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A direct mass spectrometry method utilizing reactive paper spray ionization was developed for sensitive cannabinoid quantitation in biofluid matrices. The ca. 2-minute sample measurements used on-paper derivatization to significantly increase paper spray mass spectrometry (PS-MS) positive ion mode sensitivity while minimizing sample preparation steps. Calibrations demonstrate high linearity, with R2 > 0.99 for (−)-trans-Δ9-tetrahydrocannabinol (THC) in oral fluid and 11-nor-9-carboxy-Δ9-tetrahydrocannabinol (THC-COOH) in urine. The limit of detection and lower limit of quantitation were 0.78 and 10 ng mL−1 for THC in oral fluid and 1.3 and 10 ng mL−1 for THC-COOH in urine, respectively. THC-COOH levels measured by reactive PS-MS in seven spiked human urine samples showed bias of −9.4 to 5.9%, and percent difference values of −16.8 to 9.8% in comparison with a reference LC-MS method. Based upon the method simplicity, validation experiments, sensitivity, and rapidity, we conclude that reactive PS-MS has potential applications for rapid cannabinoid drug testing in urine and oral fluid. [ABSTRACT FROM AUTHOR]

[Display omitted] • GQD-DDT and GQD-MPA was synthesized using novel hydrothermal protocol. • GQD-DDT and GQD-MPA was used for the identification of cations using colorimetric and spectrophotometric assay. • GQD-DDT and GQD-MPA have well activity for ion sensing in aqueous solution. This study describes the synthesis of various types of thiolated-graphene quantum dots (GQDs) for the simultaneous multi-sensing of heavy metal ions using one-droplet microfluidic paper-based analytical devices (OD- µ PADs). For the first time, functionalized GQDs were synthesized and stabilized on the surface of hydrophobic fiber-glass with simple manufacturing and assembly strategy towards colorimetric chemosensing of ions including iron, copper, cobalt, mercury, chrome, manganese, and nickel. For this purpose, GQDs are functionalized by various organic species including cysteamine, decanethiol, and mercaptopropionic acid (MPA) towards specific electrostatic interaction with metal ions of Fe (II), Cu (II), Co(II), Hg (II), Mn (II), and Ni (II). Therefore, an innovative GQDs-based miniaturized chemo-system was proposed for the environmental analysis. Additionally, the results were confirmed using fluorescence spectrometry as an optical detection method. Finally, this simple and efficient colorimetric platform was used for facile metal ions detection in human urine models, and environmental fluids, which can provide a commercial device for sensing contaminants by non-professional users in biomedical/environmental mixture. As an economical technique, this platform presents a "mix-and-sense" system without dye (as a side substance) or chemical treatments. The low instrumental requirements, the color uniformity, and the disposability of OD- μ PADs approve the commercial application of the engineered ion-chemosensor. [ABSTRACT FROM AUTHOR]

Rationale: Smoking is responsible for one in five deaths around the world. Thus, governments have been trying to reduce the number of active smokers by increasing taxes on products. This scenario creates a new problem by raising the consumption of illegally traded cigarettes, which are often seized and analyzed by police forces. Methods: Legal and illegal cigarette samples were extracted and analyzed using paper spray ionization mass spectrometry (PS-MS). The mass spectrometer was set to operate in full-scan positive ion mode to yield representative chemical profiles of each sample. The results were used to build a chemometric model using partial least squares discriminant analysis (PLS-DA) to discriminate between both sets of samples, i.e. legal and illegal. Results: The PS-MS procedure was fast, simple and efficient, yielding high-quality and reproducible mass spectra with a very good signal-to-noise ratio. Even though all samples displayed visually indistinguishable mass spectra, the PS-MS data handled by the PLS-DA approach furnished a model that reached sample classification with rates of 100% and 80% for the training and validation sets, respectively. Conclusions: A novel methodology was successfully developed associating the PSMS technique with chemometric analysis to differentiate between legal and illegal cigarettes. The PS-MS technique proved to be adequate for obtaining fingerprints of such types of samples despite high complexity, and a PLS-DA model was successfully constructed achieving 82.1% accuracy. [ABSTRACT FROM AUTHOR]

Accumulation of interfacial space charge in oil-paper interface is a critical issue in insulation diagnostics of transformers. This interfacial charge mainly accumulates due to the conductivity difference of oil and paper. Accumulation of interfacial charge leads to localized field enhancement, which further leads to partial discharges and acceleration in the aging of insulation. Therefore, from the point of view of transformer insulation diagnostics, assessment of interfacial charge is very important. However, it is not easy to estimate interfacial space charge behavior from the transformer diagnostics methods currently in use. In case of Polarization-Depolarization Current (PDC) measurement, a well known method for transformer condition monitoring, the effect of interfacial charge is reflected in the non-linearity of current response during polarization and de-polarization. During de-polarization process, a part of the interfacial charge accumulated during polarization period is absorbed by the electrodes producing a current, which is difficult to separate using conventional linear dielectric theory. In this paper, an attempt has been made to separate this current component from de-polarization current through considering charge de-trapping mechanism. Terming this current component as de-trapping current, its relationship with other parameters of transformer insulation is discussed. The developed methodology has been applied on several practical transformers. It was observed that the time constant of de-trapping current is related to the paper conductivity, oil conductivity, dissipation factor and age of the insulation. [ABSTRACT FROM PUBLISHER]

Here, we report a highly water‐soluble colorimetric and fluorescent pH probe that works in the pH range 0.2–3.0. The probe showed a rapid response, high stability, and excellent reversibility to acidity. Moreover, the fluorescence of probe was not influenced by the existence of high concentration of cations. The pKa of probe was calculated to be 2.25 ± 0.06. Furthermore, the pH test papers coated with the probe exhibited a distinct color change in acidic conditions. [ABSTRACT FROM AUTHOR]

The non-stick properties of parchment papers are achieved by polydimethylsiloxane (PDMS) coatings. During baking, PDMS can thus be extracted from the silicone-coated parchment into the baked goods. Positive-ion direct analysis in real time (DART) mass spectrometry (MS) is highly efficient for the analysis of PDMS. A DART-SVP source was coupled to a quadrupole-time-of-flightmass spectrometer to detect PDMS on the contact surface of baked goods after use of silicone-coated parchment papers. DART spectra from the bottom surface of baked cookies and pizzas exhibited signals because of PDMS ions of the general formula [(C2H6SiO)n + NH4]+ in the m/z 800-1900 range. [ABSTRACT FROM AUTHOR]

The outcomes of this work highlight the development and validation of a rapid and simple manifold for determination of exchangeable cations [calcium (Ca), magnesium (Mg), sodium (Na), and potassium (K)] and cation exchange capacity (CEC) in soil. First, the performance of the manifold was evaluated to determine the best conditions to use: filter assembly, volume and number of aliquots of extracting solution, and the use of vacuum. Second, the analytical performance was study from trueness and precision analysis. For that, soil samples with assigned values, an in house reference material and unknown soil samples, were used, comparing their results with those obtained using the classical extraction method (agitation, centrifugation, and filtration). The performance study showed that a filter system assembled with S&S Nº859 type filter paper, cotton, and plastic piece is better to the other studied options. Four aliquots of 10 mL extracting solution and a few seconds of vacuum between additions is recommended to achieve the best recovery. The extraction procedure proposed using the manifold demonstrated to be accurate, and so can effectively replace the classical method for the extraction of exchangeable cations and CEC in soils. Regarding simplicity, rapidity, and simultaneity, the manifold method could be the method of choice for extraction up to 24 samples. Moreover, the manifold method significantly reduces the laboratory supplies and instrument used in the extraction steps in the classical method, attaining better efficiency and reducing costs associated to this stage of the analysis. [ABSTRACT FROM AUTHOR]

Keywords: amides; carbodications; carbocations; cations; Lewis acids EN amides carbodications carbocations cations Lewis acids 1 1 1 10/24/23 20231018 NES 231018 B Dicationic diiminium pyridine adducts b distinctively concentrate their positive charges at the diiminium carbon atom, a characteristic vividly portrayed in their molecular electrostatic potential. Amides, carbodications, carbocations, cations, Lewis acids. [Extracted from the article]

The fluid description is widely used for the multi-dimensional modeling of low temperature plasmas with complex chemistries due to their relative low computational cost. It relies, however, on a series of simplifying assumptions and some truncation of the moment equations for describing the non-equilibrium between the electrons, positive ions, negative ions, and the neutrals. In this paper, the classical assumption of isothermal negative ions is revisited for electronegative plasmas and, more particularly, for the fluid modeling of the transition between the plasma and its sheath. To do so, and in contrast to previous studies, the energy balance equation for the negative ions is also computed, and it allows us to derive the polytropic coefficient γ of the negative ions in addition to one of the positive ions. Strong variations in the sheath and presheath of the negative ions temperature and their polytropic coefficient are observed. The polytropic coefficient is shown to be a strongly varying function of space having for consequence that the negative ions are isothermal only in a very narrow extension of the presheath. For the case considered in this paper, both positive and negative ion flows are nearly adiabatic at the sheath-edge and become adiabatic inside the sheath. This paper shows that classical fluid modeling assumptions need to be verified for each system under consideration, most particularly while modeling the transition from plasma to a wall. [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]

Cation exchange is a versatile post-synthetic method to explore a wide range of nanoparticle compositions, phases, and morphologies. Recently, several studies have expanded the scope of cation exchange to magic-size clusters (MSCs). Mechanistic studies indicated that MSC cation exchange undergoes a two-stage reaction pathway instead of the continuous diffusion-controlled mechanism found in nanoparticle cation exchange reactions. The cation exchange intermediate, however, has not been well-identified despite it being the key to understanding the reaction mechanism. Only indirect evidence, such as exciton peak shifts and powder x-ray diffraction, has been used to indicate the formation of the cation exchange intermediate. In this paper, we investigate the unusual nature of cation exchange in nanoclusters using our previously reported CdS MSC. High-resolution mass spectra reveal two cation exchanged reaction intermediates [Ag2Cd32S33(L) and AgCd33S33(L), L: oleic acid] as well as the fully exchanged Ag2S cluster. Crystal and electronic structure characterizations also confirm the two-stage reaction mechanism. Additionally, we investigate the Cu/CdS MSC cation exchange reaction and find a similar two-stage reaction mechanism. Our study shows that the formation of dilutely exchanged intermediate clusters can be generally found in the first stage of the MSC cation exchange reaction. By exchanging different cations, these intermediate clusters can access varying properties compared to their unexchanged counterparts. [ABSTRACT FROM AUTHOR]

Phosphates, whose obvious disadvantage is the relatively small birefringence, can be overcome by the introduction of post-transition metal cations containing stereochemically active lone-pair electrons. In this paper, two new compounds were successfully explored in the A–Sb–P–O system, i.e. Cs2Sb3O(PO4)3 (CsSbPO) and (NH4)2Sb4O2(H2O)(PO4)2[PO3(OH)]2 (NH4SbPOH). Transmission spectra show that CsSbPO has a surprising transmission range with a UV cutoff edge of 213 nm. First-principles calculations show that both compounds have a wide band gap (5.02 eV for CsSbPO and 5.30 eV for NH4SbPOH) and enlarged birefringence (Δn = 0.034@1064 nm for CsSbPO and Δn = 0.045@1064 nm for NH4SbPOH). The results of real-space atom-cutting investigations show that the distorted [SbOx] polyhedra originating from the asymmetric lone pair electrons give the main contribution to the total birefringence and overcome the disadvantage of small birefringence of phosphates but maintain wide transition windows. [ABSTRACT FROM AUTHOR]

Antiphase bursting related to the rhythmic motor behavior exhibits complex dynamics modulated by the inhibitory synaptic current (Isyn), especially in the presence of the hyperpolarization-activated cation current (Ih). In the present paper, the dynamics of antiphase bursting modulated by the Ih and Isyn is studied in three aspects with a theoretical model. Firstly, the Isyn and the slow Ih with strong strength are the identified to be the necessary conditions for the antiphase bursting. The dependence of the antiphase bursting on the two currents is different for low (escape mode) and high (release mode) threshold voltages (Vth) of the inhibitory synapse. Secondly, more detailed co-regulations of the two currents to induce opposite changes of the bursting period are obtained. For the escape mode, increase of the Ih induces elevated membrane potential of the silence inhibited by a strong Isyn and shortened silence duration to go beyond Vth, resulting in reduced bursting period. For the release mode, increase of the Ih induces elevated tough value of the former part of the burst modulated by a nearly zero Isyn and lengthen burst duration to fall below Vth, resulting in prolonged bursting period. Finally, the fast-slow dynamics of the antiphase bursting are acquired. Using one-and two-parameter bifurcations of the fast subsystem of a single neuron, the burst of the antiphase bursting is related to the stable limit cycle, and the silence modulated by a strong Isyn to the stable equilibrium to a certain extent. The Ih mainly modulates the dynamics within the burst and quiescent state. Furthermore, with the fast subsystem of the coupled neurons, the silence is associated with the unstable equilibrium point. The results present theoretical explanations to the changes in the bursting period and fast-slow dynamics of the antiphase bursting modulated by the Isyn and Ih, which is helpful for understanding the antiphase bursting and modulating rhythmic motor patterns. [ABSTRACT FROM AUTHOR]

Hydrochromic materials, which change color in response to moisture, are highly sought‐after due to some unique applications such as moisture detection, humidity monitoring, anti‐counterfeiting, and sweat‐pore mapping. We herein report a new thioxanthene‐9‐ols/thioxanthylium cations hydrochromic system. The hydrochromic thioxanthylium cations can be generated/regenerated by exposing a chemically stable thioxanthene‐9‐ol to trifluoroacetic acid (TFA). The intensely colored thioxanthylium cations can be chemically reverted to the colorless thioxanthene‐9‐ol. Interestingly, the conversion between thioxanthene‐9‐ol and its cation species was found to be highly reversible in most cases (up to 50 activation‐deactivation cycles). The color and moisture‐sensitivity of thioxanthylium cations were also validated to be tunable via functionalization of the thioxanthene core with different aliphatic and aromatic groups at its 9 or 2,7‐positions. Finally, paper probes were prepared using solution‐immersion and inkjet‐printing techniques to demonstrate the system's potential applications in humidity sensing and anti‐counterfeiting [ABSTRACT FROM AUTHOR]

In this work, we have reviewed non-covalent interactions in technetium hexahalide compounds and obtained eight new compounds of the CatnTcHal6 type, where Cat = dimethylammonium, tetramethylammonium, caffeinium, benzothiazolium, nicotinamidium, and pyrazolium, and Hal = Cl, Br. SCXRD studies were carried out for new compounds. In some compounds, halide anions and/or crystallization water were present. In the compounds obtained, an essential influence on the formation of structures and crystal packing is exerted by the molecules of crystallization water and halide ions. Diethylammonium and nicotinamidium compounds, whose structures do not contain other ions and contain sufficiently strong non-covalent interactions, best bind hexahalotechnetates. π-Stacking interactions, anion–π interactions, and halogen bonds were found in the structures. The percentage contribution of the H⋯Hal/Hal⋯H interactions in the transition from fluorine to bromine in TcHal62− anions decreases, while the contribution of interactions of other types increases. The greatest variety of interactions in anions is observed for compounds of caffeinium and nicotinamidium with TcBr62−. The paper considers the processes of thermolysis of some new and previously known CatnTcHal6 compounds with various cations. It is shown that the thermal stability of the compounds is only due to the properties of the organic cation and does not depend on the nature of the halogen. The proposed stages of the process of thermolysis of the TcHal62− anion, accompanied by the reduction of technetium to metal, have been established. [ABSTRACT FROM AUTHOR]

We report the vacuum-ultraviolet threshold-photoelectron spectrum of HC5N recorded over a wide spectral range, from 84 000 to 120 000 cm−1, with a 120 cm−1 spectral resolution, better than what was achieved in previous photoelectron studies, and with mass selectivity. The adiabatic ionization potential of cyanobutadiyne is measured at 85 366 (±40) cm−1. Assignment of the vibrational bands of the four lowest electronic states X+2Π, A+2Π, B+2Σ+, and C+2Π are performed, supported by high level ab initio calculations which are fully detailed in Paper II [B. Gans et al., J. Chem. Phys. 150, 244303 (2019)] and by Franck-Condon simulations. Only vibrational stretching modes are observed in the threshold-photoelectron spectra. The ground state of HC5N+ exhibits a vibrational progression in the ν2 stretching mode involving mainly the elongation of the C≡C triple bonds, whereas the A+ and C+ excited electronic states show a progression in the stretching mode mainly associated with the elongation of the C≡N bond, i.e., ν4 and ν3, respectively. The B+ state appears almost as a vibrationless structure in close vicinity to the A+ state. [ABSTRACT FROM AUTHOR]

It is important to study the steel corrosion inhibition behavior in complex chloride salt environments. This paper uses the fact that calcined layered double hydroxides (CLDHs) have a certain memory effect, which means that it can reabsorb water and anions and partially restore the lamellar structure under certain conditions. This work investigated the influence of cation types on the steel corrosion inhibition behavior of CLDH in saturated calcium hydroxide solution using equilibrium isotherms of Cl− uptake, the electrochemical method, X-ray diffraction (XRD), Fourier-transform infrared (FTIR), and scanning electron microscopy (SEM) techniques. The results show that the corrosion inhibition of the CLDH is affected by the cation types in the following order: Ca2+>Mg2+>K+≈Na+·Na+ and K+ increase the pH of the solution and decrease the corrosion inhibition of CLDH. The addition of Mg2+ can promote the reconstruction of Mg-Al-Zn-Cl hydrotalcite. The addition of Ca2+ can promote the formation of new Ca-Al layered double hydroxide (Ca-Al-LDH) and improve the corrosion inhibition. [ABSTRACT FROM AUTHOR]

• The mechanism of organic electrode weakening self-discharge effect of dual-ion battery was explored. • The performance of metal-free dual-ion batteries in different ionic liquid electrolytes was investigated. • The method of reducing the dissolution of organic electrode in ionic liquid electrolyte was discussed. The strong self-discharge reaction is one of the key factors limiting the practical use of dual-ion batteries, which leads to low coulombic efficiency and discharge capacity loss. It is of great significance to effectively reduce the self-discharge effect through redox reactions between organic electrodes and electrolytes. Herein, a dual-ion battery study that uses 1,4,5,8-naphthalenetetracarboxylic dianhydride as the anode and 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide as the electrolyte is conducted. Due to the introduction of organic materials, the storage mechanism of cations on the anode is changed, which weakens the self-discharge effect. The battery shows a low self-discharge rate of 6.12% h−1 and a high discharge capacity of 114 mAh g−1. The voltage declines by only 0.14 V after resting for 15 h due to the strong redox reaction between Pyr 14 + cations and the C O groups of NTCDA. Meanwhile, a double-layer filter paper system with small porosity is used to improve the cycle performance of the battery. [ABSTRACT FROM AUTHOR]

In the past 20 years, perovskite-related research has attracted wide attention. The related research into two-dimensional/quasi-two-dimensional perovskite has propelled the research of perovskite materials to a new height. To improve the properties of quasi-2D perovskite, improve the stability of materials, and achieve specific functions, using different types, volumes, and lengths of organic spacers is an essential method. In this paper, quasi-2D perovskites with EDA (ethylene diammonium), PDA (1,3-propanediammonium), and BDA (1,4-butanediammonium) (m = 2–4) as organic spacers were prepared, and the effects of different organic spacers on the 2D perovskite were investigated. The results show that the length of the organic spacer significantly impacts the perovskite's properties. A shorter organic spacer can effectively reduce the quantum confinement and dielectric confinement in perovskite. It should be noted that if the organic spacer is too short, the stability of the quasi-2D perovskite will be greatly reduced. [ABSTRACT FROM AUTHOR]

A superatom is a cluster of atoms that acts like a single atom. Two main groups of superatoms are superalkalis and superhalogens, which mimic the chemistry of alkali and halogen atoms, respectively. The ionization energies of superalkalis are smaller than those of alkalis (<3.89 eV for cesium atom), and the electron affinities of superhalogens are larger than that of halogens (>3.61 eV for chlorine atom). Exploring new superalkali/superhalogen aims to provide reliable data and predictions of the use of such compounds as redox agents in the reduction/oxidation of counterpart systems, as well as the role they can play more generally in materials science. The low ionization energies of superalkalis make them candidates for catalysts for CO2 conversion into renewable fuels and value-added chemicals. The large electron affinity of superhalogens makes them strong oxidizing agents for bonding and removing toxic molecules from the environment. By using the superatoms as building blocks of cluster-assembled materials, we can achieve the functional features of atom-based materials (like conductivity or catalytic potential) while having more flexibility to achieve higher performance. This feature paper covers the issues of designing such compounds and demonstrates how modifications of the superatoms (superhalogens and superalkalis) allow for the tuning of the electronic structure and might be used to create unique functional materials. The designed superatoms can form stable perovskites for solar cells, electrolytes for Li-ion batteries of electric vehicles, superatomic solids, and semiconducting materials. The designed superatoms and their redox potential evaluation could help experimentalists create new materials for use in fields such as energy storage and climate change. [ABSTRACT FROM AUTHOR]

Recently, polymer inclusion membranes (PIMs) have surfaced as a viable solution for selective transport and metallic ions separation. The efficiency of such membranes is subject to a number of factors, including the preparation method and relevant physico-chemical characteristics. In this paper, an improvement of a novel category of PIMs for performing ions separation is reported. The membranes were prepared using a mixture of two polymers: cellulose triacetate (CTA) and poly(methyl methacrylate) (PMMA), three different carriers, Aliquat 336 (basic), di-(2-ethylhexyl) phosphoric acid (D2EHPA) (acid) and tributyl phosphate (TBP) (neutral) and plasticized by dioctyle phthalate (DOP). All synthesized membranes were characterized using Fourier Transform Infrared (FTIR) spectroscopy, Thermogravimetric Analysis (TGA) and Scanning Electron Microscopy (SEM). A study of the transport of Co(II), Cu(II), Ni(II) and Pb(II) species using the synthesized membranes was conducted. Our results indicate that facilitated transport through PIMs is an effective way of solving the permanent problem of membrane stability. [ABSTRACT FROM AUTHOR]

In fair weather, the vertical atmospheric electric field is oriented downward (positive in the earth surface ordinate system) in the global atmospheric circuit. Some researchers have revealed the unique phenomenon whereby once an upward vertical atmospheric electric field is observed in fair weather, an earthquake (EQ) follows within 2–48 h regardless of the EQ magnitude. However, the mechanism has not been explained with a suitable physical model. In this paper, a physical model is presented considering four types of forces acting on charged particles in the air. It is demonstrated that the heavier positive ions and lighter negative ions are rapidly separated. Finally, a reversed fair weather electrostatic field is formed by the above charge separation process. The simulation results have instructive significance for future observations and hazard predictions and still need further research. [ABSTRACT FROM AUTHOR]

Hybrid halocuprates(I) are nowadays the subject of intensive studies as promising materials for various optoelectronic applications. This class of materials is characterized by wide structural diversity enabled by a great variety in the size and shape of organic cations. Therefore, the study of composition–structure–property relationships is a key step for the rational design of new halocuprate materials with desired properties. In this paper, we comprehensively studied MABr/CuBr and FABr/CuBr systems (MA+ = methylammonium and FA+ = formamidinium) and established the existence of five novel phases (namely, MACu2Br3, FA2[Cu4Br6], MACuBr2, FACuBr2, and FA3CuBr4) related to four different structural types and three distinct A+ : Cu+ stoichiometries (A+ = MA+/FA+). The optical properties of the discovered phases are studied by absorption and low-temperature photoluminescence spectroscopy. Based on a crystal–chemical analysis, we explained a unique structural diversity of the MA- and FA-based bromocuprates, as well as revealed new structure–property relationships. [ABSTRACT FROM AUTHOR]

The results of an extensive ab initio study of the cyanobutadiyne cation, initially motivated by threshold-photoelectron spectroscopy experiments [see the study by Gans et al., J. Chem. Phys. 150, 244304 (2019)], are reported in the present paper. Calculations at the internally contracted multireference configuration interaction level of theory have been performed to derive the rovibronic properties of the seven lowest electronic states of HC5N+. Equilibrium geometries, rotational constants, vibrational frequencies, electric dipole moments, and spin-orbit constants have been calculated and compared with experimental data when available. Adiabatic and vertical ionization energies from the neutral ground state as well as transition energies within the cation electronic manifold are predicted, using the convergence to the complete basis set limit. The accurate description of the complex energy landscape up to 32 000 cm−1 above the ionization potential allows us to perform Franck-Condon simulations of the photoionization spectrum to the X+2Π, A+2Π, B+2Σ+, and C+2Π states and allows us to simulate the A+2Π → X+2Π emission spectrum. The vibronic perturbations occurring on the excited potential energy surfaces are revealed and discussed, in particular, for the 3 2Π surface, which presents a double-well topography. [ABSTRACT FROM AUTHOR]

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The Cairns-distributed electrons and positive ions in a plasma made up of a negative dust fluid are taken into account to examine the presence of arbitrary amplitude dust-acoustic solitons. It has previously been noted that nonthermal ions and thermal electrons generate both compressive and rarefactive solitons. In this paper, we noticed that nonthermal electrons together with nonthermal ions are responsible for producing the rarefactive solitons. It is found that the Sagdeev potential strongly depends on plasma parameters, such as nonthermal index α and Mach number, which, in turn, influence the Sagdeev potential and solitons significantly. We also found that the critical match number and height of soliton increase with the nonthermal parameter α. We further note that the Sagdeev potential as a function of potential φ becomes more negative and the amplitude of the soliton also enhances as the value of Mach number rises. It is concluded that the model presented here based on nonthermal ions and electrons in a negative dust fluid provides a worthy interpretation for electrostatic solitons observed in space plasmas. [ABSTRACT FROM AUTHOR]

The tip size of metal protrusions is an important factor affecting corona discharge, since it influences the electric filed, the ionization range and strength around the protrusion defect. Most existing studies on the influence of protrusion tip size on corona discharge are implemented by experimental methods. However, these studies are difficult to obtain the microphysical process of charged particles, which is related to the generation of current pulses and electromagnetic (EM) waves. In this paper, a hydrodynamic simulation model is proposed to study the effect of protrusion tip size on the microphysical process and current pulses of negative corona discharge. A mapping relationship between microscopic behaviors of charged particles and current pulses is established by this simulation method. Based on the comparison of microphysical quantities, the effect of defect tip size on the detailed parameters of current pulses is clearly explained. It shows that with the increase of tip size under a constant voltage, all the five parameters of current pluses increase. The rising time is related to the effective ionization coefficient, while the falling time is dependent on the velocities of positive and negative ions. The experiment and simulation results coincide in current waveforms and all five parameters. [ABSTRACT FROM AUTHOR]

Two-color (1 + 1′) zero-electron-kinetic-energy (ZEKE) and photoionization efficiency (PIE) spectra are reported via different levels in the S1 ← S0 ( A ̃ 1 A 2 ← X ̃ 1 A 1 ) one-photon transition of jet-cooled N-methylpyrrole. The laser radiation is produced using two dye lasers, one with an 1800 l/mm grating and one with 2400 l/mm. We report spectra where the excitation and ionization radiation are produced with both combinations of the dye lasers; these spectra differ markedly. This is attributed to Wood's anomalies with the 2400 l/mm grating: one aspect is a loss in light intensity over a range of wavelengths, attributed to a resonance anomaly. Another is the appearance of a "shadow" ZEKE spectrum and PIE curve at apparently higher ionization wavenumbers; under some conditions, a third ZEKE spectrum was observed—these latter observations arise from higher-order dispersion effects, likely caused by a Rayleigh anomaly. We comment on these observations and report more representative ZEKE and PIE spectra than those presented in a recent paper by our group [A. R. Davies, D. J. Kemp, and T. G. Wright, J. Chem. Phys. 154, 224305 (2021)] for four intermediate S1 levels. [ABSTRACT FROM AUTHOR]

Hydrothermal conversion of actinide oxalates has recently gained attention as an innovative fabrication route for nuclear fuels but has remained mainly limited to tetra- or tri-valent cations. We report herein the reductive conversion of mixtures of uranyl and oxalate ions into UO2+x oxides under mild hydrothermal conditions (T = 250 °C). A multi-parametric study first led to specifying the optimal conditions in terms of pH, oxalate/U ratio and duration to provide a quantitative precipitation of uranium in the hyper-stoichiometric dioxide form with pH = 0.8; R = noxalate/nU = 3, and t = 72 hours. Particularly, pH was evidenced as a key parameter, with 3 different compounds obtained over a range of only 0.4 units. The mechanism leading to the formation of UO2+x was then investigated thanks to an in situ XANES study. Analysis of the supernatant showed that U(VI) was quickly reduced into U(IV) thanks to the presence of oxalates and/or their decomposition products in solution, following first-order kinetics. Tetravalent uranium was then hydrolysed, leading to the precipitation of UO2+x as the only crystalline phase. This study thus demonstrates that the hydrothermal conversion of actinide oxalates into oxides is an extremely versatile tool that can be implemented in a large variety of chemical systems, particularly in terms of the oxidation state of the cations initially present in solution. [ABSTRACT FROM AUTHOR]

Reactions of bromoantimonate(III) containing solutions with Br2 in the presence of different organic cations result in structurally highly diverse crystalline products readily forming halogen bonds (XBs). Herein, we add six new compounds to this palette using 1,n-bis(3-methylpyridinium)- or (4-methylpyridinium)alkane dications; the complexes were characterized using X-ray diffraction and thermogravimetric analysis (TGA). Further, we discuss all previous results in this field, including quantum chemistry investigation of the features of XBs in such compounds. [ABSTRACT FROM AUTHOR]

Co(III) complexes of the N-heterocyclic carbene ligand PY4Im (PY4Im = (1,3-bis(bis(2-pyridyl)methyl)imidazol-2-ylidene)) having the general formula [(PY4Im)Co(X)](ClO4)n (X = NCMe; n = 3: OH−, N3−, NCS−, ONO−, F−; n = 2: O2CO2−, n = 1; (N3−)3, n = 0) were prepared and structurally characterised. X-ray structural data are consistent with the presence of a trans influence due to the coordinated carbene carbon, and this is also supported by computational results. 13C NMR spectra of the complexes did not display peaks corresponding to the carbene carbon, except in the case of the [(PY4Im)Co(O2CO)]+ cation, where a peak at δ = 170.21 ppm was observed. However, HMBC spectra allowed indirect determination of the chemical shifts of the carbene carbon in the remaining complexes, owing to the geometry of the PY4Im ligand. Calculated 13C chemical shifts for the complexes showed very good agreement with the experimental values for all but the carbene carbon atoms in all cases. [ABSTRACT FROM AUTHOR]

The detection of excess toxic anions or cations in an aqueous solution through various fluorescent materials such as organic or inorganic fluorescent materials has aroused significant interest recently. Herein, a new tetraimidazole ligand 1,3-bis(1-imidazolyl)-5-[3,5-bis(1-imidazolyl)-phenoxymethyl]-benzene (timpb) and its two Cd(II) metal–organic frameworks {[Cd2(1,4-bdc)2(timpb)]·5.5(H2O)}n (1) (1,4-benzenedicarboxylic acid = 1,4-H2bdc) and {[Cd2(4,4′-bpdb)2(timpb)]·(MeCN)·2.5(H2O)}n (2) (4,4′-biphenyldicarboxylic acid = 4,4′-H2bpdb) were synthesized. Through X-ray single crystal diffraction analysis, 1 can be considered as a 2-fold interpenetrating pillared-bilayer framework formed by linking [Cd2(1,4-bdc)4]n layers with pairs of timpb ligands, whereas 2 exhibits a 2-fold interpenetrating 3D honeycombed framework formed by linking [Cd(4,4′-bpdb)]n chains with timpb ligands. The solid-state luminescent properties of timpb, 1 and 2 at ambient temperature were also investigated. Moreover, timpb acted as a potential luminescent sensor for the detection of cations Fe3+ or Cu2+ and the anion Cr2O72−, whereas 1 displayed high sensitivity toward the cation Fe3+ and anion Cr2O72−. [ABSTRACT FROM AUTHOR]

The use of non thermal plasma (NTP) to improve indoor air quality (IAQ) has grown considerably in recent years. This paper demonstrates the advantage of NTP for IAQ improvement in terms of particulate matter (PM) removal. The PM removal mechanism using active air ions and radicals has been investigated. From the developed dielectric barreir discharge (DBD) air plasma reactor, the total PM removal efficiency of 61.72% has been achieved at an optimised concentration of negative and positive air ions in 2 hours of continuous operation. Due to the utilised sensor's limit of quantification (LOQ), PM 2.5 and PM 10 have been reduced to a certain value. The findings revealed that DBD air plasma can be effectively used for PM removal in an enclosed environment. [ABSTRACT FROM AUTHOR]

Conductivity of the poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) strongly depends on the film morphology, which can be altered by the presence of polyelectrolytes. Aqueous dispersion of PEDOT:PSS was studied with anionic sodium polyacrylate (PA) and cationic poly(dimethyldiallylammonium chloride) (pDADMAC) polyelectrolytes that are typically used in papermaking as retention aids and dispersing agents in the paper pigment coating formulations. Spin-coated PEDOT:PSS films on a PA coated glass formed non-uniform layers with lowered conductivity compared to the reference PEDOT:PSS films on a clean glass substrate. On contrary, spin-coated PEDOT:PSS on a pDADMAC coated glass formed uniform layers with good conductivity. These results point out the importance of surface chemistry when using renewable and recyclable paper-based substrates with the PEDOT:PSS films. [ABSTRACT FROM AUTHOR]

This Review Article compares new experimental and corresponding semiclassical Stark broadened data for non-hydrogenic spectral lines of neutral atoms and positive ions. This Review covers the period 2008 until the end of 2020 and presents the continuation of previous critical reviews from 1976 (two), 1984 (two), 1990, 2002, and one from 2009. This Review reports the Stark broadening parameters of 1665 spectral lines belonging to 35 elements with 61 different atomic and ion species. The data are taken from 60 papers. Experimental data are arranged by elements and spectra, and these are reported in tables in alphabetical and numerical order, respectively. Each experimental Stark broadening parameter is followed with estimated accuracy. The experimental Stark broadening and shift data presented in the tables are compared with the corresponding semiclassical results available in the literature. In addition, for comparison experiments versus semiclassical theoretical Stark broadening parameters, a numerically improved theoretical approach developed based on Griem and co-workers' theory is used to evaluate Stark widths and shifts of all studied lines whenever required atomic energy levels data and transition probabilities are available. At the end of the text report, for each analyzed neutral or ion species, the information about the location of the same species data in preceding reviews is given. [ABSTRACT FROM AUTHOR]

The structure of a plasma sheath has been investigated in front of a caesium‐coated metallic plate, using a simple theoretical model. Along with the electrons, the plasma is composed of multi‐species of positive ions, and surface and volume produced negative ions. While the volume produced negative ions are common in many plasma processing chambers, the surface produced negative ions are of critical importance, especially to the Neutral Beam Injection (NBI) systems. The surface negative ions are produced via the coated metallic plate. With a single species of positive ion, the Bohm criterion, which determines the sheath edge potential, is multi‐valued for a specific range of electronegativity (α0$$ {\alpha}_0 $$). The width of the multi‐valued region has been reported to increase with the surface production yield (δ$$ \delta $$). Calculations are done for hydrogen plasma with a slight admixture of a second gas such as argon. Besides discussing the differences brought in by the mere presence of a second ion, the paper highlights the importance of the positive ion current density in determining the Bohm criterion. In addition, the effect of three species of positive ions in the surface production process has been discussed. [ABSTRACT FROM AUTHOR]

This paper investigates four of the constitutional isomers of Si2H2+, namely the butterfly, vinylidene‐like, monobridged, and trans structures. These isomer geometries were all studied using the CCSD(T) method with basis sets as large as cc‐pV5Z. Higher level methods CCSDT and CCSDT(Q) were used for final energetics. It is found that the butterfly isomer has the lowest energy, followed by vinylidene‐like and monobridged structures; the trans structure has the highest energy of the four. All structures were compared with their neutral counterparts. Partial charges are computed and it is found that all isomers share the positive charge between the silicon atoms. NBO analysis shows that the cation Si−Si bond order is reduced by 0.5 relative to the neutral versions of the same isomer in the case of the butterfly, vinylidene‐like, and monobridged; and reduced by 0.6 for the trans isomer. Vibrational frequencies, infrared intensities, and dipole moments are predicted to encourage the spectroscopic identification of Si2H2+. [ABSTRACT FROM AUTHOR]

Supercapacitors have many applications in new energy and other high-tech fields. The desolvation effect on ions affects the capacity size of supercapacitors, and there are few relevant studies published in this field at present. In this experiment, bilayer graphene (BG) with a layer spacing of 4–10 Å was used as a model of flat pores and was calculated with first-principles calculations, which can effectively simulate the adsorption behaviour of porous carbon. The reaction energies of ions, propylene carbonate, and ionic complexes in bilayer graphene with different layer spacings were calculated, and the desolvation behaviour of lithium salt cations (Li+), tetraethyl quaternary ammonium salt cations (TEA+), triethyl methyl quaternary ammonium salt cations (TEMA+), and bipyrrolidinium quaternary ammonium salt cations (SBP+) was investigated. The calculation was based on density functional compact bound (DFTB+) software. The calculated results show that in the stacked system, the complete desolvation size of the TEA+ reaches 5.6 Å, the complete desolvation size of the TEMA+ reaches 4.9 Å, the complete desolvation size of the SBP+ reaches 4.8 Å, and the complete desolvation size of the Li+ reaches 5.4 Å, with the organic electrolyte cations showing a positive trend in the complete desolvation size as the ion radius increases. An in-depth analysis of the data shows that Li+, TEA+, TEMA+, and SBP+ ion radii play a dominant role in the size of desolvation. The results of this paper provide an effective aid for the selection of organic electrolytes to increase the capacity of supercapacitors. [ABSTRACT FROM AUTHOR]

This paper presents an original investigation into the axial evolution of streamer stem during a dark period in long spark discharge. To obtain thermodynamic morphology and temperature distribution of stems, we set up a quantitative schlieren system with the temporal and spatial resolutions of 0.37 μs and 31 μm/pixel, respectively. The quantitative schlieren observation experiments of positive leader discharge with a 1.0 m rod-plate gap were carried out, and the time-resolved quantitative schlieren images were captured. Furthermore, the temperature distribution of stems and its morphology evolution in the axial direction during a dark period were obtained. Due to the dispersion of first streamer discharge, the gas temperature in stem roots shows two evolutionary trends, namely, rising and falling. It was found that the gas temperature in stem decreased along the axis with the increase in the distance from stem root, and the gas temperature of a thermal thin channel was between 400 and 800 K. There is a significant dependency between axial development parameters of thermal thin channels and the first streamer discharge parameters. The phenomenon of channel abrupt elongation triggered by secondary streamer discharge was observed by the schlieren system, and the influence of characteristic parameters on the inception of secondary streamer was statistically analyzed. The ion current waveform in leader relaxation phase was measured, and it is clarified that the generation mechanism of thermal thin channels is due to the energy transfer between positive ions and neutral particles, which finally leads to the increase in gas temperature in the channels. [ABSTRACT FROM AUTHOR]

Series of cationic silicone-acrylic latexes used as surface sizing agents were prepared by using the semi-continuous emulsion polymerization of styrene and butyl acrylate in the presence of acrylamide, (2-(methacryloyloxy) ethyl) trimethyl ammonium chloride and vinyltriisopropoxysilane (A-173). The structure and properties of the cationic silicone-acrylic latexes were examined by Fourier transform infrared spectroscopy (FT-IR), dynamic light scattering (DLS) and differential scanning calorimetry (DSC). The latexes were subsequently used as surface sizing agents, and the sizing properties were evaluated using scanning electron microscope (SEM), a video-based contact angle measuring device and a Cobb absorbency tester. It was observed that the cationic silicone-acrylic latexes produced possessed remarkable chemical stability. The surface sizing agent containing this type of cationic silicone-acrylic latex, even in the absence of aluminum salt, was excellent in improving the water resistance and mechanical properties of the corrugated paper. Compared with that of the pure anionic cassava starch sizing agent, the Cobb value of the sizing agent that consisted of 99.6% anionic cassava starch and 0.4% cationic silicone-acrylic latex, in which the dosage of vinyltriisopropoxysilane was 4%, decreased by 40%, and the ring crush index increased by 20%. [ABSTRACT FROM AUTHOR]

A recent paper on Fe2 [A. Kalemos, J. Chem. Phys. 142, 244304 (2015)] critiqued our previous work on the system [Hoyer et al., J. Chem. Phys. 141, 204309 (2014)]. In this comment, we explain the nature of our previously reported potential energy curve for Fe2 and we discuss our computed properties for Fe2. Additionally, we fix a labeling error that was present in our previous work, although this error is unrelated to the main point of discussion. [ABSTRACT FROM AUTHOR]

This work presents the new-generation terminating electrolyte for isotachophoresis analysis of stilbene derivatives. The terminating electrolyte used was the aqueous solution of 4,4ʹ-bis[(1-morpholiniomethyl)spirobi(1-sila-2,5-dioxacyclopentan-3-on)at]. Stilbene derivatives were used as test substances. In order to be able to use the new terminating electrolyte, the researchers developed a new method of separation and determination of biologically active stilbene derivatives. The use of the above-mentioned terminating solution enables determination within a much wider pH range (3–12) compared to the ones mentioned in the literature. Additionally, the electrolyte presented herein can be successfully used for determination of both cations and anions. Increase of electrophoretic technique popularity had an influence on several investigations. This number is still not immense, but it has the tendency to increase. Every paper increases our knowledge. This paper is an attempt of a synthesis of information concerning electrophoretic techniques. [ABSTRACT FROM AUTHOR]

ortho-N-Substituted pyridinium cations with the weakly coordinating anion [B(C6F5)4]− have been studied and crucial structural features in the sp2 C–H borylation catalysis of 3-methylthiophene have been identified. The electron-deficiency of the aromatic core of the cation is essential for activity together with accessible protons. The spectroscopic yield of the borylation of 3-methylthiophene with catecholborane (CatBH) was optimized up to 86% and the method was further applied to other substrates such as N-alkylbenzenes. A mechanistic DFT study revealed the rate-limiting step in the catalysis to be the liberation of molecular H2 (ΔG‡ = 27.5 kcal mol−1), whereas the overall reaction was found to be exergonic by 5.1 kcal mol−1. [ABSTRACT FROM AUTHOR]

The Raman and infrared (IR) wavenumbers were computed for the Aurivillius structure ABi4Ti4O15 (ABT) (ACa, Sr, Ba) in an orthorhombic space group (A21am, No. 36, C122v) using normal coordinate analysis. This study aimed to investigate the impact of A‐site cations on vibrational phonons. The analysis of zone center phonons primarily involved numerous stretching and bending bonds, serving as force constants. These force constants were utilized to assign the calculated wavenumbers in the examined phase for the first time. The theoretical findings in this paper exhibited a favorable correlation with the wavenumbers reported in the literature. Comparisons of force constants, bond lengths, and wavenumbers were conducted to elucidate A‐site cation disordering in these intricate compounds. The outcomes indicated that, in the studied complexes, the Sr atom exhibited an ideal radius for fitting into the structure. The mass of the A‐site cations was identified as a factor contributing to tilts in the octahedra. An additional analysis was carried out to assess the impact of A‐cations on both the affected equatorial and axial bonds, providing a clearer understanding of the structure. Outer octahedra displayed greater sensitivity to A‐site cations compared with inner octahedra. A study of potential energy distribution was also conducted in this work to determine the significance of each force constant in all calculated wavenumbers. It was observed that higher wavenumbers were predominantly influenced by vibrations in oxygen atoms, while lower wavenumbers were mainly affected by A‐site cations. Notably, overdamping was observed in the lowest frequency of the BBT compound. [ABSTRACT FROM AUTHOR]

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Static time-of-flight secondary ion mass spectrometry (ToF-SIMS) was performed for acquiring the high-resolution surface spectra of four types of synthesized imidazolium ionene membranes. These novel membranes have aromatic ether–ketone–ether linkages inspired by poly(ether ether ketone) (PEEK). The PEEK-ionenes synthesized for this study have imidazolium cations placed in the polymeric backbone with bistriflimide [Tf2N]− counterions. The attention given to synthetically modified PEEK derivatives, such as PEEK-ionenes, is considerable due to their ability to selectively capture CO2 molecules and other light gases. Therefore, it is important to characterize the surface of these synthesized novel PEEK-ionenes. In this work, characteristic and unique peaks were identified in the positive spectra of each sample. The differences in mass spectra among the samples provide insights for optimizing or fine-tuning the PEEK-ionenes synthesis to achieve a high-performance CO2 separation membrane with enhanced permeability, selectivity, and mechanical stability. The SIMS spectra and identified characteristic peaks of these synthesized ionenes will serve as a reference in the positive mode, complementing the corresponding spectra reported in the negative ion mode (Paper II). [ABSTRACT FROM AUTHOR]

A series of single crystals of Ni3−xCoxB2O6 compounds with the kotoite structure and with different concentrations of transition metal ions (x = 0; 0.19; 0.6; 0.93 and 2) were obtained. The lattice parameters and atomic coordinates were determined using X-ray diffraction. The theoretical calculations using the WIEN2k package predict that nickel ions tend to occupy the 4f crystallographic position, while cobalt ions tend to occupy the 2a crystallographic position. The study of the diffuse scattering spectra and comparison of the Racah parameters for the compounds Ni3B2O6 and Co2NiB2O6 provides experimental evidence that nickel ions occupy crystallographic position 4f. [ABSTRACT FROM AUTHOR]

Owing to its high natural abundance compared to the commonly used transition (precious) metals, as well as its high Lewis acidity and ability to change oxidation state, aluminium has recently been explored as the basis for a range of single‐site catalysts. This paper aims to establish the ground rules for the development of a new type of cationic alkene oligomerisation catalyst containing two Al(III) ions, with the potential to act co‐operatively in stereoselective assembly. Five new dimers of the type [R2Al(2‐py′)]2 (R=Me, iBu; py′=substituted pyridyl group) with different substituents on the Al atoms and pyridyl rings have been synthesised. The formation of the undesired cis isomers can be suppressed by the presence of substituents on the 6‐position of the pyridyl ring due to steric congestion, with DFT calculations showing that the selection of the trans isomer is thermodynamically controlled. Calculations show that demethylation of the dimers [Me2Al(2‐py′)]2 with Ph3C+ to the cations [{MeAl(2‐py')}2(μ‐Me)]+ is highly favourable and that the desired trans disposition of the 2‐pyridyl ring units is influenced by steric effects. Preliminary experimental studies confirm that demethylation of [Me2Al(6‐MeO‐2‐py)]2 can be achieved using [Ph3C][B(C6F5)4]. [ABSTRACT FROM AUTHOR]

This paper is concerned with the initial-boundary value problem on the isentropic Euler-Poisson equations arising in plasma physics in the half space for the spatial dimension n = 1 , 2 , 3 . By assuming that the velocity of the positive ion satisfies the Bohm criterion at the far field, we establish the global unique existence and the large time asymptotic stability of boundary layer (i.e., stationary solution) in some weighted Sobolev spaces by weighted energy method. Moreover, the time-decay rates are also obtained. [ABSTRACT FROM AUTHOR]