Electron Distribution Research Articles

In-Situ Constructing N,S-Codoped Carbon Heterointerface for High-Rate Cathode of Sodium-Ion Batteries.

Na3V2(PO4)3 (NVP) is considered one of the promising choices for cathodes of sodium-ion batteries, but the poor conductivity resulted inferior rate performance limited the practical development of NVP cathodes. In this study, we successfully synthesized N/S dual-atom doped carbon coatings in situ through a simple one-step solid-state sintering method. The uniformly coated carbon layer can inhibit the agglomeration and growth of active materials during the sintering process, shorten the Na+ migration path, and increase the contact area with the electrolyte, thus facilitating rapid Na+ migration. Notably, the doping of N elements can alter the electron distribution of carbon coating, enhancing electron conductivity. Furthermore, the introduction of S elements in the carbon layer can induce the formation of stable C-S-C bonds in the molecular layer, expanding the interlayer spacing, which is beneficial for Na+ transport and storage. Therefore, the modified NVP@NSC composite provides a high specific capacity of 90.3 mAh g-1 at a rate of 20 C, with a capacity retention rate of 94.4% after 8000 cycles, demonstrating excellent stability at high current densities. Moreover, the full cell exhibits remarkable electrochemical performance at 5 C. This research contributes to the practical development of NVP cathodes.

Cross-calibration and first vertical ECE measurement of electron energy distribution in the TCV tokamak

Abstract This paper describes the first vertical electron cyclotron emission measurement of non-thermal electron distributions in the Tokamak à Configuration Variable. These measurements were conducted in runaway electron scenarios and in the presence of electron cyclotron current drive. Measured intensities of linearly polarized X- and O-mode radiation from fast electrons allow the analysis of the energy distribution. The measurements were made possible through the creation of an operational regime for the diagnostic that is free of thermal background radiation, in relaxed electron density operations. This operational regime notably enables the cross-calibration of the diagnostic system, relying on thermal plasma measurements and modeling with the ray-tracing code SPECE.

Calculating a perturbation of a plasma layer by an electric field

The paper presents the results of solving a boundary value problem for a system of two integro-differential equations that simulate the action of an external electric field on a plasma layer. This system is an implication of the Boltzmann–Maxwell equations, and the physical meaning of the sought functions is the strength of a self-consistent electric field and perturbation of the electron distribution density. The solution of the problem is constructed using the theories of Fourier transform of generalized functions and singular integral equations with the Cauchy kernel. The dependence of the solution on the frequency of the external field is studied.

Exploring the Correlation Between the Molecular Structure and Biological Activities of Metal–Phenolic Compound Complexes: Research and Description of the Role of Metal Ions in Improving the Antioxidant Activities of Phenolic Compounds

We discussed and summarized the latest data from the global literature on the action of polyphenolic antioxidants and their metal complexes. The review also includes a summary of the outcomes of theoretical computations and our many years of experimental experience. We employed various methods, including spectroscopy (FT-IR, FT-Raman, NMR, UV/Vis), X-ray diffraction, thermal analysis, quantum calculations, and biological assays (DPPH, ABTS, FRAP, cytotoxicity, and genotoxicity tests). According to our research, the number and position of hydroxyl groups in aromatic rings, as well as the delocalization of electron charge and conjugated double bonds, have a major impact on the antioxidant effectiveness of the studied compounds. Another important factor is metal complexation, whereby high ionic potential metals (e.g., Fe(III), Cr(III), Cu(II)) enhance antioxidant properties by stabilizing electron charge, while the low ionic potential metals (e.g., Ag(I), Hg(II), Pb(II)) reduce efficacy by disrupting electron distribution. However, we observed no simple correlation between ionic potential and antioxidant capacity. This paper gives insights that will aid in identifying new, effective antioxidants, which are vital for nutrition and the prevention of neurodegenerative illnesses. Our results outline the connections between biological activity and molecular structure, offering a foundation for the methodical design of antioxidants. Our review also shows in detail how we use various complementary methods to assess the impact of metals on the electronic systems of ligands. This approach moves beyond the traditional “trial and error” method, allowing for the more efficient and rational development of future antioxidants.

Monte Carlo modeling of the origin of contaminant electrons on a 0.5T bi-planar Linac-MR.

In the last decade, hybrid linear accelerator magnetic resonance imaging (Linac-MR) devices have evolved into FDA-cleared clinical tools, facilitating magnetic resonance guided radiotherapy (MRgRT). The addition of a magnetic field to radiation therapy has previously demonstrated dosimetric and electron effects regardless of magnetic field orientation. This study uses Monte Carlo simulations to investigate the importance and efficacy of the magnetic field design in mitigating surface dose enhancement in the Aurora-RT, focusing specifically on contaminant electrons, their origin, and energy spectrum. The Aurora-RT 0.5 T Biplanar Linac-MR device was modeled using the BEAMnrc package using the updated EM macros, a magnetic field map generated from Opera 3D. Simulation generated phasespace data at the distal side of the first magnetic pole plate (89cm) and at machine isocenter (120cm) were analyzed with respect to electron energy spectra and electron creation origins, both with and without the static magnetic field. The presence of the main magnetic field was verified to affect the origin and distribution of contaminant electrons, removing them from the air column up to 60cm from the target, and focusing them along the CAX within the region below. Analysis of the remaining electron energy fluence reveals the net removal of electrons with energies>2 MeV and generation of electrons with energies<2 MeV in the presence of the static magnetic field as compared to no magnetic field. Moreover, in the presence of the magnetic field the integral energy contained in the contaminant electrons increases from 89cm to isocenter but is still 15% less overall than the integral energy contained in contaminant electrons without the magnetic field. This study provides an analysis of contaminant electrons in the Aurora-RT 0.5 T Linac-MR, emphasizing the role of magnetic field design in successfully minimizing electron contaminants.

Triggering Ion Diffusion and Electron Transport Dual Pathways for High Efficiency Electrochemical Li+ Extraction.

Efficient electrochemical Li+ adsorption holds significant promise for lithium extraction, while the mismatched rate between Li+ diffusion and electron transport within the electrode material impedes the electrochemical activity and restricts the adsorption efficiency. To address this challenge, herein, we rationally design and integrate the ion and electron dual-conducting poly(vinyl alcohol)-polyaniline (PVA-PANI) copolymer (CP) within the H1.6Mn1.6O4 (HMO) electrode matrix to facilitate Li+ diffusion and electron transport. The Li+ diffusion coefficient (DLi+) increased from 3.03 × 10-10 to 5.92 × 10-10 cm2/s, while the charge transfer resistance (Rct) decreased from 53.73 to 29.57 ohm. Consequently, the HMO@CP electrode exhibits superior adsorption kinetics and a state-of-the-art high adsorption capacity of up to 49.48 mg/g. Comprehensive mechanistic studies reveal that the negatively charged hydroxyl groups (-OH) in PVA accelerate Li+ diffusion and that the conjugated structure and redox-active quinoid sites in PANI offer denser electron distribution and promote electron transport. This synergistic effect in CP significantly enhanced Li+ diffusion and electron transport, leading to electrochemical activity and adsorption efficiency. Our work highlights the critical role of simultaneously regulating the ion diffusion and electron transport dual pathways for optimizing Li+ adsorption performance and inspires development of the next generation electrochemical adsorption electrodes.

Synthesis, Characterization, and Therapeutic Potential of Novel Schiff Base Metal Complexes: Nickel(II) and Copper(II) Complexes Based 2‐[(2‐Chloroquinolin‐3‐yl)methylidene]aminobenzenethiol (CQAT)

ABSTRACTThis research focused on the design and comprehensive characterization of two novel transition metal complexes derived from the symmetrical Schiff base 2‐[(2‐chloroquinolin‐3‐yl)methylidene]aminobenzenethiol (CQAT), coordinated with nickel(II) (NiCQAT) and copper(II) (CuCQAT) ions. The structural elucidation of these complexes was achieved through a range of advanced analytical techniques. Thermal analysis revealed the stability and decomposition patterns of the complexes, supporting the identification of their coordination geometries. The collective data indicated that both NiCQAT and CuCQAT complexes adopt octahedral coordination, with the specific formulas [Ni(CQAT)2(H2O)2] and [Cu(CQAT)2(H2O)2], respectively. To complement the experimental findings, density functional theory (DFT) calculations were employed. These theoretical calculations confirmed the proposed molecular structures and provided detailed insights into key quantum chemical parameters, such as HOMO–LUMO energies, molecular orbitals, and electronic distributions, which are crucial for understanding the complexes' reactivity and stability. Furthermore, extensive in vitro biological evaluations were conducted to assess the anti‐inflammatory and antioxidant properties of the synthesized complexes. These assays demonstrated that both NiCQAT and CuCQAT exhibited significantly enhanced bioactivity compared to the free CQAT ligand, suggesting a synergistic effect of metal coordination on the ligand's biological efficacy. To further explore the mode of action, molecular docking studies were performed targeting two key proteins—human cyclooxygenase‐2 (PDB ID: 5IKT) and human peroxiredoxin 2 (PDB ID: 5IJT). The docking simulations provided valuable insights into the binding affinities, interaction energies, and key amino acid residues involved in the binding process, offering a molecular‐level understanding of their potential biological mechanisms. The findings from these multidisciplinary studies highlight the therapeutic potential of CQAT and its nickel and copper complexes, positioning them as promising candidates for further development in the field of medicinal chemistry.

Understanding and Mastering Multiphysical Fields Toward Dendrite‐Free Aqueous Zinc Batteries

AbstractAqueous zinc batteries (AZBs) have emerged as promising candidates for next‐generation grid‐scale energy storage due to their excellent safety, environmental friendliness, and abundance of Zn metal. However, undesired dendrite growth on Zn anodes, resulting from uneven Zn plating/stripping, leads to poor durability and low Coulombic efficiency, posing significant challenges for the practical application of AZBs. Multiple physical fields, the intrinsic driving force governing the distribution of electrons and ions, significantly impact Zn deposition behavior. The underlying mechanisms and regulation strategies related to this phenomenon has not been fully reviewed. This comprehensive review focuses on revealing the key physical fields influencing Zn deposition (including ionic flux, electric field, stress field, and temperature field) and summarizes the most effective control methods. Each approach is thoroughly scrutinized, highlighting its operational mechanisms, benefits, and limitations. Furthermore, the challenges and potential pathways for developing durable Zn anodes are outlined. Through in‐depth analysis of the influences of multiphysical fields on Zn deposition behavior, this review sets the foundation for enhancing the performance of Zn anodes, thereby supporting the advancement of Zn batteries commercialization.

Electron Acceleration in Magnetic Islands in Quasi-parallel Shocks

We report new theories and simulations for electron acceleration in magnetic islands generated by magnetic reconnection in the shock turbulence in a quasi-parallel shock, using a 2 and 1/2 dimensional particle-in-cell simulation. When an island is moving, unmagnetized electrons are accelerated by the Hall electric field pointing toward the island center. In a stationary island, some electrons are energized by “island betatron acceleration” due to the induction electric field when the island core magnetic field changes with time. In the simulation, almost all of the high-energy electrons in the shock transition region that show a power-law distribution are accelerated in ion-skin-depth-scale magnetic flux ropes, and about half of them are accelerated by the Hall electric field and island betatron acceleration. These mechanisms can produce a power-law electron distribution, and also inject electrons into the diffusive shock acceleration. The mechanisms are applicable to quasi-parallel shocks with high Alfvén Mach numbers (M A > 10), including planetary bow shocks and shocks in astrophysical objects such as supernova remnants.

Exploring Unconventional Electron Distribution Patterns: Contrasts Between FeSe and FeSe/STO Using an Ab Initio Approach

For more than a decade, the unusual distribution of electrons observed in ARPES (angle-resolved photoemission spectroscopy) data within the energy range of ~30 meV to ~300 meV below the Fermi level, known as the ARPES energy range, has remained a puzzle in the field of iron-based superconductivity. As the electron–phonon coupling of FeSe/SrTiO3 is very strong, our investigation is centered on exploring the synergistic interplay between spin-density waves (SDW) and charge-density waves (CDW) with differential phonons at the interface between antiferromagnetic maxima and minima under wave interference. Our analysis reveals that the synergistic energy is proportional to the ARPES energy range, as seen in the comparison between FeSe and FeSe/SrTiO3. This finding may suggest that the instantaneous interplay between these intricate phenomena may play a role in triggering the observed energy range in ARPES.

Enhancing the Filler Utilization of Composite Gel Electrolytes via In Situ Solution-Processable Method for Sustainable Sodium-Ion Batteries.

The composite gel electrolyte (CGE), which combines the advantages of inorganic solid-state electrolytes and solid polymer electrolytes, is regarded as the ultimate candidate for constructing batteries with high safety and superior electrode-electrolyte interface contact. However, the ubiquitous agglomeration of nanofillers results in low filler utilization, which seriously reduces structural uniformity and ion transport efficiency, thus restricting the development of consistent and durable batteries. Herein, a solution-processable method to in situ construct CGE with high filler utilization is introduced. The homogeneous metal-organic framework fillers contribute to uniform ionic and electronic filed distribution, realizing a stable electrode-electrolyte interface. Consequently, the CGE with high filler utilization achieves an ultra-long lifespan of 10000 cycles with a capacity retention of 80.2%. This work provides guidance for constructing high-performance CGEs in electrochemical energy-storage devices.

Synchrotron-driven Instabilities in Relativistic Plasmas of Arbitrary Opacity

Recent work has shown that synchrotron emission from relativistic plasmas leads the electron distribution to form an anisotropic ring in momentum space, which can be unstable to both kinetic and hydrodynamic instabilities. Fundamental to these works was the assumption that the plasma was optically thin, allowing all emitted radiation to escape. Here, we examine the behavior of these instabilities as the plasma becomes more optically thick. To do this, we extend a recently developed Fokker–Planck operator for synchrotron emission and absorption in mildly relativistic plasmas to ultrarelativistic plasmas. For a given set of plasma parameters, photons emitted by higher-energy electrons tend to be higher frequency, and thus more easily escape the plasma. As a result, the ratio of the photon emission rate (radiative drag) to absorption rate (radiative diffusion) for a given electron is extremely energy dependent. Given this behavior, we determine the critical parameters that control the opacity, and show how the plasma gradually transitions to become more isotropic and stable at higher opacity.

Possible Superconductivity for Layered Metal Boride Carbide Compounds MB2C2 (M = Alkali, Alkaline-Earth, or Rare-Earth Metals).

The possible emergence of superconductivity in layered metal boride carbide compounds MB2C2 (M = Sc, Y, Be, Ca) was investigated using density functional theory calculations upon the topology of a boron-carbon network and the nature of the metal. ScB2C2 and YB2C2 show metallic and superconductive properties with low critical temperatures (Tcs). The semiconducting BeB2C2 compound may show superconductivity upon carrier doping with a high Tc of 47.8 K by hole doping─comparable to the structurally related MgB2 superconductor─but with a low Tc by electron doping. In contrast, the semiconducting CaB2C2 compound is predicted to be a superconductor by hole and electron doping but with low Tcs. These differences arise from the spatial distribution of electrons at the Fermi level. For compounds with low Tcs, electrons at the Fermi level are localized primarily on B and C π states perpendicular to the BC layers, experiencing minimal influence from atomic oscillations and resulting in weak electron-phonon interactions. Conversely, for a high Tc, electrons are found in σ-bonding states, leading to strong electron-phonon interactions. Electrons at the Fermi level in boron-carbon σ-bonding states seem to be a prerequisite to expect high Tc superconductivity in this kind of compound.

Coordination Compound Derived Co9S8 Supported on Nitrogen and Sulfur Co‐Doped Porous Carbon for Oxygen Reduction Reaction

AbstractCobalt sulfide, a class of metal chalcogenide with tunable electronic structure and component distribution, has attracted considerable interest in renewable energy conversion and utilization. In this work, we report a facile, efficient and scalable method to synthesize Co9S8 supported on nitrogen and sulfur co doped porous carbon (Co9S8/N,S‐PC) hybrid from the annealing treatment of a coordination compound assembled by 2‐mercaptobenzimidazole, 4,4‐bipyridine and cobalt salt. The heteroatom of organic ligand could efficiently tune the electronic properties of Co9S8 nanoparticles and well‐designed carbon. Meanwhile the interaction of organic ligands provides a platform for the high dispersion of Co9S8. Owing to the synergetic effect, the Co9S8/N,S‐PC catalyst shows an admirable oxygen reduction reaction (ORR) activity with the E1/2 of 0.804 V vs. RHE, together with good durability, and tolerance to methanol poisoning in alkaline media.

In-silico Study of Molecular Docking and Dynamics Simulations for N-Substituted Thiazolidinones Derived from (R)-Carvone Targeting PPAR-γ Protein: Synthesis and Characterization

In this article, we have selected the monoterpene (R)-carvone combined with thiazolidinone as scaffold. Moreover, this study details the synthesis, characterization, and theoretical analysis of novel (R)-Carvone-thiazolidinone-N-substituted derivatives, sourced from natural (R)-Carvone. The compounds were identified using HRMS, and 1H- and 13C-NMR spectral data. A theoretical analysis provided insights into the stability observed experimentally. The local electronic properties and topological features of two compounds 3 and d were studied using the Multiwfn tool and CrystalExplorer software. Specifically, the electron localization function, localized orbital locator and average local ionization energy were mapped to explore electron distribution, while interaction region indicator was used to analyze intermolecular interactions. An in silico docking study was conducted on the PPAR-γ protein to evaluate the binding affinity and interactions. Furthermore, a 200 ns molecular dynamics simulation was performed to confirm the stability of the compounds within the PPAR-γ protein’s binding site. The results indicated consistent stability for all three compounds under dynamic conditions. Lastly, in silico evaluations of drug-likeness and toxicity prediction showed that all compounds adhere to the criteria of both Lipinski’s Rule of Five and Jorgensen’s Rule of Three, confirming their potential as drug candidates.

Investigating the acceptor tuned effect on INPOD-based efficient D-π-A organic chromophores for optoelectronic utilization through quantum chemical analysis

In this study, the dye-sensitized solar cells and non-linear optical capabilities of newly designed ((E)-2-amino-5-((5-(4-p-tolyl-1,2,3,3a, 4,8 b-hexahydrocyclopenta [b]indol-7-yl)thiophen-2-yl)methylene)thiazol-4(5H)-one (INPOD)-based A1-A6 organic chromophores were examined. To create a D-π-A structure, the A1-A6 molecules were positioned on the electron donor, spacer, and acceptor, respectively. The use of hybrid functionals including PBEPBE, CAM-B3LYP, and MPW1PW91 was evaluated for the maximum absorption wavelength of INPOD. According to the calculated outcomes, MPW1PW91 exhibited λmax closest to INPOD. Consequently, the optical absorption spectra of A1-A6 were employed by this method to identify the key factors. The photovoltaic characteristics of these compounds in dye-sensitized solar cells were studied theoretically. The acceptor category affected the photovoltaic performance of A1-A6. Through the quantum chemical technique in time-dependent density functional theory methods, the electronic charge distribution and intramolecular charge transfer inside the A1-A6 were found. Time-dependent density functional theory calculations revealed that all A1-A6 had a λmax, that was greater than the INPOD (437 nm) in the range of 564–806 nm. A6 demonstrated an electron reorganization energy of 0.2340 eV, while a hole reorganization energy of 0.1006 eV. These values represent the maximum mobility of holes and electrons among all values. Additionally, the open circuit voltage was calculated after coupling each compound with a PTB7-Th. By the Voc of 2.10, 2.06, 2.22, and 2.08 eV, the A1, A3, A4, and A5 dyes produced the best results, respectively. The A1-A6 sensitizers were used to derive the non-linear optical properties of the dipole moment, polarizability, and first-order hyperpolarizability. It was noticed from the calculated results that the A2 and A6 molecules have the best options for non-linear optical activity. It tested how well the A1-A6 dyes performed in terms of charge transfer, dye regeneration, electron injection driving force, light harvesting efficiency, transition density matrix, molecular electro-potential, and density of states. The computed result showed that A2 and A6 chromophores are excellent candidates for dye-sensitized solar cells. Finally, those dye derivatives would certainly work effectively as tuning-A in optoelectronic applications.

Achieving High OER Performance by Tuning the Co/Mn Content in Prussian Blue Analogues.

The need for efficient, economical, and clean energy systems is increasing, and as a result, interest in water-splitting techniques to produce green hydrogen is also increasing. However, the sluggish kinetics of the oxygen evolution reaction (OER) hinders the practical application and widespread use of water-splitting technologies; therefore, to address this challenge, it is essential to develop cost-effective and efficient OER catalysts. In this work, we have synthesized an inexpensive and tunable FeCoMn Prussian blue analogue (PBAs) as an efficient OER catalyst via a straightforward process. The ratio of the Co and Mn to optimize the electrochemical performance, and as a result, the FeCo0.41Mn0.42 PBA catalyst demonstrated the best electrochemical performance (260/304 mV overpotential at 10/50 mA cm-2, a low Tafel slope of 48 mV dec-1 and a good stability of 72 h at 10 mA cm-2). Additionally, X-ray absorption spectroscopy (XAS) measurements and density functional theory (DFT) calculations suggest that the FeCo0.41Mn0.42 PBA possesses the optimized electronic density distribution at the active site (Co), and the doping of Mn and Fe can not only increase the electricity conductivity but also activate the critical H2O deprotonation step.

Regulating Local Electron Distribution of Cu Electrocatalyst via Boron Doping for Boosting Rapid Absorption and Conversion of Nitrate to Ammonia

AbstractThe electrochemical reduction of nitrate to ammonia (NO3RR) is an effective route to ammonia synthesis with the characteristics of low energy input. However, the complex multi‐electron/proton transfer pathways associated with this reaction may trigger the accumulation of competitive by‐products. Herein, boron (B)‐doped Cu electrode (denoted as B–Cu2O/Cu/CP) as “all‐in‐one” catalyst is prepared by one‐step electrodeposition strategy. Caused by the B doping, the charge redistribution and local coordination environment of Cu2O/Cu species are modulated, resulting in the exposure of active sites on the Cu2O/Cu/CP catalyst. In‐situ Fourier transform infrared spectroscopy and theoretical investigations demonstrate that both Cu2O and Cu sites modulated by B can effectively enhance the adsorption of NO3− and facilitate the conversion of intermediate by‐products, thus promoting the direct reduction of NO3− to NH3. Consequently, a remarkable Faradaic efficiency of 92.74% can be obtained on B–Cu2O/Cu/CP catalyst with minimal accumulation of by‐products. It is expected that this work, based on the heterogeneous B doping, will open a maneuverable and versatile way for the design of effective catalysts.

Turning Microenvironments of Porous Co─N─C Catalysts Enable Efficient Fenton-Like Reaction.

Metal nitrogen carbon (MNC)-based Fenton reactions leveraged with robust peroxymonosulfate (PMS) interaction effectively guarantee the elimination of refractory contaminants, yet the precise design of local microenvironment of MNC to couple with the multiple PMS activation pose major challenges. Herein, a porous Co single-atom catalyst (SAC) with nitrogen defects (Nv) (MCo/NC-6) is fabricated to initiate PMS oxidation reaction. The weaker but richer coordination between Co and N in the precursor facilitates the formation of Nv and porous structure during pyrolysis, achieving simultaneously electronic structure and spatial distribution tuning. Compared with the Co SAC (ZCo/NC-6), the optimized MCo/NC-6 significantly increase the bisphenol A (BPA) reactivity (k = 0.63 min-1), PMS utilization (78%), and singlet oxygen (1O2) yield (100%) by 15.3, 2.4, and 2.6 times, respectively. Experimental analyses and theoretical calculations reveal that the Co─N─C coordination regulated by both micro space and neighboring Nv is endowed high-mobility electrons, thus synergistically facilitating rapid generation and efficient utilization of 1O2. This work promises new opportunities for the design of local microenvironments-regulated SACs, and charts new trajectories in complex Fenton-like systems.

Formation of Alfvénic supernonlinear waves in a plasma containing double spectral distributed electrons

The characteristics of nonlinear and supernonlinear Alfvén waves propagating in a multicomponent plasma composed of a double spectral electron distribution and positive and negative ions were investigated. The Sagdeev technique was employed, and an energy equation was derived. Our findings show that the proposed system reveals the existence of a double-layer solution, periodic, supersoliton, and superperiodic waves. The phase portrait and potential analysis related to these waves were investigated to study the main features of existing waves. It was also found that decreasing the electron temperature helps the superperiodic structure to be excited in our plasma model. Our results help interpret the nonlinear and supernonlinear features of the recorded Alfvén waves propagating in the ionosphere D-region.