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Free molecules undergo processes with photons; in particular, they can undergo photoionization and photodissociation, which are relevant processes in nature and laboratory. Recently, it has been shown that in a cavity, the reverse process of photoionization, namely, electron capture becomes highly probable. The underlying mechanism is the formation of a hybrid resonance state. In this work, we demonstrate that the idea of enhanced reverse processes is more general. We discuss the case of the reverse process of photodissociation, namely, making a molecule out of separate atoms in a cavity. For bound electronic states, the interaction of atoms and molecules with quantum light as realized in cavities is known to give rise to the formation of hybrid light–matter states (usually called polaritons). In the scenarios discussed here, the hybrid light–matter states are resonance (metastable) states, which decay into the continuum of either electrons or of the fragments of a molecule. Resonances can substantially enhance the outcome of processes. In addition to the new resonant mechanism of molecule formation, the impact of the hybrid resonances on the scattering cross section of the atoms can be dramatic. [ABSTRACT FROM AUTHOR]

We present an experimental study of multiple-electron capture-induced fragmentation dynamics of Ar 2 m + (4 ≤ m ≤ 7) dimer ions in 4 keV/u Ar8+–Ar2 collisions. The fragment recoil ion pairs and the charge-changing projectiles are coincidentally measured using a double coincidence technique. The branching ratios between the different charge-sharing fragmentation channels show an inherent enhancement of the asymmetric channels. The kinetic energy release (KER) distributions for the associated electron capture process show a shift in the mean KER values toward the higher side with increasing capture stabilization. The interplay between the different projectile autoionization processes sheds light on the energy depositions to the system during collisions. The Coulomb potential energy curves give a physical insight into the role of the projectile final states in the dimer fragmentation dynamics. The dimer-axis orientation-dependent cross sections for the asymmetric fragmentation channels reveal a forward–backward asymmetry that arises from the geometry of the collision system. Our findings thus give insight into the impact parameter-controlled fragmentation dynamics of multiply charged Ar 2 m + dimer ions in highly charged ion–dimer slow collisions. [ABSTRACT FROM AUTHOR]

We have investigated Interparticle Coulombic Electron Capture (ICEC) using an ab initio approach for two systems, H+ + H2O and H + H2O+. In this work, we have determined the contribution of virtual photon exchange and electron transfer to the total ICEC cross section as a function of the distance between the charged and neutral particles. Furthermore, we have shown that the relative orientation of the electron acceptor and neighbor systems affects the magnitude of the ICEC cross sections by at least two orders at relatively small distances. This geometry dependence, present even for distances as large as 10 a0, is due to the electron transfer contribution. The relative magnitude of each contribution to ICEC seems to depend on the system studied. By replacing the projectile electron with a positron, we have confirmed that electron transfer also takes place in positron collisions and that the charge of the projectile has a noticeable effect on the process, particularly at low scattering energies. [ABSTRACT FROM AUTHOR]

In this work, we present a comprehensive re-evaluation of the iron–gallium (FeGa) recombination parameters in silicon using injection-dependent lifetime spectroscopy (IDLS). Ga-doped silicon wafers (of varying resistivities) with precise concentrations of intentional iron contamination in the silicon wafer bulk, through ion implantation and distribution, were used. The presence of interstitial Fei and FeGa, and their lifetime-limiting effects in these silicon wafers, were confirmed through measuring the effective minority carrier lifetime changes during the conditions that are known to cause FeGa dissociation and association. The presence of Fe was also confirmed by deep-level transient spectroscopy. To ensure accurate IDLS analysis of the FeGa defect in silicon, a lifetime linearization scheme was employed to effectively filter out interference by other defects. Error analysis was employed to find the combination of defect parameters that best fit the experimental data and to ascertain the range of uncertainty associated with the IDLS best-fit results. The optimal fitting of the experimental IDLS by Shockley–Read–Hall statistics produced an electron capture cross section σ n = 2.3 × 10 − 14 c m 2 , hole capture cross section σ p = 1.1 × 10 − 14 c m 2 , and a trap energy level E t = E V + 0.2 − 0.01 + 0.02 eV for the FeGa defect in silicon. The extracted defect parameters are also verified by experimentally measuring the crossover point of Fei and FeGa lifetime curves. [ABSTRACT FROM AUTHOR]

Resonant electron capture by aza and diaza derivatives of phenanthrene (7,8-benzoquinoline and 1,10-phenanthroline) and anthracene (acridine and phenazine) at incident free electron energies (Ee) in the range of 0–15 eV was studied. All compounds except 7,8-benzoquinoline form long-lived molecular ions (M−) at thermal electron energies (Ee ∼ 0 eV). Acridine and phenazine also form such ions at epithermal electron energies up to Ee = 1.5–2.5 eV. The lifetimes (τa) of M− with respect to electron autodetachment are proportional to the extent of aza-substitution and increase on going from molecules with bent geometry of the fused rings (azaphenanthrenes) to linear isomers (azaanthracenes). These regularities are due to an increase in the adiabatic electron affinities (EAa) of the molecules. The EAa values of the molecules under study were comprehensively assessed based on a comparative analysis of the measured τa values using the Rice–Ramsperger–Kassel–Marcus theory, the electronic structure analysis using the molecular orbital approach, as well as the density functional calculations of the total energy differences between the molecules and anions. The only fragmentation channel of M− ions from the compounds studied is abstraction of hydrogen atoms. When studying [M–H]− ions, electron autodetachment processes were observed, the τa values were measured, and the appearance energies were determined. A comparative analysis of the gas-phase acidity of the molecules and the EAa values of the [M–H]· radicals revealed their proportionality to the EAa values of the parent molecules. [ABSTRACT FROM AUTHOR]

Indium phosphide is widely used in electronics and photovoltaic devices due to its high electro-optical conversion efficiency, high electron mobility, and good radiation resistance. Defects are the main limitation for the performance of InP devices. In this work, based on hybrid functional with finite size correction, electronic properties of intrinsic and H-related defects have been investigated in InP. We found that PIn defect is the most stable intrinsic defect with the lowest formation energy. Defect signals detected experimentally are defined by our calculated results. Experimentally observed electron traps with the energy level of EC −0.66 eV and EC −0.68 eV are ascribed to the transition level ɛ(−1/−2) and ɛ(−2/−3) of In vacancies. The hydrogenated vacancies in InP have been systematically reported in the present work. Formation energies of H-related defects indicate that hydrogen atoms prefer to bind to In vacancy than P vacancy. The formation energy of In vacancy decreases with the addition of H, while that of P vacancy increases. For hydrogenated In vacancies, it captures fewer electrons than bare In vacancies when the Fermi level is close to CBM. Especially for the VIn −3H structure, it is 0 charge state in all Fermi levels so that it will not tend to capture electron or hole. Our work is helpful to explain experimental phenomena and radiation-induced damages and improve the performance of InP devices. [ABSTRACT FROM AUTHOR]

Numerically "exact" methods addressing the dynamics of coupled electron–phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility μdc are scarce, even for the one-dimensional (1d) Holstein model. Building on our recent progress on single-particle properties, here we develop the momentum-space hierarchical equations of motion (HEOM) method to evaluate real-time two-particle correlation functions of the 1d Holstein model at a finite temperature. We compute numerically "exact" dynamics of the current–current correlation function up to real times sufficiently long to capture the electron's diffusive motion and provide reliable results for μdc in a wide range of model parameters. In contrast to the smooth ballistic-to-diffusive crossover in the weak-coupling regime, we observe a temporally limited slow-down of the electron on intermediate time scales already in the intermediate-coupling regime, which translates to a finite-frequency peak in the optical response. Our momentum-space formulation lowers the numerical effort with respect to existing HEOM-method implementations, while we remove the numerical instabilities inherent to the undamped-mode HEOM by devising an appropriate hierarchy closing scheme. Still, our HEOM remains unstable at too low temperatures, for too strong electron–phonon coupling, and for too fast phonons. [ABSTRACT FROM AUTHOR]

AbstractOrganochlorine pesticides (OCPs) are persistent pollutants previously used in agriculture, known for their ability to bioaccumulate and pose health risks. This study analyzed samples of roe, viscera, and muscle from Astyanax altiparanae fish collected from the Alagados reservoir in Paraná, Brazil. Samples were prepared through extraction and purification, then analyzed using gas chromatography with an electron capture detector (GC/ECD), chosen for its sensitivity in detecting OCPs. The method was validated for precision, accuracy, and detection limits. Detected OCPs included Aldrin (17.1 to 50.6 ng/g in roe), α-endosulfan (3.4 to 23.5 ng/g), p, p’-DDE (4.2 to 134.7 ng/g), Dieldrin (84.7 to 183.1 ng/g), β-endosulfan (6.0 to 51.6 ng/g), and p, p’-DDT (56.6 to 286.8 ng/g). In viscera, concentrations ranged from Aldrin (19.8 to 93.3 ng/g) to p, p’-DDT (52.3 to 89.2 ng/g). Muscle samples showed similar trends. Principal component analysis indicated a link between higher OCP concentrations and increased abdominal width of the fish. While OCP levels were below FAO and WHO limits, risk quotient calculations suggest potential health risks from consuming these fish. [ABSTRACT FROM AUTHOR]

Rationale: Silane derivatives play a crucial role in industrial plasma processes for the fabrication of various electronic devices such as lighting devices, solar cells, and displays. Accurate quantitative data are essential for modeling technological plasmas. This study reports the rate coefficients (k) and activation energies (Ea) for thermal electron attachment to Si2Cl6, Si (CH3)3CHF2, and SiCl (CH3)2Si(CH3)3, which are key parameters for understanding the underlying processes in plasmas. The results obtained for other silane derivatives were also analyzed and discussed. Methods: The measurements were conducted using the pulsed Townsend technique. In this technique, electrons generated by a laser under an electric field travel to the anode, inducing a charge on it. In the presence of a scavenger gas, electrons are captured, leading to a decrease in the rate of charge increase over time. The kinetic parameters were deduced from the shape of the pulse. The G4 method was used to obtain bond dissociation energies (BDEs). Results: This study determined the kinetic parameters for thermal electron attachment to Si2Cl6, Si (CH3)3CHF2, and SiCl (CH3)2Si(CH3)3 for the first time. The rate coefficients at 298 K were found to be 2.17 ± 0.04 × 10−9cm3s−1, 2.01 ± 0.09 × 10−12cm3s−1, and 8.05 ± 0.07 × 10−12cm3s−1, respectively. The corresponding activation energies were determined to be 0.37 ± 0.04 eV, 0.29 ± 0.03 eV, and 0.21 ± 0.01 eV for Si2Cl6, Si (CH3)3CHF2, and SiCl (CH3)2Si(CH3)3, respectively. The experiment was conducted over the temperature range of 298–378 K. Conclusions: The findings of this study provide significant new insights into fundamental parameters such as rate coefficients and activation energies for thermal electron capture by chlorinated and fluorinated silane derivatives. These data contribute to advancing our understanding of thermal electron interactions with chlorosilanes, which can be utilized for controlling important species in the plasmas of various modern technologies. [ABSTRACT FROM AUTHOR]

Stepwise acid leaching experiments were performed on the pre‐rain CM2 fall Aguas Zarcas to interrogate release patterns and isolate fractions with isotopic anomalies. Acid leachates and a bulk sample were analyzed for elemental abundances via solution ICP‐MS, and Sr and Ba isotopic compositions were measured using TIMS. Isotopic systematics reveal diverse values for the bulk sample and leachates, interpreted to reflect the Aguas Zarcas parent body history. Compared with the NBS987 standard, μ84Sr values for the bulk sample average + 90, while the leach fractions yield +326 to −2089, with the largest μ84Sr depletions in the strongest acid leachates. For Ba isotopes, the bulk sample shows resolvable depletions (μ values) in 130Ba (−210), 135Ba (−64), 137Ba (−73) and 138Ba (−89). Early leachates show positive anomalies in 130Ba (up to +2295), 132Ba, 135Ba, 137Ba, and 138Ba. In contrast, final leachates show strong depletions for the same nuclides (up to −60,000 ppm μ130Ba). The Sr and Ba isotopic anomalies found in the earlier leachates suggest that nucleosynthetic signatures were redistributed to more soluble phases during parent body alteration. Moreover, contrasting p‐nuclide Sr and Ba nucleosynthetic anomalies suggest that presolar contributions came from a variety of nucleosynthetic sources, including possibly a rotating massive star undergoing a core‐collapse supernova or an electron capture supernova. [ABSTRACT FROM AUTHOR]

Eu3+-doped Y2O3-based luminescent materials can be used as a scintillator for electron or high energy β-ray irradiation, which are essential for applications such as electron microscopy and nuclear batteries. Therefore, it is essential to understand their defect mechanisms and to develop materials with excellent properties. In this paper, Y2O3-based transparent ceramics with different Eu3+ doping concentrations were prepared by solid-state reactive vacuum sintering. This series of transparent ceramic samples exhibits strong red emission under electron beam excitation at the keV level. However, color change appears after the high-energy electron irradiation due to the capture of electrons by the traps in the Y2O3 lattice. Optical transmittance, laser-excited luminescence, X-ray photoelectron spectroscopy (XPS), and other analyses indicated that the traps, or the color change, mainly originate from the residual oxygen vacancies, which can be suppressed by high Eu doping. Seen from the cathodoluminescence (CL) spectra, higher doping concentrations of Eu3+ showed stronger resistance to electron irradiation damage, but also resulted in lower emissions due to concentration quenching. Therefore, 10% doping of Eu was selected in this work to keep the high emission intensity and strong radiation resistance both. This work helps to enhance the understanding of defect formation mechanisms in the Y2O3 matrix and will be of benefit for the modification of scintillation properties for functional materials systems. [ABSTRACT FROM AUTHOR]

Establishing a harmonious equilibrium between high energy storage, minimal energy loss, and exceptional processability presents a formidable challenge within the realm of dielectric polymers. To address this challenge, harnessing the characteristics of long‐chain side groups to enhance polarity and toughness, as well as the fluorine effect to improve insulation and efficiency, a random copolymer, poly(4‐fluorostyrene‐trifluoroethyl methacrylate) (P(FS‐3FEMA)), is successfully synthesized via copolymerization of fluorine‐containing monomers, namely 4‐fluorostyrene (FSt) and trifluoroethyl methacrylate (3FEMA). Experimental findings demonstrate that elongating side chains enhances polymer toughness, boosts polarization strength, and self‐healing capacity. Introducing fluorine atoms into side chains maintains toughness while marginally increasing polymer chain spacing, reducing relaxation loss induced by dipole reorientation under an applied electric field. Additionally, fluorine incorporation enhances electron capture, effectively reducing leakage loss and the likelihood of thermal and electrical breakdown. Ultimately, the copolymer exhibits exceptional performance, characterized by extraordinarily high energy storage (Ue = 18.3 J cm−3), minimal energy loss (efficiency exceeding 89%), and enhanced toughness (increased by over 112%). This study presents a novel approach that harnesses the fluorine effect to reconcile the conflicting requirements of high energy storage, minimal energy loss, and exceptional processability in polymer dielectrics. [ABSTRACT FROM AUTHOR]

MXenes are a class of two-layered progress metal carbides/nitrides that offer unique properties for diverse applications, including electrocatalysis, supercapacitors, biosensors, water refinement, and many more. Here, we demonstrate a novel MXene@Bi2O3 heterostructure with boosted electrocatalytic activity for OER. Furthermore, pictures captured by electron microscopy demonstrated MXene's strong cooperation with Bi2O3. Additionally, the 2D MXene cooperation created extra pathways for mass transport during OER. Distinctive structure and the synergistic interaction between its components, MXene@Bi2O3 demonstrates remarkable electrocatalytic activity and durability in alkaline environments. With constant current density of 10 mAcm–2, the MXene@Bi2O3 catalyst showed outstanding catalytic activity and an overpotential of around 278 mV, which is 85 mV lower than the pure Bi2O3 catalyst. Combining Ti3C2Tx MXene with Bi2O3 led to increased intrinsic activity and accelerated charge transfer kinetics. This study proposes an effective approach for creating metal oxides and MXene hybrids with distinctive structures for electrocatalytic water splitting. The composite's exceptional electrochemical activity and durability suggest its potential as a very efficient electrocatalyst for water-splitting. Furthermore, this work's design and synthesis of hybrid composites with MXene-based nanomaterials opens up new opportunities for developing novel and efficient electrocatalysts in electrochemical applications. [ABSTRACT FROM AUTHOR]

TiO2 with the merits of non‐toxicity, high stability, strong redox capability, and low cost, has garnered considerable attention in the fields of renewable energy. However, the practical application is limited by the rapid recombination of photogenerated electron–hole pairs, posing a challenge to enhance electron utilization without compromising catalytic activity. Herein, S‐scheme TiO2@Co(OH)F‐Pt heterojunction through a simple hydrothermal and photo‐deposition method is constructed. The experimental tests and theoretical computation indicate that Co(OH)F possesses a smaller work function and a more negative conduction band (CB) position, significantly accelerating the separation of photogenerated charge carriers. Furthermore, the built‐in electric field, band bending between TiO2 and Co(OH)F, and the electron sink of Pt nanoparticles, facilitate the reduction of protons to hydrogen. The as‐prepared TiO2@Co(OH)F‐Pt exhibits high‐performance solar hydrogen evolution with an evolution rate of 1401 µmol h−1. The apparent quantum yield (AQY) is determined to be 22.8% at a single wavelength of 365 nm. After reacting 12 h for three cycles, no noticeable performance degradation occurs, showing good stability of the catalyst. This work provides a rational strategy for the design of heterojunction photocatalysts for driving the production of new energy and useful chemicals. [ABSTRACT FROM AUTHOR]

The accumulation of accreted matter onto the neutron star surface triggers exothermic reactions in the crust. The heat released as a result influences the luminosity exhibited by the X-ray transient. The most common approach to the kinetics of exothermic reactions in the crust of accreting neutron stars is to consider an infinite reaction rate. Here, we investigate accretion-related heat release in the accreted outer crust of a neutron star by including a time-dependent accretion cycle and experimentally based reaction rates in the kinetics of electron captures above the reaction threshold. A simple model was used to compute the zero temperature equation of state of a crust in which two nuclei can coexist. We solved the abundance of parent nuclei as a function of the depth in the star and the time variable using astrophysically motivated features of the accreting system. We calculated the heat release and neutrino loss associated to reactions in the outer crust. We report the existence of layers in the outer crust, which contain both parent and grand-daughter nuclei of electron captures. The reactions can occur deeper in the shell than the reaction threshold, thus releasing more heat per accreted baryon for a given accretion rate. The electron capture layers continue to exist even when the accretion has stopped. The heat sources are time- and pressure-dependent in accreting crusts of neutron stars. The total heat released is a function of astrophysical (active and quiescent time) and microscopic (reaction rate) parameters Therefore, we conclude these parameters should be considered individually and carefully for a range of different sources. [ABSTRACT FROM AUTHOR]

This study analysed pesticide residues in cauliflower (Brassica oleracea botrytis) and bitter gourd (Momordica charantia), two widely consumed vegetables in Bangladesh, and assessed the associated human health risks. Vegetables were analysed using a modified QuEChERS extraction, followed by gas chromatography with flame thermionic and electron capture detectors. Results showed that in 36.7% of the samples pesticide residues were detected, 90.9% of which exceeding the MRLs of the European Commission, so highlighting serious food safety concerns. Multiple residues were detected in some samples, with chlorpyrifos being the most common present, followed by diazinon, dimethoate and quinalphos. Human health risks, calculated by estimated daily intake and hazard index, indicated potential non-carcinogenic risks from the present pesticides. This study may assist policymakers and authorities in developing strategies for safe vegetable production and quality monitoring to ensure food safety. [ABSTRACT FROM AUTHOR]

This study presents a β-Ga2O3 Schottky barrier diode (SBD) with a Mg current blocking layer (Mg-CBL) fabricated via the Mg-doped spin-on-glass (Mg-SOG) technique, affording a surface roughness damage-free thermal doping process. The proposed technique improves the breakdown voltage (BV) of the β-Ga2O3 SBD from 580 to 2200 V and marginally increases the specific on-resistance from 4.0 to 4.8 mΩ cm2, yielding a notable power figure of merit exceeding 1 GW/cm2. The Mg-CBL effectively captures the electrons and mitigates the electric field, leading to a significant increase in BV and slight decrease in the forward current loss. The temperature-dependent I–V curves reveal that the reverse saturation current decreases owing to the physical mechanism of the Mg-CBL structure. Moreover, the Gaussian distribution model is applied to correct the Schottky barrier inhomogeneity stemming from the Mg-CBL. The results illustrate the promising potential of the Mg-CBL fabricated via the Mg-SOG technique for yielding high-performance β-Ga2O3 SBDs. [ABSTRACT FROM AUTHOR]

Antisense oligonucleotides (ASOs) are crucial for biological applications as they bind to complementary RNA sequences, modulating protein expression. ASOs undergo synthetic modifications like phosphorothioate (PS) backbone and locked nucleic acid (LNA) to enhance stability and specificity. Tandem mass spectrometry (MS) techniques were employed to study gapmer ASOs, which feature a DNA chain within RNA segments at both termini, revealing enhanced cleavages with ultraviolet photodissociation (UVPD) and complementary fragment ions from collision-induced dissociation (CID) and electron detachment dissociation (EDD). 2DMS, a data-independent analysis technique, allowed for comprehensive coverage and identification of shared fragments across multiple precursor ions. EDD fragmentation efficiency correlated with precursor ion charge states, with higher charges facilitating dissociation due to intramolecular repulsions. An electron energy of 22.8 eV enabled electron capture and radical-based cleavage. Accumulating multiple scans and generating average spectra improved signal intensity, aided by denoising algorithms. Data analysis utilised a custom Python script capable of handling modifications and generating unique mass lists. [ABSTRACT FROM AUTHOR]

Scanning Electron Microscope (SEM) is a crucial tool for studying microstructures of ceramic materials. However, the current practice heavily relies on manual efforts to extract porosity from SEM images. To address this issue, we propose PSTNet (Pyramid Segmentation Transformer Net) for grain and pore segmentation in SEM images, which merges multi-scale feature maps through operations like recombination and upsampling to predict and generate segmentation maps. These maps are used to predict the corresponding porosity at ceramic grain boundaries. To increase segmentation accuracy and minimize loss, we employ several strategies. (1) We train the micro-pore detection and segmentation model using publicly available Al2O3 and custom Y2O3 ceramic SEM images. We calculate the pixel percentage of segmented pores in SEM images to determine the surface porosity at the corresponding locations. (2) Utilizing high-temperature hot pressing sintering, we prepared and captured scanning electron microscope images of Y2O3 ceramics, with which a Y2O3 ceramic dataset was constructed through preprocessing and annotation. (3) We employed segmentation penalty cross-entropy loss, smooth L1 loss, and structural similarity (SSIM) loss as the constituent terms of a joint loss function. The segmentation penalty cross-entropy loss helps suppress segmentation loss bias, smooth L1 loss is utilized to reduce noise in images, and incorporating structural similarity into the loss function computation guides the model to better learn structural features of images, significantly improving the accuracy and robustness of semantic segmentation. (4) In the decoder stage, we utilized an improved version of the multi-head attention mechanism (MHA) for feature fusion, leading to a significant enhancement in model performance. Our model training is based on publicly available laser-sintered Al2O3 ceramic datasets and self-made high-temperature hot-pressed sintered Y2O3 ceramic datasets, and validation has been completed. Our Pix Acc score improves over the baseline by 12.2%, 86.52 vs. 76.01, and the mIoU score improves from by 25.5%, 69.10 vs. 51.49. The average relative errors on datasets Y2O3 and Al2O3 were 6.9% and 6.36%, respectively. [ABSTRACT FROM AUTHOR]

A model of a conducting cylinder with a radial temperature gradient which creates an electric field that increases with time in the surrounding vacuum is examined. The conditions under which this model functions are pointed out. An electric field is also generated when a magnetic field exists along the axis of the cylinder. This article discusses the interactions of the thermal flux, magnetic field, and charge distribution. Four models are considered with different conditions for the supply of electrons from a central source and the possibility either of capturing electrons inside the cylinder or their freely leaving it through the outer boundary. [ABSTRACT FROM AUTHOR]

Charge transfer and carbon dioxide (CO2) adsorption/activation are critical factors for the electron kinetics during CO2 photoconversion. Herein, high‐loading and robust single Cu atoms (7.8 wt.%) are anchored via N‐heterocyclic carbene ligands derived from imidazolium ionic liquid motifs, precisely bonding to the acceptors of mesoporous donor‐acceptor pyridine‐covalent organic framework (pCOF) nanosheets. By engineering the valance and coordination structure, atomic Cu(I)‐CO2 sites, superior to Cu(II)‐CN2OCl ones, enable a 22‐fold increase of CO2 conversion rate compared to pCOF in pure water, ≈100% selectivity toward CO, and an apparent quantum yield of 1.7% (420 nm). The photoactivity outperforms analogous COF‐based photocatalysts under similar conditions. Experimental results prove single Cu(I) atoms possess more improved electron capture and CO2 adsorption/activation capacities than single Cu(II) ones. Combining fs‐ and µs‐transient absorption spectroscopy, the electron kinetics mechanism is investigated on the single‐atom pCOF photocatalyst model. The fs‐transient absorption spectra confirm single Cu(I) atoms can rapidly and precisely extract electrons from the electron‐rich region of pCOF along N‐heterocyclic carbene, exhibiting an electron transfer rate of 3 × 109 s−1. Using in situ µs‐transient absorption spectroscopy, the electron transfer efficiency is quantified to reach 60.4% under photocatalytic reaction conditions. This work provides a rational design strategy for advanced single‐atom photocatalysts. [ABSTRACT FROM AUTHOR]

High-power lasers are routinely used to generate energetic positively charged ions, and this paper reports on the observation of negative ions in these experiments. A large number of negative ions and neutral atoms at MeV energies was obtained from the interaction of a high intensity laser pulse with a water spray along with positive ions [Abicht et al., Appl. Phys. Lett. 103, 253501 (2013)]. Beams of negative ions and neutral atoms have the same properties as beams of positive ions. However, the mechanism of negative ion formation and acceleration is still under discussion. In order to gain more information about physics of generation negative ions and neutrals, we present a new experiment where all species, positive, negative ions, and neutrals, are spatially separated, and the electron capture and loss of each in water spray is evaluated. The formation of negative ions and neutral atoms of hydrogen and carbon with energies up to 140 keV and 1.2 MeV, respectively, is confirmed. It is suggested that the electrification of spray droplets plays a decisive role in these charge-exchange processes. [ABSTRACT FROM AUTHOR]

Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the fermionic states of the electrode and their coupling to the molecule being oxidized or reduced in the electrochemical processes and, in turn, the way the molecular energy levels are modulated by the bosonic nuclear modes of the molecule and solvent. Here we present a physically transparent quasiclassical scheme to treat these electrochemical electron transfer processes in the presence of molecular vibrations by using an appropriately chosen mapping of the fermionic variables. We demonstrate that this approach, which is exact in the limit of non-interacting fermions in the absence of coupling to vibrations, is able to accurately capture the electron transfer dynamics from the electrode even when the process is coupled to vibrational motions in the regimes of weak coupling. This approach, thus, provides a scalable strategy to explicitly treat electron transfer from electrode interfaces in condensed-phase molecular systems. [ABSTRACT FROM AUTHOR]

[Display omitted] • Graphite carbon modified CuFe 2 O 4 (C/CFO) composites were synthesized. • C/CFO, H 2 O 2 and light formed a novel photo-Fenton degradation system. • The synergistic system exhibited high degradation efficiency of tetracycline. • Fe and Cu as electron-poor reaction centers to promote valence cycling of metals. • Oxygen vacancies as electron-rich reaction centers to decompose H 2 O 2. Controlling high recombination of photogenerated carriers and optimizing low cycling of metal valence states are the two key control steps in enhancing photo-Fenton oxidation. To achieve multiscale synergy of photo-Fenton degradation, graphite carbon-modified copper ferrite composites (C/CFO) with poor/rich dual electron reaction centers were synthesized through direct carbonization of Fe/Cu bimetallic organic frameworks. A novel photo-Fenton catalytic system was constructed by irradiating the Fenton reaction with visible light. The photo-Fenton degradation efficiency of C/CFO for tetracycline (100 mg‧L−1) was 93.69% ± 0.02%, and the degradation rate constant was 4.84 times higher than that of the control. Optimized preparation and catalytic conditions, ensured good cyclic stability and broad applicability of C/CFO. This excellent stability performance improvement can be attributed to the following main factors: (1) The introduction of graphite carbon not only increases the specific surface area of C/CFO, but also acts as a bridge between the dual electron reaction centers, facilitating the transfer of photogenerated electrons. (2) On the one hand, the electron-poor reaction centers Fe and Cu capture photogenerated electrons, accelerate the Fenton reaction, and realize the valence cycling of Fe and Cu. On the other hand, the electron-rich reaction centers (oxygen vacancies) act as active sites for H 2 O 2 adsorption, which greatly accelerate the decomposition of H 2 O 2. Overall, the synergy of dual electron reaction centers effectively promoted photo-Fenton oxidation. [ABSTRACT FROM AUTHOR]

A decade ago, an electron-attachment process called interatomic Coulombic electron capture has been predicted to be possible through energy transfer to a nearby neighbor. It has been estimated to be competitive with environment-independent photorecombination, but its general relevance has yet to be established. Here, we evaluate the capability of alkali and alkaline earth metal cations to capture a free electron by assistance from a nearby water molecule. We introduce a characteristic distance rIC for this energy transfer mechanism in equivalence to the Förster radius. Our results show that water-assisted electron capture dominates over photorecombination beyond the second hydration shell of each cation for electron energies above a threshold. The assisted capture reaches distances equivalent to a fifth to seventh solvation shell for the studied cations. The far reach of the assisted electron capture is of significant general interest to the broad spectrum of research fields dealing with low-energy electrons, in particular radiation-induced damage of biomolecules. The here introduced distance measure will enable quantification of the role of the environment for assisted electron attachment. [ABSTRACT FROM AUTHOR]

Organic/inorganic hybrid systems offer great potential for novel solar cell design combining the tunability of organic chromophore absorption properties with high charge carrier mobilities of inorganic semiconductors. However, often such material combinations do not show the expected performance: while ZnO, for example, basically exhibits all necessary properties for a successful application in light‐harvesting, it was clearly outpaced by TiO2 in terms of charge separation efficiency. The origin of this deficiency has long been debated. This study employs femtosecond time‐resolved photoelectron spectroscopy and many‐body ab initio calculations to identify and quantify all elementary steps leading to the suppression of charge separation at an exemplary organic/ZnO interface. It is demonstrated that charge separation indeed occurs efficiently on ultrafast (350 fs) timescales, but that electrons are recaptured at the interface on a 100 ps timescale and subsequently trapped in a strongly bound (0.7 eV) hybrid exciton state with a lifetime exceeding 5 µs. Thus, initially successful charge separation is followed by delayed electron capture at the interface, leading to apparently low charge separation efficiencies. This finding provides a sufficiently large time frame for counter‐measures in device design to successfully implement specifically ZnO and, moreover, invites material scientists to revisit charge separation in various kinds of previously discarded hybrid systems. [ABSTRACT FROM AUTHOR]

Lanthanide ions-doped fluoride nanocrystals have excellent application prospect. However, low photoluminescence quantum yield (PLQY) is usually along with lanthanide ions-doped fluoride nanocrystals owing to their low molar absorptivity and narrow absorption band. In order to increase the absorption cross section of Ln3+ in fluoride nanocrystals, a facile synthesis strategy to enhance luminescence of AF 2 : Ln3+ (A = Ca, Sr; Ln = Eu, Tb) by the use of carbon dots (CDs) has been developed in this work. A series of characterizations including TEM, XRD, FTIR and XPS demonstrated that the CDs have been successfully combined with the surface of AF 2 : Ln3+ nanocrystals. The combination of CDs has little influence on the microstructure and phase structure of AF 2 : Ln3+, and CDs@AF 2 : Ln3+ nanocrystals have uniform and regular shape with cubic phase. CDs are used as a broadband sensitizer and lead to the broadband excitation of Ln3+, resulting in the enhancement around 10-fold of Ln3+ luminescence emission in AF 2 : Ln3+ nanocrystals after CDs combination. The corresponding PLQY increases almost three times, and the luminescence enhancement mechanism by combining CDs is proposed. In addition, the CDs@AF 2 : Ln3+ nanocrystals are used to prepare CDs@AF 2 : Ln3+/PVA films, which exhibits excellent luminescence properties under the excitation of UV light. This work provides a superior method for enhancing the luminescence properties of lanthanide ions-doped nanocomposites and demonstrates practical potential as promising candidates for light-converting thin films. [Display omitted] • CDs can be as a broadband sensitizer to increase the absorption cross section of Ln3+ in AF 2 : Ln3+ nanocrystals. • The fluorescence emission of AF 2 : Ln3+ (A = Ca, Sr; Ln = Eu, Tb) increases by about 10 times by combining CDs. • CDs are able to capture the electrons of Ln3+ and transfer energy to Ln3+ in AF 2 : Ln3+ nanocrystals. • CDs@AF 2 : Eu3+/PVA film can be fabricated and converts UV to red light. [ABSTRACT FROM AUTHOR]

Highlights: By introducing fluorine modulation into MXene, a new MXene-derived material TiOF/Ti3C2 was successfully synthesized with a distinctive three-dimensional structure and a tailored F distribution. In situ characterizations and electrochemical analyses demonstrate that TiOF/Ti3C2 catalysts effectively coupled the multiphase sulfur species conversion processes. The investigations reveal that the theoretical basis of the fluorine catalysis in Li–S batteries originated from Lewis acid–base mechanisms and charge compensation mechanisms. Fluorine owing to its inherently high electronegativity exhibits charge delocalization and ion dissociation capabilities; as a result, there has been an influx of research studies focused on the utilization of fluorides to optimize solid electrolyte interfaces and provide dynamic protection of electrodes to regulate the reaction and function performance of batteries. Nonetheless, the shuttle effect and the sluggish redox reaction kinetics emphasize the potential bottlenecks of lithium–sulfur batteries. Whether fluorine modulation regulate the reaction process of Li–S chemistry? Here, the TiOF/Ti3C2 MXene nanoribbons with a tailored F distribution were constructed via an NH4F fluorinated method. Relying on in situ characterizations and electrochemical analysis, the F activates the catalysis function of Ti metal atoms in the consecutive redox reaction. The positive charge of Ti metal sites is increased due to the formation of O–Ti–F bonds based on the Lewis acid–base mechanism, which contributes to the adsorption of polysulfides, provides more nucleation sites and promotes the cleavage of S–S bonds. This facilitates the deposition of Li2S at lower overpotentials. Additionally, fluorine has the capacity to capture electrons originating from Li2S dissolution due to charge compensation mechanisms. The fluorine modulation strategy holds the promise of guiding the construction of fluorine-based catalysts and facilitating the seamless integration of multiple consecutive heterogeneous catalytic processes. [ABSTRACT FROM AUTHOR]

Conventional advanced oxidation processes (AOPs) require significant external energy consumption to eliminate emerging contaminants (ECs) with stable structures. Herein, a catalyst consisting of nanocube BiCeO particles (BCO‐NCs) prepared by an impregnation‐hydrothermal process is reported for the first time, which is used for removing ECs without light/electricity or any other external energy input in water and simultaneous in situ generation of H2O2. A series of characterizations and experiments reveal that dual reaction centers (DRC) which are similar to the valence band/conducting band structure are formed on the surface of BCO‐NCs. Under natural conditions without any external energy consumption, the BCO‐NCs self‐purification system can remove more than 80% of ECs within 30 min, and complete removal of ECs within 30 min in the presence of abundant electron acceptors, the corresponding second‐order kinetic constant is increased to 3.62 times. It is found that O2 can capture electrons from ECs through the Bi─O─Ce bond bridge during the reaction process, leading to the in situ production of H2O2. This work will be a key advance in reducing energy consumption for deep wastewater treatment and generating important chemical raw materials. [ABSTRACT FROM AUTHOR]

We have calculated carrier nonradiative recombination lifetimes limited by Shockley–Read–Hall (SRH) centers in strained layer superlattices (SLSs) for mid-wave and long-wave infrared applications. The capture rate of an electron (hole) in the SLS's conduction (valence) band by the defect level is dominated by a multi-phonon process, which is orders-of-magnitude more efficient than the radiative process. Long-range polar coupling between electrons and optical phonons can account for the observed SRH lifetimes in a variety of SLSs reported in the literature. The capture rate depends on temperature rather weakly, consistent with experimental observations. The efficient capture is caused by the comparable electronic difference and lattice relaxation energy, E c t ∼ S ℏ ω , with S and ℏ ω being the Huang–Rhys factor and optical photon energy in the SLSs. A weaker polar coupling would give rise to a smaller capture cross section, which, for InAs/InAsSb SLSs, can be achieved by increasing Sb in the alloy region. [ABSTRACT FROM AUTHOR]

The semiclassical non-perturbative atomic orbital close-coupling approach has been employed to study the electron capture and excitation processes in He2+–H(1s) and He2+–H(2s) collision systems. In order to ensure the accuracy of our calculated cross sections, a large number of high excited states and pseudostates are included in the expansion basis sets which are centered on the target and projectile, respectively. The total and partial charge transfer and excitation cross sections are obtained for a wide-energy domain ranging from 1 keV/amu to 200 keV/amu. The present calculations are also compared with the results from other theoretical methods. These cross section data are useful for the investigation of astrophysics and laboratory plasma. [ABSTRACT FROM AUTHOR]

Defect identification for unintentionally induced defects and radiation‐implemented defects always attracts great attention in semiconductor materials. Recent advances in carbon‐implemented single‐photon emitters in silicon urgently require the accurate identification of defect structures to reveal transition mechanisms. Using hybrid functional with finite size correction, we investigate the charge and optical transitions of carbon‐related defects, including CSiCSi, VSiCSi, CSi, SiiCSiCSi, and Ci. Except for Ci, other defects present the negative‐U feature in the charge transition process. CSiCSi and VSiCSi tend to perform p‐type conductivity with the electron capture transition close to the valence band, of which transition level ε (0/−1) is 0.30 eV for CSiCSi and ε (+1/−2) is 0.34 eV for VSiCSi. CSi and SiiCSiCSi present a bipolar doping character, and CSi tends to capture holes with transition ε (0/+2) = 0.10 eV. The optical transitions that typically emit or absorb light in the telecom optical wavelength bands are identified in these defects in terms of band edge recombination. The zero‐phonon lines of optical transitions of ε (+2/+1) for VSiCSi and Ci are consistent with a previous experiment involving single‐photon emitters. The findings are helpful to understand the performance degradation of silicon devices and provide a reference for identifying the structure of carbon‐related defects in silicon. [ABSTRACT FROM AUTHOR]

The arc erosion behavior of Cu/Ti 3 SiC 2 composites in air and c-C 4 F 8 /N 2 (75/25) mixture was investigated after arc discharges of 1, 100, and 200 cycles. Arc erosion parameters such as breakdown strength, arc duration and breakdown current were recorded. Whether in air or C-N-75-25, the value of the breakdown strength fluctuated with an increase in the number of operations owing to the change in the height of the highest protrusion point, and the breakdown strength remains basically stable after each arc discharge. The arc energy in the C-N-75-25 mixture is lower than that in air. After multiple arc discharges, the erosion pits were scattered over the entire surface within a large area in air. In c-C 4 F 8 /N 2 (75/25) mixture, although the material surface appeared black owing to carbon deposition, only one crater-like pit was found. In both air and c-C 4 F 8 /N 2 (75/25) mixture, only a small number of cracks were observed after multiple arc discharges owing to the self-healing effect of the molten Cu liquid flowing into the cracks and condensation. After multiple arc discharges, variations in the ability of the experimental atmosphere to capture electrons resulted in differences in breakdown strength and erosion area. Surface roughness affects breakdown strength but does not play a decisive role. The addition of Ti 3 SiC 2 enhanced the viscosity of the molten pool and increased the work function of the material. [ABSTRACT FROM AUTHOR]

The anticrossing spectra of the helium line λ 1 s 4 l   D 3 , F − 1 s 2 p   P 3 = 447.2 nm emitted after electron capture by H e + ions in H e + − H e collisions were measured for projectile energies of 10–29 keV. Furthermore, considering the excited states' time evolution, the theoretical intensity functions were calculated. The electric field and density distributions of the target He atoms in the collision volume were taken into account, and by fitting the theoretical intensities to the measured ones, the post-collisional states of the charge-transferred He atoms were determined. The results indicate that for the intermediate projectile energy range, the electronic charge distributions were asymmetric, but the electric dipole moments did not change, as in the case of the target atoms excited directly in the collisions. This result shows that the Paul trap mechanism may play an important role in the charge transfer excitation in this energy range. [ABSTRACT FROM AUTHOR]

Bias instability is a critical issue for metal–oxide–semiconductor field-effect transistors (MOSFETs). This study demonstrates suppression of the positive bias instability of the threshold voltage (Vth) in a GaN MOSFET by insertion of a thin crystalline AlN interlayer (AlN-IL) formed by plasma-enhanced atomic layer deposition. The gate stacks were composed of an AlSiO/AlN/p-type GaN structure having a high channel mobility of greater than 170 cm2 V−1 s−1. When the AlN-IL was inserted, the Vth shift under an oxide electric field of 3.9 MV cm−1 was strongly suppressed from 0.72 V to less than 0.12 V. This suppression was attributed to an increase in the effective barrier height associated with oxide traps in the AlSiO for inversion channel electrons as a result of the insertion of the polarized AlN-IL. The key to this approach is adequate control of the AlN-IL thickness. The insertion of a 0.8-nm-thick AlN-IL led to a low interface state density (Dit) and a minimized positive bias instability, whereas an AlN-IL thicker than 2.3 nm led to an increase in both Dit and a Vth shift. The effective barrier height should increase with increasing AlN thickness; however, an increase in a Vth shift instead occurred. This indicates that defects that capture electrons are additionally introduced when the thickness of the AlN-IL on GaN layers exceeds the critical thickness. The results clearly suggest that Vth instability can be minimized by controlling the thickness of a thin AlN-IL deposited at an AlSiO/p-type GaN interface and simultaneously providing high channel mobility. [ABSTRACT FROM AUTHOR]

The practice of exposing honeybees to pesticides by bee-keepers or via agricultural crops, is one of the ways in which honey becomes contaminated with pesticides. Though honey has many health advantages, however, human exposure to pesticides via consumption of honey has generated public health concerns due to their endocrine-disruptive abilities. Thus, this study evaluated human exposure to endocrine-disrupting pesticides in honey from Nigeria to establish the safety of honey consumed in Nigeria. Honey were analyzed for pesticides using a gas chromatograph combined with an electron capture detector. The concentrations of ∑20 OCPs and ∑14 OPPs in the honey ranged from 0.45-1045 ng/g and 1.13-632 ng/g respectively. The values of both individual and cumulative non-carcinogenic and carcinogenic risks for humans were <1 and 1 × 10−4 respectively suggesting that there are no potential health risks via the honey consumption. The source analysis showed that pesticides in these honey originated from historical and recent/fresh use. [ABSTRACT FROM AUTHOR]

Background: 18-F fluoro-2-deoxy-D-glucose (18F-FDG) is the most common tracer in whole-body positron emission tomography (PET) imaging for cancer. The diagnostic information gained from a 18F-FDG is beneficial, but the administration of radioactive material always comes with an increased risk of secondary cancer. The objective of this paper was to calculate the effective dose for 18F-FDG injected patients considering the specific contribution from positron slowing down, positron annihilation, and electron capture mechanisms. Materials and Methods: The dose for various organs was estimated by using the Monte Carlo (MC) method. The Medical Internal Radiation Dose (MIRD) female phantom was used for the simulations and the effective doses to various organs from internal exposure from a 18F-FDG injection were calculated using a biokinetic model and International Commission on Radiological Protection (ICRP) publication 128 provided data. Calculated doses were compared with measured doses found in published studies. Results: The dose for each organ is dependent on the 18F decay mode. The total effective dose is 6.73 mSv when the administered activity is 185 MBq. Positron annihilation leads to the highest average effective dose at 3.57 mSv. The effective doses for positron slowing and electron capture gammas are 2.99 and 0.17 mSv, respectively. The urinary bladder, followed by the brain and heart, have the highest absorbed doses. The calculated doses for a female patient are in good agreement with published measured data. Conclusions: The results presented here can be used to scale the dose measured by a dosimeter to estimate the patient's absorbed dose. Tracking the cumulative effective dose from medical procedures is an important aspect of managing the care of cancer patients to ensure regulatory limits are not exceeded. [ABSTRACT FROM AUTHOR]

Computer experiments are performed on total cross sections for capture of both electrons from helium targets at 100-10000 keV. Employed are four quantum-mechanical perturbative four-body distorted wave methods (one of the first and three of the second order). The goal is to determine the cross section sensitivity to the perturbation strengths in distorted waves from the second-order methods. The perturbation strength is parametrized by the Sommerfeld factor (the quotient of the nuclear charge and the relative velocity of the colliding particles). At each fixed impact energy, the sought sensitivity is monitored by gradually modifying the nuclear charges in the Sommerfeld factors. These factors reside in the Coulomb distortions of the unperturbed channels states. The focus is on the electronic distortions through the eikonal Coulomb logarithmic phases and the full Coulomb waves. The logarithmic phases are the constituents of the compound phases for the net charges of the two heavy scattering aggregates in relative motions. A striking perturbation strength sensitivity of the obtained total cross sections is recorded. [ABSTRACT FROM AUTHOR]

Rationale: Charge transfer dissociation (CTD) is a novel fragmentation technique that demonstrates enhanced structural characterization for a wide variety of molecules compared to standard fragmentation techniques like collision‐induced dissociation (CID). Alternative fragmentation techniques, such as electron transfer dissociation, electron capture dissociation, and ultraviolet photodissociation, also overcome many of the shortfalls of CID, but none of them are a silver bullet that can adequately characterize a wide variety of structures and charge states of target compounds. Given the diversity of structural classes and their occasional obstinance towards certain activation techniques, alternative fragmentation techniques are required that rely on novel or alternative modes of activation. Methods: Herein, we present a step‐by‐step protocol for the installation of CTD on a quadrupole ion trap mass spectrometer and best practices for optimizing the signal‐to‐noise ratio and acquisition times for CTD mass spectra. Results: In addition to two CTD installations in the Jackson laboratory, CTD has also been installed, and is currently in operation, on two 3D ion trap mass spectrometers in France: one in the laboratory of Dr. David Ropartz and Dr. Hélène Rogneaux at INRAE in Nantes, and the other in the laboratory of Dr. Jean‐Yves Salpin at Université d'Évry Val‐d'Essonne, part of the Paris‐Saclay University system. Conclusions: Here, we provide a visual protocol to help others accomplish the instrument modification. [ABSTRACT FROM AUTHOR]

Natural photosynthesis holds great potential to generate clean electricity from solar energy. In order to utilize this process for power generation, it is necessary to rewire photosynthetic electron transport chains (PETCs) of living photosynthetic organisms to redirect more electron flux toward an extracellular electrode. In this study, a semi‐artificial rewiring strategy, which use a water‐soluble fullerene derivative to capture electrons from PETCs and donate them for electrical current generation, is proposed. A positively charged fullerene derivative, functionalized with N,N‐dimethyl pyrrolidinium iodide, is found to be efficiently taken up by the cyanobacterium Synechocystis sp. PCC 6803. The distribution of this fullerene derivative near the thylakoid membrane, as well as site‐specific inhibitor assays and transient absorption spectroscopy, suggest that it can directly interact with the redox centers in the PETCs, particularly the acceptor side of photosystem I (PSI). The internalized fullerene derivatives facilitate the extraction of photosynthetic electrons and significantly enhance the photocurrent density of Synechocystis by approximately tenfold. This work opens up new possibility for the application of fullerenes as an excellent 3D electron carrier in living biophotovoltaics. [ABSTRACT FROM AUTHOR]

The synergy of adsorption and photocatalysis is a good method to remove organic pollutants in wastewater. In recent decades, persistent photocatalysis has gained considerable interest for its ability to sustain the catalytic degradation of organic pollutants in the dark. Herein, we report three different TiO2 nanomaterials to remove tetracycline hydrochloride (TCH) in solution. We found that the removal ability of TiO2, Ni-TiO2, and Ag/Ni-TiO2 is 8.8 mg/g, 13.9 mg/g and 23.4 mg/g, respectively, when the initial concentration of TCH is 50 mg/L. Chemical adsorption could be the rate-determining step in the TCH adsorption process. Moreover, Ag nanoparticles dispersed on Ni doped TiO2 surface act as traps to capture photo-generated electrons upon illumination with indoor light. The holes in Ag/Ni-TiO2 serve as critical oxidative species in TCH degradation under dark conditions. This work provides new insights into the design of persistent photocatalysts that can be activated by weak illumination and degrade organic pollutants in wastewater after sunset. [ABSTRACT FROM AUTHOR]

Background: Very recently, it has been reported that exposure to different mixtures of organochlorine pesticides (OCP) is associated with the development of diabetes mellitus (DM). In Mexico, DM is a public health problem that might be related to the historical intense use of OCP. We aimed to evaluate, the association between DM and serum concentrations of OCP mixtures, and identify the main contributors within them. Methods: We conducted a secondary cross-sectional analysis on the control group from a breast cancer population-based case-control study conducted from 2007 to 2011 in Northern Mexico. We identified 214 self-reported diabetic women and 694 non-diabetics. We obtained direct information about sociodemographic, lifestyle and reproductive characteristics. We determined 24 OCP and metabolites in serum by gas chromatography using an electron capture micro detector. We used Weighted Quantile Sum regression to assess the association of DM and exposure to multiple OCP, and the contribution of each compound within the mixture. Results: We found a positive adjusted association between DM and an OCP mixture (OR: 2.63, 95%CI: 1.85, 3.74), whose primary contribution arose from p, p'-DDE (mean weight 23.3%), HCB (mean weight 17.3%), trans nonachlor (mean weight 15.4%), o, p'-DDE (mean weight 7.3%), heptachlor epoxide (mean weight 5.9%), oxychlordane (mean weight 4.7%), and heptachlor (mean weight 4.5%). In addition, these OCP along with p, p'-DDT and cis chlordane, were of concern and remained associated when excluding hypertensive women from the analysis (OR 2.55; 95% CI 1.56, 4.18). Conclusions: Our results indicate, for the first time in a Latin-American population, that the concomitant exposure to multiple OCP is associated with DM. Further research is needed since the composition of OCP mixtures may vary according to regional pesticides use patterns. [ABSTRACT FROM AUTHOR]

Quantifying electron trapping and transfer to small molecules is crucial for interfacial chemistry. In an astrochemical context, we study how NH3 clusters in both crystalline and amorphous forms can capture low-energy electrons to form ammoniated electrons. Electron affinities, vertical detachment energies, and vertical attachment energies were computed via ab initio static and dynamics simulations, (DFT, DLPNO-CCSD(T);AIMD), for (NH3) n clusters (n = 4, 5, 6, 8, 14, 23, and 38). Our results indicate that the clusters could trap and stabilize the unpaired electron which is always externally localized on the clusters. Interactions of the ammoniated electron clusters with astrochemically relevant molecules indicate that electron transfer to water and methanol are feasible, forming the radical anions (H2O)−· and (CH3OH)−·. The trapping of electrons by both crystalline and amorphous NH3 ices, and subsequent transfer to small molecules, highlights 'astro-electrochemical' reactions, and has implications for both astrochemistry as well as terrestrial cluster science. [ABSTRACT FROM AUTHOR]

We report angle-resolved energy spectra of electron emitted in the interaction of slow singly charged heavy ions with Mg surface. The work is focused mainly on the excitation of plasmons of Mg under Argon impact. Potential excitation of plasmons occurs when incoming ions are neutralized at the expense of the potential energy carried by incoming ions. The process competes with the known mechanisms of neutralization via Auger transitions. Differently from Al samples, our results show that the neutralization of Ar+ ions at Mg is dominated by the excitation of surface plasmons by the potential energy released in the electron capture process that neutralizes incoming ions. Bulk plasmon excitation is observed at higher impact energy and is ascribed to fast electrons excited by the transfer of the kinetic energy of incoming particles. The data show that bulk plasmon excitation occur inside the bulk, while the theoretically predicted excitation by potential energy transfer of incoming projectiles is not observed. [ABSTRACT FROM AUTHOR]

Context: In cellular environments, the reduction of disulfide bonds is pivotal for protein folding and synthesis. However, the intricate enzymatic mechanisms governing this process remain poorly understood. This study addresses this gap by investigating a disulfide bridge reduction reaction, serving as a model for comprehending electron and proton transfer in biological systems. Six potential mechanisms for reducing the dimethyl disulfide (DMDS) bridge through electron and proton capture were explored. Thermodynamic and kinetic analyses elucidated the sequence of proton and electron addition. MD-PMM, a method that combines molecular dynamics simulations and quantum-chemical calculations, was employed to compute the redox potential of the mechanism. This research provides valuable insights into the mechanisms and redox potentials involved in disulfide bridge reduction within proteins, offering an understanding of phenomena that are challenging to explore experimentally. Methods: All calculations used the Gaussian 09 software package at the MP2/6–311 + g(d,p) theory level. Visualization of the molecular orbitals and electron densities was conducted using Gaussview6. Molecular dynamics simulations were performed using GROMACS with the CHARMM36 force field. The PyMM program (Python Program for QM/MM Simulations Based on the Perturbed Matrix Method) is used to apply the Perturbed Matrix Method to MD simulations. [ABSTRACT FROM AUTHOR]

The capacitance–voltage (C – V) and conductance–voltage (G – V) characteristics of GaN metal–insulator–semiconductor (MIS) structures have a frequency dependence due to the capture and emission of electrons by the high density of the interface states. However, the details of how an interface state affects C – V and G – V characteristics is still not well understood. In this paper, we report a numerical modeling method that can simulate the frequency dependent C – V and G – V characteristics of GaN MIS structures. [ABSTRACT FROM AUTHOR]

The scattering dynamics of electron capture in e+$$ {\mathrm{e}}^{+} $$‐H(1 s) scattering under dense semi‐classical plasma (DSCP) environments has been investigated theoretically. Coupled multi‐channel two‐body Lippmann‐Schwinger equations have been solved by retaining e+$$ {\mathrm{e}}^{+} $$+H(1 s) and p + Ps(1 s) channels to calculate the cross sections (CS) of the electron capture process at intermediate and high incident energies. The effective interaction of the plasma charged particles is modelled by a pseudopotential which is a function of two parameters, namely the plasma screening strength and the de Broglie wavelength. A detailed study is made to explore the changes in the CSs of the above‐mentioned process with respect to the variation in the plasma screening strength and de Broglie wavelength. Significant changes are found to take place, when the screening strength and the de Broglie wavelength are varied. Specifically, the sharp minimum in the differential CS moves toward the forward direction with increasing de Broglie wavelength at a given screening strength. [ABSTRACT FROM AUTHOR]

Polybrominated diphenyl ethers (PBDEs) have been used for many years as flame retardants. Due to their physicochemical and toxicological properties, they are considered to be persistent organic pollutants (POPs). BDE-209 is the main component of deca-BDE, the one PBDE commercial mixture currently approved for use in the European Union. The aim of this study was to analyse BDE-209 in surface soil samples from Warsaw and surrounding areas (Poland) as an indicator of environmental pollution with PBDEs, and to characterise the associated health risk. A total of 40 samples were analysed using gas chromatography with electron capture detection (GC-µECD). Concentrations of BDE-209 in soil ranged from 0.4 ng g−1 d.w. (limit of quantification) to 158 ng g−1 d.w. Overall, 52.5% of results were above the method's limit of quantification. The highest levels were found at several locations with heavy traffic and in the vicinity of a CHP plant in the city. The lowest concentrations were observed in most of the samples collected from low industrialized or green areas (<0.4 to 1.68 ng g−1 d.w.). Exposure to BDE-209 was estimated for one of the most sensitive populations, i.e., young children. The following exposure routes were selected: oral and dermal. No risk was found to young children's health. [ABSTRACT FROM AUTHOR]