys using molecular dynamics (MD). The investigation systematically examined the mechanical properties, friction coefficient, number of worn atoms, dislocations, temperature, and other micro-deformation behaviors of materials incorporating horizontally and vertically distributed short rod-shaped, spherical, and short strip-shaped Laves phases. The presence of the Laves phase significantly impedes temperature transfer, defect motion, and atomic displacement in the workpiece, resulting in reduced dislocation glide rate and shorter average dislocation lengths. High dislocation densities accumulate at the Laves/γ phase interface, enhancing surface wear resistance. The short rod-shaped Laves phase, due to its large surface area at the Laves/γ interface, impedes defect motion more effectively than spherical and short strip-shaped phases. dislocation tangle, higher friction force, fewer worn atoms, a higher friction coefficient, and improved wear resistance. However, vertically distributed short strip-shaped and short rod-shaped Laves phases exhibit less effective defect interaction, resulting in increased wear and significant deformation. The spherical Laves phase, with its geometric symmetry, shows consistent wear resistance regardless of distribution state. Short rod-shaped Laves phase provides the best reinforcement due to its effective defect motion impedance, while the spherical Laves phase offers stable performance across different distribution states, making it the most suitable shape for Laves phase reinforcement.

Thermal Melting of a Vortex Lattice in a Quasi-Two-Dimensional Bose Gas.

We report the observation of the melting of a vortex lattice in a fast rotating quasi-two dimensional Bose gas, under the influence of thermal fluctuations. We image the vortex lattice after a time-of-flight expansion, for increasing rotation frequency at constant atom number and temperature. We detect the vortex positions and study the order of the lattice using the pair correlation function and the orientational correlation function. We evidence the melting transition by a change in the decay of orientational correlations, associated with a proliferation of dislocations. Our findings are consistent with the hexatic to liquid transition in the Kosterlitz, Thouless, Halperin, Nelson, and Young scenario for two-dimensional melting.

Performance of antenna-based and Rydberg quantum RF sensors in the electrically small regime

Rydberg atom electric field sensors are tunable quantum sensors that can perform sensitive radio frequency measurements. Their qualities have piqued interest at longer wavelengths where their small size compares favorably to impedance-matched antennas. Here, we compare the signal detection sensitivity of cm-scale Rydberg sensors to similarly sized room-temperature electrically small antennas with active and passive receiver backends. We present and analyze effective circuit models for each sensor type, facilitating a fair sensitivity comparison for cm-scale sensors. We calculate that contemporary Rydberg sensor implementations are less sensitive than unmatched antennas with active amplification. However, we find that idealized Rydberg sensors operating with a maximized atom number and at the standard quantum limit may perform well beyond the capabilities of antenna-based sensors at room temperature, the sensitivities of both lying below typical atmospheric background noise.

The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory

The conventional method of producing hydrogen does not promote sustainable development and gravely damages the environment. Nevertheless, this paper studies investigate the connection between the magic numbers (4, 10, 17) and the reactions of Ben (n = 14–17) clusters splitting H2O to produce H2 as well as the reaction mechanism, solving the environmental pollution problem. This experiment reveals the mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters using the PBE0 functional and the def2-TZVP basis, which is based on density functional theory. We have plotted the energy gap diagrams, interaction region indicator diagrams, and density of state diagrams of Ben (n = 14–17) clusters in order to explore the intermolecular interactions and energy changes that occur during the adsorption and desorption of water molecule and clusters. The findings demonstrate that the reactions of Ben (n = 14–17) clusters splitting H2O to produce H2 is releasing energy. The Ben (n = 14–17) clusters have the best hydrogen evolution efficiency when the number of atoms is near the magic number.

Molecular Dynamics Simulation of PAHs Generated from Rubber Pyrolysis

The rapid expansion of the automotive industry has posed challenges for the waster tire rubber sector. Pyrolysis, as a prominent method for waster rubber treatment, inevitably produces polycyclic aromatic hydrocarbons (PAHs), which serve as precursors to dioxins and exhibit high toxicity. This study utilizes molecular dynamics simulations to investigate the thermal decomposition of rubber macromolecules and the subsequent formation of PAHs. Initially, an overall simulation of the pyrolysis process is conducted to analyze the evolution of pyrolysis products. The pyrolysis of rubber involves sequential decomposition and polymerization, with the evolutionary analysis of the decomposition products with various numbers of carbon atoms used to validate this process. Subsequently, the factors influencing PAH formation are examined and assessed. Temperature elevation enhances rubber pyrolysis, while the maturity of PAH molecules is linked to oxygen levels. The introduction of hydrogen or hydroxyl groups can partially impede PAH generation. This investigation elucidates the mechanisms governing PAH generation during rubber pyrolysis, with the goal of aiding in the effective regulation of PAHs in waster rubber pyrolysis.

Activity of CeO2(111) supported Mnx(x = 1–6) for electrochemical N2 reduction reaction: Insights from density functional theory

It is challenging to realize an efficient nitrogen reduction reaction (NRR) under mild conditions, which suffers from low ammonia yield and low Faraday efficiency due to the extremely stable NN triple bond of N2 as well as competitive hydrogen evolution reaction. In this work, the NRR reactivity of Mnx(x= 1–6) clusters supported on CeO2(111) (Mnx(x = 1–6)/CeO2(111)) was systematically investigated using density functional theory. A volcanic relationship between the limiting potential of NRR on Mnx(x = 1–6)/CeO2(111) and the atom number of Mnx was found. Mn3/CeO2(111) shows the highest activity for NRR with a limiting potential of -0.36, -0.55 and -0.53 V along distal, alternating and enzymatic reaction pathway, respectively. Its high activity is attributed to the triangular geometry and optimal average number of electrons every Mn transferred from Mn3 to CeO2(111), which leads to the strong N2 activation and the stabilization of nitrogen-containing intermediates. Also, Mn3/CeO2(111) exhibits a high NRR selectivity by hindering H adsorption and a high thermal stability at both 298 and 773 K, suggesting its promising potential as effective NRR catalyst. This work provides new insights into the rational design of single cluster catalysts.

First-principles study of Na adsorption and diffusion over substitutionally doped antimonene

The storage of the colossal amount of energy is the eminent research area for the era of eternal need of energy. Sodium-ion (Na-ion) battery emerged as an appropriate alternative to fulfil this. Here, we investigate the functionalities of doped antimonene monolayer (with Ge, Se, Sn and Te atom) as an anode material for Na-ion battery using First-principles Density Functional Theory (DFT) approach. The adsorption and diffusion of Na over the substitutionally doped antimonene is well supported thermodynamically with an adsorption energy of range −2.3 eV to −2.8 eV and minimum activation energy of range 0.1 eV to –0.8 eV. The conductivity of doped antimonene increases with the number of Na atoms adsorbed over it as seen by bandstructure, density of states (DOS) and electron difference density (EDD) plots. Inhomogeneities and structural disturbances were absent during adsorption and diffusion indicating a robust electrode material. The outcomes predict that the doped antimonene monolayer can be a potential candidate for Na-ion battery anode material application.

Novel Determination of Functional Groups in Partially Acrylated Epoxidized Soybean Oil.

The acrylation degree of vegetable oils plays a relevant role in determining the mechanical properties of the resulting polymers. Both epoxide and acrylate functionalities participate in polymerization reactions, producing various types of chemical bonds in the polymer network, which contribute to specific properties such as molecular size distribution, crosslinking degree, and glass transition temperature (Tg). The accurate identification of epoxide and acrylated groups in triglyceride molecules helps to predict their behavior during the polymerization process. A methodology based on analytical spectrometric techniques, such as direct infusion, mass spectrometry with electrospray ionization, and ultra-high-performance liquid chromatography, is used in combination with FTIR and 1H NMR to characterize the epoxy and acrylic functionalities in the fatty chains with different numbers of carbon atoms of partially acrylated triglycerides obtained by a non-catalytic reaction.