Search

Chloromethane, CH3Cl, is the first organohalogen molecule to be detected in the interstellar medium. Using the recently generated accurate three-dimensional potential energy surface (3D-PES) for the weakly bound CH335Cl–He complex, we deduced that of CH337Cl–He. Both 3D-PESs were incorporated later into dynamical computations code for nuclear motions treatments of each isotopologue colliding with He. We determined the state-to-state (de-)excitation cross sections for transitions among the 105 lowest rotational levels of both ortho-CH335Cl and ortho-CH337Cl (up to jkɛ = 206±). For total energies up to 100 cm−1, we used the quantum close-coupling methodology, and we adopted the coupled state approach for higher energies (up to 2500 cm−1). Rate coefficients for temperatures ranging from 5 to 150 K are then deduced after averaging these cross sections over a Maxwell–Boltzmann velocity distribution. Computations show that isotopic effects are weak, validating the use of collision rates of ortho-CH335Cl for ortho-CH337Cl and vice-versa. However, we expect that our results will be helpful to accurately determine the abundances of these isotopologues in the interstellar medium and, more generally, for understanding the complex and still not fully elucidated chemistry of chlorine containing molecular species there. [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]

The state-to-state (STS) inelastic energy transfer and O-atom exchange reaction between O and CO(v), as two fundamental processes in non-equilibrium air flow around spacecraft entering Mars' atmosphere, yield the same products and both make significant contributions to the O + CO(v) → O + CO(v′) collisions. The inelastic energy transfer competes with the O-atom exchange reaction. The detailed reaction mechanisms of these two elementary processes and their specific contributions to the CO relaxation process are still unclear. To address these concerns, we performed systematic investigations on the 3A′ and 3A″ potential energy surfaces (PESs) of CO2 using quasi-classical trajectory (QCT) calculations. Analysis of the collision mechanisms reveals that inelastic collisions have an apparent PES preference (i.e., they tend to occur on the 3A′ PES), while reactive collisions do not. Reactive rates decrease significantly when the total collision energy approaches dissociation energy, which differs from the inelastic process. Inelastic rates are generally lower than the reactive rates below ∼10 000 K, except for single quantum jumps, whereas the reverse is observed above ∼10 000 K. In addition, by combining QCT with convolutional neural networks, we have established neural network (NN)-STS1 (inelastic) and NN-STS2 (reactive) models to generate all possible STS cross sections. The NN-based models accurately reproduce the results calculated from QCT calculations. In this study, all calculations have been focused on analyzing collisions at the ground rotational level. [ABSTRACT FROM AUTHOR]

An accurate description of the long-range (LR) interaction is essential for understanding the collision between cold or ultracold molecules. However, to our best knowledge, there lacks a general approach to construct the intermolecular potential energy surface (IPES) between two arbitrary molecules and/or atoms in the LR region. In this work, we derived analytical expressions of the LR interaction energy, using the multipole expansion of the electrostatic interaction Hamiltonian and the non-degenerate perturbation theory. To make these formulae practical, we also derived the independent Cartesian components of the electrostatic properties, including the multipole moments and polarizabilities, of the monomer for a given symmetry using the properties of these components and the group-theoretical methods. Based on these newly derived formulae, we developed a FORTRAN program, namely ABLRI, which is capable of calculating the interaction energy between two arbitrary monomers both in their non-degenerate electronic ground states at large separations. To test the reliability of this newly developed program, we constructed IPESs for the electronic ground state of H2O–H2 and O2–H systems in the LR region. The interaction energy computed by our program agreed well with the ab initio calculation, which shows the validity of this program. [ABSTRACT FROM AUTHOR]

The Sn-doping effects on the electrical conduction and optical properties of GaAs(631)A epilayers grown by molecular beam epitaxy were investigated. We found that the conduction type conversion, frequently observed in the doping of layers grown on high-index substrates, is avoided when tin-doping is implemented. The maximum free-carrier concentration (n) obtained in GaAs(631):Sn was 2 × 1019 cm−3, an order of magnitude higher than previously reported for GaAs(631):Si, and within the same order of magnitude for the growth of GaAs(100):Si. The electron mobility was suitable for many optoelectronic applications. Raman spectroscopy showed low lattice disorder in (631) oriented samples, compared with singular (100) samples. The photoluminescence characterization of the samples revealed the blueshift of the optical transitions close to E0 associated with the Moss–Burstein effect for Sn doping. Photoreflectance spectroscopy was used to study the doping properties at the critical points E1 and E1 + Δ1, where the major affectation with n was perceived in the broadening parameter Γ. [ABSTRACT FROM AUTHOR]

Prior studies indicate that the reaction wave can propagate from the impact surface, but the possibility and the influencing factors of the reaction wave formation are still unclear. This work investigates the propagation behavior of the shock-induced reaction wave for Ni/Al clad particle composites with varying stoichiometry (from 0.5 to 0.75 of the Ni mole fraction) through molecular dynamics simulations. It is found that the solid-state reaction processes with or without wave propagation strongly depend on the conjunction of stoichiometry and shock intensity. Within the cases of wave propagation, the calculated propagation velocity (in the range of 135–170 m/s) increases linearly or exponentially with the Ni mole fraction. Furthermore, the thermodynamic criteria for the reaction wave formation, including Al melting at the collision surface and higher temperature gradient, are established by analysis of the shock-induced high-entropy layer. In addition, microstructural characterization reveals the intrinsic mechanisms of the propagation of the reaction wave and the formation of additional reaction wave, namely, the dissolution of Ni into Al and the coalescence of reaction zones. Apart from the propagation behavior, the initial stoichiometry influences the crystallization–dissolution of B2–NiAl during reaction processes, notably through an exponential growth relationship between maximum crystallinity and the Ni mole fraction. These findings may provide a physical basis for improving traditional reaction rate models to break through phenomenological understanding. [ABSTRACT FROM AUTHOR]

A Markov state model is a powerful tool that can be used to track the evolution of populations of configurations in an atomistic representation of a protein. For a coarse-grained linear chain model with discontinuous interactions, the transition rates among states that appear in the Markov model when the monomer dynamics is diffusive can be determined by computing the relative entropy of states and their mean first passage times, quantities that are unchanged by the specification of the energies of the relevant states. In this paper, we verify the folding dynamics described by a diffusive linear chain model of the crambin protein in three distinct solvent systems, each differing in complexity: a hard-sphere solvent, a solvent undergoing multi-particle collision dynamics, and an implicit solvent model. The predicted transition rates among configurations agree quantitatively with those observed in explicit molecular dynamics simulations for all three solvent models. These results suggest that the local monomer–monomer interactions provide sufficient friction for the monomer dynamics to be diffusive on timescales relevant to changes in conformation. Factors such as structural ordering and dynamic hydrodynamic effects appear to have minimal influence on transition rates within the studied solvent densities. [ABSTRACT FROM AUTHOR]

This work combines for the first time ab initio molecular dynamics (AIMD) within the Born–Oppenheimer approximation with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is its ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N(4S) + H2(1Σ) → NH(3Σ) + H(2S) is taken as a validation test. Collision energy influences on integral cross sections for different initial rovibrational states of H2 and rotational-state distributions of the NH product are discussed, showing a good agreement with previous high-quality theoretical results. [ABSTRACT FROM AUTHOR]

We have investigated, using molecular dynamics, the surface chemistry of hydrogen incident on the amorphous and crystalline lithium oxide and lithium hydroxide surfaces upon being slowed down by a collision cascade and retained in the amorphous surface of either Li2O or LiOH. We looked for the bonding of H to the resident structures in the surface to understand a possible chain of chemical reactions that can lead to surface transformation upon H atom impact. Our findings, using Density-Functional Theory (DFT) trained ReaxFF force field/electronegativity equalization method potentials, stress the importance of inclusion of polarization in the dynamics of a Li–O–H system, which is also illustrated by DFT energy minimization and quantum–classical molecular dynamics using tight binding DFT. The resulting polar-covalent chemistry of the studied systems is complex and very sensitive to the instantaneous positions of all atoms as well as the ratio of concentrations of various resident atoms in the surface. [ABSTRACT FROM AUTHOR]

We investigated collision induced transitions in the (0, 0) band of the A2Σ+–X2Π electronic transition of nitric oxide (NO) using two-color polarization spectroscopy (TCPS). Two sets of TCPS spectra for 1% NO, diluted in different buffer gases at 295 K and 1 atm, were obtained with the pump beam tuned to the R11(11.5) and OP12(1.5) transitions. The buffer gases were He, Ar, and N2. The probe was scanned while the pump beam was tuned to the line center. Theoretical TCPS spectra, calculated by solving the density matrix formulation of the time-dependent Schrödinger wave equation, were compared with the experimental spectra. A collision model based on the modified exponential-gap law was used to model the rotational level-to-rotational level collision dynamics. A model for collisional transfer from an initial to a final Zeeman state was developed based on the difference in cosine of the rotational quantum number J projection angle with the z-axis for the two Zeeman states. Rotational energy transfer rates and Zeeman state collisional dynamics were varied to obtain good agreement between theory and experiment for the two different TCPS pump transitions and for the three different buffer gases. One key finding, in agreement with quasi-classical trajectory calculations, is that the spin-rotation changing transition rate in the A2Σ+ level of NO is almost zero for rotational quantum numbers ≥8. It was necessary to set this rate to near zero to obtain agreement with the TCPS spectra. [ABSTRACT FROM AUTHOR]

Modeling environments that are not in local thermal equilibrium, such as protoplanetary disks or planetary atmospheres, with molecular spectroscopic data from space telescopes requires knowledge of the rate coefficients of rovibrationally inelastic molecular collisions. Here, we present such rate coefficients in a temperature range from 10 to 500 K for collisions of CO2 with He atoms in which CO2 is (de)excited in the bend mode. They are obtained from numerically exact coupled-channel (CC) calculations as well as from calculations with the less demanding coupled-states approximation (CSA) and the vibrational close-coupling rotational infinite-order sudden (VCC-IOS) method. All of the calculations are based on a newly calculated accurate ab initio four-dimensional CO2–He potential surface including the CO2 bend (ν2) mode. We find that the rovibrationally inelastic collision cross sections and rate coefficients from the CSA and VCC-IOS calculations agree to within 50% with the CC results at the rotational state-to-state level, except for the smaller ones and in the low energy resonance region, and to within 20% for the overall vibrational quenching rates except for temperatures below 50 K where resonances provide a substantial contribution. Our CC quenching rates agree with the most recent experimental data within the error bars. We also compared our results with data from Clary et al. calculated in the 1980s with the CSA [A. J. Banks and D. C. Clary, J. Chem. Phys. 86, 802 (1987)] and VCC-IOS [D. C. Clary, J. Chem. Phys. 78, 4915 (1983)] methods and a simple atom-atom model potential based on ab initio Hartree–Fock calculations and found that their cross sections agree fairly well with ours for collision energies above 500 cm−1, but that the inclusion of long range attractive dispersion interactions is crucial to obtain reliable cross sections at lower energies and rate coefficients at lower temperatures. [ABSTRACT FROM AUTHOR]

A full-dimensional spin–orbit (SO)-corrected potential energy surface (PES) is developed for the Cl + CH3NH2 multi-channel system. Using the new PES, a comprehensive reaction dynamics investigation is performed for the most reactive hydrogen-abstraction reactions forming HCl + CH2NH2/CH3NH. Hartree–Fock (HF) convergence problems in the reactant region are handled by the ManyHF method, which finds the lowest-energy HF solution considering several different initial guess orbitals. The PES development is carried out with the Robosurfer program package, which iteratively improves the surface. Energy points are computed at the ManyHF-UCCSD(T)-F12a/cc-pVDZ-F12 level of theory combined with basis set (ManyHF-RMP2-F12/cc-pVTZ-F12 – ManyHF-RMP2-F12/cc-pVDZ-F12) and SO (MRCI+Q/aug-cc-pwCVDZ) corrections. Quasi-classical trajectory simulations show that the CH3-side hydrogen abstraction occurs more frequently in contrast to the NH2-side reaction. In both cases, the integral cross sections decrease with increasing collision energy (Ecoll). A reaction mechanism shifting from indirect to direct stripping can be observed from the opacity functions, scattering angle, and translation energy distributions as Ecoll increases. Initial attack angle distributions reveal that chlorine prefers to abstract hydrogen from the approached functional group. The collision-energy dependence of the product energy distributions shows that the initial translational energy mainly transfers to product recoil. The HCl vibrational and rotational energy values are comparable and nearly independent of collision energy, while the CH2NH2 and CH3NH co-products' vibrational energy values are higher than the rotational energy values with more significant Ecoll dependence. The HCl(v = 0) rotational distributions are compared with experiment, setting the direction for future investigations. [ABSTRACT FROM AUTHOR]

Pathways for NH3 decomposition to N2 and N2H4 by atmospheric pressure nonthermal plasma are analyzed using a combination of molecular beam mass spectrometry measurements and zero-dimensional kinetic modeling. Experimental measurements show that NH3 conversion and selectivity towards N2 formation scale monotonically with the specific energy input into the plasma with ~ 100% selectivity to N2 formation achieved at specific energy inputs above 0.12 J cm−3 (3.1 eV (molecule NH3)−1). The kinetic model recovers these trends, although it underpredicts N2 selectivity at low specific energy input. These discrepancies can be explained by the underestimation of reaction rate coefficients for reactions that consume N2Hx species in collisions with H radicals and/or radial nonuniformities in power deposition, gas temperature, and species concentrations that are not represented by the plug flow approximation used in the model. The kinetic model shows that N2 formation proceeds through N2Hx decomposition pathways rather than NHx decomposition pathways in low temperature, atmospheric pressure plasma. Higher selectivity toward N2 production can be achieved by operating at higher NH3 conversion and with a higher gas temperature. The high energy cost of NH3 decomposition by atmospheric pressure nonthermal plasma found in this work (25–50 eV (molecule NH3 converted)−1; 17–33 eV (molecule H2 formed)−1) is a result of the energy requirement for electron-impact dissociation of NH3 and the significant re-formation of NH3 by three-body recombination reactions between NH2 and H. [ABSTRACT FROM AUTHOR]

ABSTRACT This work reports the S‐branch Raman linewidths of N2 broadened by H2O vapour at temperatures 870–1900 K determined using the picosecond time‐resolved pure rotational coherent anti‐Stokes Raman scattering (RCARS) approach. The coherent dephasing time constant of nitrogen in a binary mixture was determined from the time trace fitting of the RCARS signal. Raman linewidths of N2 for four different binary mixture compositions up to 20% H2O were obtained for each temperature and the N2‐H2O broadening coefficient was determined. The decay of nitrogen broadened by water vapour is faster than that of self‐broadened nitrogen for all temperatures leading to a higher Raman linewidth. Respectively, the S‐branch Raman linewidths of N2‐H2O deviate significantly in magnitude and slope from the Q‐branch Raman linewidth calculated by the modified energy gap (MEG) law. Therefore, taking into account the broadening effect of water molecules in nitrogen has the potential to significantly improve thermometry and species concentration determination. The determined S‐branch Raman linewidths and broadening coefficient will therefore find application in combustion and reactive flow diagnostics. [ABSTRACT FROM AUTHOR]

The possibility of refinement upon the energy of the 8.36-eV Th nuclear isomer, which is the most probable candidate for a nuclear reference value for frequency, by means of resonance optical pumping is discussed. Attention is given primarily to the problem of broadening the resonance with the aim of reducing the time of scanning. The proposed two-photon method uses a sharp broadening of the isomer line owing to mixing with an electron transition. In contrast to internal-conversion-induced resonance broadening or a deliberate extra-broadening of the pumping-laser spectral line, this method is not adversely affected by the reduction of cross section. In the case being considered, it is two orders of magnitude more efficient and is applicable both to ionized and to neutral thorium atoms. The implementation of the method entails the excitation of both the nucleus involved and the electron shell in the final state. [ABSTRACT FROM AUTHOR]

The ionosonde is widely used for detecting electron density profiles below the F2 peak altitude. Extracting precise profiles from ionograms is crucial, as it serves as a significant data source for ionospheric studies and applications. In our study, we utilized the ray tracing profile inversion method (RTPI) to derive more realistic electron density profiles from the ionosonde observations. By comparing the electron density profiles inverted by RTPI method with and without geomagnetic field against the profiles observed by Incoherent Scatter Radar (ISR) plasma lines, we validated the high precision of the RTPI with magnetic field effect method. The results showed that the average height difference and average peak height difference between profiles inverted by RTPI and plasma line observations are less than 10 and 5 km, respectively. Additionally, we quantified the errors associated with the geomagnetic field effect. It would cause an ∼8–10 km overestimation in true height and a ∼10%–15% underestimation in electron density if the geomagnetic field effect is not considered. These errors induced by the magnetic field accumulate with the frequency of the radio waves. Moreover, we conducted a comparative analysis of simulated echo traces using profiles with different E‐layer shapes. It was demonstrated that the key parameters of the bottom structure have a significant impact on ionogram retrieval, while the E‐layer shape has negligible influence on inversion. Furthermore, we analyzed echo traces simulated using ray tracing with and without collision. The collision effect has weak effect on the delay of the radio waves. Key Points: A more realistic electron density profile is derived from ionosonde observations by considering the full dispersion relationA refined ionogram inversion method using numerical ray‐tracing method has been developed to improve the accuracyThe effects of the magnetic field and collision on electron density inversion are evaluated [ABSTRACT FROM AUTHOR]

The temperature dependence of the nuclear free induction decay in the presence of a magnetic-field gradient was found to exhibit motional narrowing in gases upon heating, a behavior that is opposite to that observed in liquids. This has led to the revision of the theoretical framework to include a more detailed description of particle trajectories since decoherence mechanisms depend on histories. In the case of free diffusion and single components, the new model yields the correct temperature trends. The inclusion of boundaries in the current formalism is not straightforward. We present a hybrid SDE-MD (stochastic differential equation - molecular dynamics) approach whereby MD is used to compute an effective viscosity and the latter is fed to the SDE to predict the line shape. The theory is in agreement with the experiments. This two-scale approach, which bridges the gap between short (molecular collisions) and long (nuclear induction) timescales, paves the way for the modeling of complex environments with boundaries, mixtures of chemical species, and intermolecular potentials. [ABSTRACT FROM AUTHOR]

A pulse-shaping technique in the mid-infrared spectral range based on pulses with a super-Gaussian temporal profile is considered for laser control. We show a realistic and efficient path to the population of a dark rovibrational state in acetylene (C2H2). The laser-induced dynamics in C2H2 are simulated using fully experimental structural parameters. Indeed, the rotation–vibration energy structure, including anharmonicities, is defined by the global spectroscopic Hamiltonian for the ground electronic state of C2H2 built from the extensive high-resolution spectroscopy studies on the molecule, transition dipole moments from intensities, and the effects of the (inelastic) collisions that are parameterized from line broadenings using the relaxation matrix [A. Aerts, J. Vander Auwera, and N. Vaeck, J. Chem. Phys. 154, 144308 (2021)]. The approach, based on an effective Hamiltonian, outperforms today's ab initio computations both in terms of accuracy and computational cost for this class of molecules. With such accuracy, the Hamiltonian permits studying the inner mechanism of theoretical pulse shaping [A. Aerts et al., J. Chem. Phys. 156, 084302 (2022)] for laser quantum control. Here, the generated control pulse presents a number of interferences that take advantage of the control mechanism to populate the dark state. An experimental setup is proposed for in-laboratory investigation. [ABSTRACT FROM AUTHOR]

In this article, we present a simulation study of the linear and nonlinear spectroscopy of dense atomic vapors. Motivated by recent experiments, we focus on double quantum spectroscopy, which directly probes dipole–dipole interactions. By explicitly including thermal velocity, we show that temperature has an important impact on the self-broadening mechanisms of the linear and nonlinear spectra. We also provide analytical expressions for the response functions in the short time limit using the two-body approximation, which shows that double quantum spectroscopy for atomic vapors directly probes the transition amplitude of the electronic excitation between two atoms. We also propose an expression for the double quantum spectrum that includes the effect of Doppler broadening, and we discuss the effect of density on the spectrum. We show that when Doppler broadening is negligible compared to self-broadening, the double quantum spectrum scales with the atomic density, while when Doppler broadening dominates, it scales as the square of the density. [ABSTRACT FROM AUTHOR]

The experimental determination of the reaction rate coefficients for production and destruction of HCN+ and HNC+ in collision with H2 is presented. A variable-temperature, 22-pole radio frequency ion trap was used to study the reactions in the temperature range 17–250 K. The obtained rate coefficients for the reaction of CN+ and HCN+ with H2 are close to the collisional (Langevin) value, whereas that for the reaction of HNC+ with H2 is quickly decreasing with increasing temperature. The product branching ratios for the reaction of CN+ with H2 are also reported and show a notable decrease of the HNC+ product with respect to the HCN+ product with increasing temperature. These measurements have consequences for current astrochemical models of cyanide chemistry, in particular, for the HCNH+ cation. [ABSTRACT FROM AUTHOR]

We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements Had directly from first principles. For this, we employ a projection of the Kohn–Sham Hamiltonian upon a diabatic basis using a version of the popular projection-operator diabatization approach. An appropriate integration of couplings over the Brillouin zone allows the first calculation of a size-convergent Newns–Anderson chemisorption function, a coupling-weighted density of states measuring the line broadening of an adsorbate frontier state upon adsorption. This broadening corresponds to the experimentally observed lifetime of an electron in the state, which we confirm for core-excited A r * (2 p 3 / 2 − 1 4 s) atoms on a number of transition metal (TM) surfaces. Yet, beyond just lifetimes, the chemisorption function is highly interpretable and encodes rich information on orbital phase interactions on the surface. The model thus captures and elucidates key aspects of the electron transfer process. Finally, a decomposition into angular momentum components reveals the hitherto unresolved role of the hybridized d-character of the TM surface in the resonant electron transfer and elucidates the coupling of the adsorbate to the surface bands over the entire energy scale. [ABSTRACT FROM AUTHOR]

We provide experimental observations of the nucleation and growth of water capillary bridges in nanometer gaps between a laterally moving atomic force microscope probe and a smooth silicon wafer. We find rising nucleation rates with increasing lateral velocity and a smaller separation gap. The interplay between nucleation rate and lateral velocity is attributed to the entrainment of water molecules into the gap by the combination of lateral motion and collisions of the water molecules with the surfaces of the interface. The capillary volume of the full-grown water bridge increases with the distance between the two surfaces and can be limited by lateral shearing at high velocities. Our experimental results demonstrate a novel method to study in situ how water diffusion and transport impact dynamic interfaces at the nanoscale, ultimately leading to friction and adhesion forces at the macroscale. [ABSTRACT FROM AUTHOR]

Non-impact effects in the absorption spectra of HCl in various collision-partners are investigated both experimentally and theoretically. Fourier transform spectra of HCl broadened by CO2, air, and He have been recorded in the 2-0 band region at room temperature and for a wide pressure range, from 1 to up to 11.5 bars. Comparisons between measurements and calculations using Voigt profiles show strong super-Lorentzian absorptions in the troughs between successive lines in the P and R branches for HCl in CO2. A weaker effect is observed for HCl in air, while for HCl in He, Lorentzian wings are in very good agreement with measurements. In addition, the line intensities retrieved by fitting the Voigt profile on the measured spectra decrease with the density of the perturber. This perturber-density dependence decreases with the rotational quantum number. For HCl in CO2, the decrease in the retrieved line intensity can reach 2.5% per amagat for the first rotational quantum numbers. This number is about 0.8% per amagat for HCl in air, while for HCl in He, no density dependence of the retrieved line intensity is observed. Requantized classical molecular dynamics simulations have been performed for HCl–CO2 and HCl–He in order to simulate the absorption spectra for various perturber-density conditions. The density dependence of the intensities retrieved from the simulated spectra and the predicted super-Lorentzian behavior in the troughs between lines are in good agreement with experimental determinations for both HCl–CO2 and HCl–He. Our analysis shows that these effects are due to incomplete or ongoing collisions, which govern the dipole auto-correlation function at very short times. The effects of these ongoing collisions strongly depend on the details of the intermolecular potential: they are negligible for HCl–He but significant for HCl–CO2 for which a line-shape model beyond the impact approximation will be needed to correctly model the absorption spectra from the center to the far wings. [ABSTRACT FROM AUTHOR]

We propose a Markovian quantum model for the time dependence of the pressure-induced decoherence of rotational wave packets of gas-phase molecules beyond the secular approximation. It is based on a collisional relaxation matrix constructed using the energy-corrected sudden approximation, which improves the previously proposed infinite order sudden one by taking the molecule rotation during collisions into account. The model is tested by comparisons with time-domain measurements of the pressure-induced decays of molecular-axis alignment features (revivals and echoes) for HCl and CO2 gases, pure and diluted in He. For the Markovian systems HCl–He and CO2–He, the comparisons between computed and measured data demonstrate the robustness of our approach, even when the secular approximation largely breaks down. In contrast, significant differences are obtained in the cases of pure HCl and CO2, for which the model underestimates the decay rate of the alignment at short times. This result is attributed to the non-Markovianity of HCl–HCl and CO2–CO2 interactions and the important contribution of those collisions that are ongoing at the time when the system is excited by the aligning laser pulse. [ABSTRACT FROM AUTHOR]

Effects of electronic to nuclear energy losses (S e/ S n) ratio on damage evolution in defective KTaO3 have been investigated by irradiating pre-damaged single crystal KTaO3 with intermediate energy O ions (6 MeV, 8 MeV and 12 MeV) at 300 K. By exploring these processes in pre-damaged KTaO3 containing a fractional disorder level of 0.35, the results demonstrate the occurrence of a precursory stage of damage production before the onset of damage annealing process in defective KTaO3 that decreases with O ion energy. The observed ionization-induced annealing process by ion channeling analysis has been further mirrored by high resolution transmission electron microscopy analysis. In addition, the reduction of disorder level is accompanied by the broadening of the disorder profiles to greater depth with increasing ion fluence, and enhanced migration is observed with decreasing O ion energy. Since S e (∼3.0 keV nm−1) is nearly constant for all 3 ion energies across the pre-damaged depth, the difference in behavior is due to the so-called ' velocity effect ': the lower ion velocity below the Bragg peak yields a confined spread of the electron cascade and hence an increased energy deposition density. The inelastic thermal spike calculation has further confirmed the existence of a velocity effect, not previously reported in KTaO3 or very scarcely reported in other materials for which the existence of ionization-induced annealing has been reported. In other words, understanding of ionization-induced annealing has been advanced by pointing out that ion velocity effect governs the healing of pre-existing defects, which may have significant implication for the creation of new functionalities in KTaO3 through atomic-level control of microstructural modifications, but may not be limited to KTaO3. [ABSTRACT FROM AUTHOR]

Effects of electronic to nuclear energy losses (S e/ S n) ratio on damage evolution in defective KTaO3 have been investigated by irradiating pre-damaged single crystal KTaO3 with intermediate energy O ions (6 MeV, 8 MeV and 12 MeV) at 300 K. By exploring these processes in pre-damaged KTaO3 containing a fractional disorder level of 0.35, the results demonstrate the occurrence of a precursory stage of damage production before the onset of damage annealing process in defective KTaO3 that decreases with O ion energy. The observed ionization-induced annealing process by ion channeling analysis has been further mirrored by high resolution transmission electron microscopy analysis. In addition, the reduction of disorder level is accompanied by the broadening of the disorder profiles to greater depth with increasing ion fluence, and enhanced migration is observed with decreasing O ion energy. Since S e (∼3.0 keV nm−1) is nearly constant for all 3 ion energies across the pre-damaged depth, the difference in behavior is due to the so-called ' velocity effect ': the lower ion velocity below the Bragg peak yields a confined spread of the electron cascade and hence an increased energy deposition density. The inelastic thermal spike calculation has further confirmed the existence of a velocity effect, not previously reported in KTaO3 or very scarcely reported in other materials for which the existence of ionization-induced annealing has been reported. In other words, understanding of ionization-induced annealing has been advanced by pointing out that ion velocity effect governs the healing of pre-existing defects, which may have significant implication for the creation of new functionalities in KTaO3 through atomic-level control of microstructural modifications, but may not be limited to KTaO3. [ABSTRACT FROM AUTHOR]

In this paper, a new scheme for generating a wide gamut of structural colors on the thin‐film‐stack‐based (TFSB) substrates is proposed. The TFSB surfaces consist of titanium/random gold nanoparticles (AuNPs) and titanium/ random gold and copper nanoparticles (Au+CuNPs), which can trigger more resonance absorption and widen the color gamut. The electric fields in two designed structures are simulated, and the results showed that the random distribution of AuNPs and Au+CuNPs enhance the uniform local surface plasmon resonance (LSPR) response. This enhancement is crucial in broadening the coverage of the reflection spectrum, which enables the generation of a wide range of colors, including green and red. The influence of laser parameters on the color of TFSB substrates and tested their durability in terms of time is analyzed. Finally, a color palette and made structural color patterns on TFSB by nanosecond pulsed laser are prepared. The proposed new scheme can be easily fabricated by magnetron sputtering without requiring additional procedures, which can open new perspectives in plasmonic colors. This work demonstrates that the promising potential of methods in creating a wide color gamut on metallic surfaces. Additionally, it serves as a means to store information for the preservation and protection of traditional cultures. [ABSTRACT FROM AUTHOR]

The proteasome controls levels of most cellular proteins, and its activity is regulated under stress, quiescence, and inflammation. However, factors determining the proteasomal degradation rate remain poorly understood. Proteasome substrates are conjugated with small proteins (tags) like ubiquitin and Fat10 to target them to the proteasome. It is unclear if the structural plasticity of proteasome-targeting tags can influence substrate degradation. Fat10 is upregulated during inflammation, and its substrates undergo rapid proteasomal degradation. We report that the degradation rate of Fat10 substrates critically depends on the structural plasticity of Fat10. While the ubiquitin tag is recycled at the proteasome, Fat10 is degraded with the substrate. Our results suggest significantly lower thermodynamic stability and faster mechanical unfolding in Fat10 compared to ubiquitin. Long-range salt bridges are absent in the Fat10 structure, creating a plastic protein with partially unstructured regions suitable for proteasome engagement. Fat10 plasticity destabilizes substrates significantly and creates partially unstructured regions in the substrate to enhance degradation. NMR-relaxation-derived order parameters and temperature dependence of chemical shifts identify the Fat10-induced partially unstructured regions in the substrate, which correlated excellently to Fat10-substrate contacts, suggesting that the tag-substrate collision destabilizes the substrate. These results highlight a strong dependence of proteasomal degradation on the structural plasticity and thermodynamic properties of the proteasome-targeting tags. [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]

Slow or failed detection of low-salience vertical obstacles and associated wires is one of today's leading causes of fatal helicopter accidents. The risk of collisions with such obstacles is likely to increase as advanced aerial mobility and broadening drone activity promises to increase the density of air traffic at low altitudes, while growing demand for electricity and communication will expand the number of vertical structures. The current see-and-avoid detection paradigm relies on pilots to spend much of their visual attention looking outside for obstacles. This method is inadequate in low-visibility conditions, cluttered environments, and given the need for pilots to engage in multiple competing visual tasks. With the expected growing number of hazards and an increased traffic volume, the current approach to collision avoidance will become even less tenable. A human-in-the-loop helicopter simulator study was conducted to assess the effectiveness of sensor visualizations (image intensification or thermal imaging) and graphic augmentations (a bounding box around a tower and a circle surrounding the base of the tower) for supporting fast and reliable detection of vertical structures. Graphic augmentations resulted in faster tower detection time when ambient visibility and illumination were reduced close to the limit for visual flight. Bounding boxes around towers were detected first in all conditions but tended to mask the obstacle they were meant to highlight. Sensor visualization affected tower detection time only at night, where night vision goggles were more effective than the infrared thermal sensor. [ABSTRACT FROM AUTHOR]

A single-line laser absorption diagnostic technique has been developed for rapid measurements of temperature and pressure in high-enthalpy gas environments. This technique targets atomic potassium via the absorption lineshape of the D2 transition near 766.7 nm. Potassium is a convenient spectroscopic target because it has strong resonance transitions, is naturally occurring in many experimental facilities, and is active in the near-infrared where robust and cost-effective optical equipment is easily available. The approach was tested and validated at a measurement rate of 50 kHz in a shock tube at conditions ranging from 800–3600 K and 0.04–1 atm. Collisional broadening coefficients for potassium vapor in argon and in nitrogen were extended to this temperature range. The approach is most sensitive to pressure at low temperatures and high pressures, where the lineshape is most Lorentzian in form; conversely, it is most sensitive to temperature at high temperatures and low pressures where the lineshape is most Gaussian in form. At intermediate temperatures and pressures, it is sensitive to both quantities. Measurement uncertainties were as low as 6% in temperature and pressure. The technique can also be extended to other species for developing similar single-line diagnostics sensitive to different regions in temperature and pressure space. [ABSTRACT FROM AUTHOR]

Energy levels, transition rates, and electron-impact ionization and excitation cross sections for W I are calculated by multi-configuration Dirac–Fock (MCDF) method using the MDFGME code which aims at improving the accuracies of the atomic data which has been crucial for spectroscopic diagnostics of erosion rate of W in plasma surface interaction. Particular attention has been paid to the core–core (CC) and core–valence (CV) electron correlation effects on the level energies and radiative transition rates. The inclusion of the CC and CV electron correlations significantly improves an agreement with the atomic structure data based on experiments. The electron-impact ionization and excitation cross sections are obtained employing binary-encounter Bethe model and scaled plane wave Born approximation, respectively, from the wave functions by the MCDF calculation The obtained collision cross sections and rate coefficients are compared with other available data, which has been used to determine the erosion rate of W with spectral lines in the range of 400–525 nm. [ABSTRACT FROM AUTHOR]

Structural change of ions induced by collision with a neutral has been studied in a guided ion beam tandem mass spectrometer, using Time‐Of‐Flight measurements and SIMION simulation. The exothermic catalytic isomerization of HOC+ to HCO+ is used to explore the new methodology. Isomerization is catalyzed via a proton transport mechanism through the interplay of a neutral molecule, the catalyst. Four different potential catalysts, Ne, D2, CH4, and C18O, were studied at different collision energies. SIMION simulation of the ion path and collision in the instrument leads to the highlight of a specific signature related to the catalytic isomerization in the time‐of‐flight spectra. This signature is used to identify the experimental conditions where isomerization takes place. Only C18O, at low collision energies, gives a clear signature of catalytic isomerization, and a quantitative estimate of the catalyzed isomerization cross‐section and rate constant is derived. This new methodology is sensitive to clear presence of catalyzed isomerization and can be used in instruments designed for cross‐section measurements, provided low collision energy is used and ion bunching is available. [ABSTRACT FROM AUTHOR]

A Q-switched Nd:YAG laser was focused on the Pb–Ti alloy samples in several laser-induced breakdown experiments in order to measure the Stark parameters of several spectral lines (58) of singly ionized titanium, including the 3504.89 Å and 3510.83 Å lines (where we achieved new experimental and theoretical values). The diagnostics of the laser-induced plasmas (electron density and electron temperature) were performed using Balmer's H alpha line (6562.7 Å). The temperatures were obtained by the Boltzmann plot technique with spectral lines of Pb I (after correction for its evident self-absorption). Subsequently, the calculations by the Griem approach of the Stark broadening parameters for several spectral lines were performed using the Gaunt factors proposed by van Regemorter and those proposed by Douglas H. Sampson. In the latter case, the values obtained were very close to the experimental values. This enables us to assume that the calculations performed for the spectral lines of Ti II, without experimental information, are more accurate using the Gaunt factors proposed by Sampson. [ABSTRACT FROM AUTHOR]

Information about molecular collisions is encoded in the shapes of collision-perturbed molecular resonances. This connection between molecular interactions and line shapes is most clearly seen in simple systems, such as the molecular hydrogen perturbed by a noble gas atom. We study the H2–Ar system by means of highly accurate absorption spectroscopy and ab initio calculations. On the one hand, we use the cavity-ring-down-spectroscopy technique to record the shapes of the S(1) 3-0 line of molecular hydrogen perturbed by argon. On the other hand, we simulate the shapes of this line using ab initio quantum-scattering calculations performed on our accurate H2–Ar potential energy surface (PES). In order to validate the PES and the methodology of quantum-scattering calculations separately from the model of velocity-changing collisions, we measured the spectra in experimental conditions in which the influence of the latter is relatively minor. In these conditions, our theoretical collision-perturbed line shapes reproduce the raw experimental spectra at the percent level. However, the collisional shift, δ0, differs from the experimental value by 20%. Compared to other line-shape parameters, collisional shift displays much higher sensitivity to various technical aspects of the computational methodology. We identify the contributors to this large error and find the inaccuracies of the PES to be the dominant factor. With regard to the quantum scattering methodology, we demonstrate that treating the centrifugal distortion in a simple, approximate manner is sufficient to obtain the percent-level accuracy of collisional spectra. [ABSTRACT FROM AUTHOR]

Protonated molecules have been increasingly detected in the interstellar medium (ISM), and usually astrochemical models fail at reproducing the abundances derived from observational spectra. Rigorous interpretation of the detected interstellar emission lines requires prior calculations of collisional rate coefficients with H2 and He, i.e., the most abundant species in the ISM. In this work, we focus on the excitation of HCNH+ induced by collision with H2 and He. Therefore, we first calculate ab initio potential energy surfaces (PESs) using the explicitly correlated and standard coupled cluster method with single, double, and non-iterative triple excitation in conjunction with the augmented-correlation consistent-polarized valence triple zeta basis set. Both the HCNH+–H2 and HCNH+–He potentials are characterized by deep global minima of 1426.60 and 271.72 cm−1, respectively, and large anisotropies. From these PESs, we derive state-to-state inelastic cross sections for the 16 low-lying rotational energy levels of HCNH+ using the quantum mechanical close-coupling approach. The differences between cross sections due to ortho- and para-H2 impacts turn out to be minor. Using a thermal average of these data, we retrieve downward rate coefficients for kinetic temperatures of up to 100 K. As it could be anticipated, differences of up to two orders of magnitude exist between the rate coefficients induced by H2 and He collisions. We expect that our new collision data will help to improve the disagreement between abundances retrieved from observational spectra and astrochemical models. [ABSTRACT FROM AUTHOR]

This work constructs a rovibrational state-to-state model for the O2 + O2 system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal energy transfer and nonequilibrium reactive processes in a dissociating environment using a master equation approach, whereby the kinetics of each internal rovibrational state is explicitly computed. To cope with the exponentially large number of elementary processes that characterize reactive bimolecular collisions, the internal states of the collision partner are assumed to follow a Boltzmann distribution at a prescribed internal temperature. This procedure makes the problem tractable, reducing the computational cost to a comparable scale with the O2 + O system. The constructed rovibrational-specific kinetic database covers the temperature range of 7500–20 000 K. The reaction rate coefficients included in the database are parameterized in the function of kinetic and internal temperatures. Analysis of the energy transfer and dissociation process in isochoric and isothermal conditions reveals that significant departure from the equilibrium Boltzmann distribution occurs during the energy transfer and dissociation phase. Comparing the population distribution of the O2 molecules against the O2 + O case demonstrates a more significant extent of nonequilibrium characterized by a more diffuse distribution whereby the vibrational strands are more clearly identifiable. This is partly due to less efficient mixing of the rovibrational states, which results in more diffuse rovibrational distributions in the quasi-steady-state distribution of O2 + O2. A master equation analysis for the combined O2 + O and O2 + O2 system reveals that the O2 + O2 system governs the early stage of energy transfer, whereas the O2 + O system takes control of the dissociation dynamics. The findings of the present work will provide a strong physical foundation that can be exploited to construct an improved reduced-order model for oxygen chemistry. [ABSTRACT FROM AUTHOR]

It is found that the polarity reversal phenomenon occurs in the nanosecond pulse breakdown experiment. Two-dimensional axisymmetric particle-in-cell/Monte Carlo collisions' calculation is used to observe energetic electrons at positive nanosecond pulse voltage in atmospheric air and compared with previous calculation results under negative polarity in an attempt to explain the polarity reversal phenomenon. During the evolution of the positive polarity discharge, the difference in spatial net charge distribution leads to distortion of the electric field, which makes the electric field in the area of the ionization channel head very high, exceeding the threshold at which electrons can enter the high-energy state. The simulation results show that although electrons travel in the opposite direction to the ionization channel, energetic electrons can also be generated during the positive polarity discharge's evolution, which may differ from what some researchers expected. However, it is also found that the maximum energy of energetic electrons under positive nanosecond pulse voltage is lower than that under negative nanosecond pulse voltage (only about 1/4). This may be mainly because in the case of positive polarity, the energetic electrons in the head of the ionization channel will move to the low-field intensity region inside the ionization channel and cannot be accelerated continuously. However, it must be pointed out that in the case of positive polarity, energetic electrons still contribute significantly to the rapid breakdown of the air gap. This study provides a deeper understanding of the physics of nanosecond pulse discharge. [ABSTRACT FROM AUTHOR]

Broadened hydrogen Balmer lines are observed in a DC glow discharge sustained in Ar–SiH4–N2 gas mixture. This broadening is due to the Doppler frequency shift. H atoms' translational energy distribution is calculated in different positions between the two electrodes of the discharge along the interelectrode axis and in different gas mixtures. Three main components are observed at 0.6(±0.5) eV, 12(±3) eV, 62(±6) eV, 1(±1) eV, 28(±6) eV, and 105(±12) eV for Hα and Hβ, respectively. They correspond to hydrogen dissociation by electron impact producing H(n = 3, 4) atoms and dissociative recombination of the ion in the cathode fall or backscattered fast H atoms on the cathode surface. The density ratio nH2/nAr ranges from 44% to 13% or from 10% to 3% when a = nH/nH2 = 0.01 and 0.1, respectively, in function of the gas mixture. So, large hydrogen density could be due to hydrogen desorption from the wall and cathodes and/or to the gas recirculation within the reactor. A new low energy component is observed in the Hα line profile, when silane and nitrogen concentrations decrease and increase, respectively. It could also be due to the H atom desorbing from the reactor wall or NHx species dissociated by an electron impact within the reactor. [ABSTRACT FROM AUTHOR]

In order to study the adsorption process and adsorption characteristics of shale oil at the macro scale, the isothermal adsorption experiments of illite and kerogen on a heptadecane (oil phase) solution were carried out by infrared spectrophotometry and gas chromatography–mass spectrometry. Based on the adsorption isotherm model and adsorption thermodynamic model, the characteristics of heptadecane adsorbed by illite and kerogen at different temperatures and oily solution concentrations were studied. The experimental results show that the concentration and temperature of the alkane solution help to enhance the adsorption and increase the saturated adsorption capacity. The difference is that the concentration will have a certain effect on the adsorption rate, while the temperature will not. Based on the three adsorption isotherm models, it was found that Langmuir and Freundlich were more suitable for describing the adsorption process of the heptadecane solution by illite and kerogen, and the adsorption characteristics of heptadecane molecules at different temperatures and adsorbents were evaluated. Heating leads to an increase in the collision efficiency between adsorbate molecules and adsorbents, thereby accelerating the migration rate of alkanes. Therefore, increasing temperature helps to enhance the adsorption capacity of rocks and increase the saturated adsorption capacity of minerals. The research results clarify the adsorption characteristics of shale oil heavy components from the macro level and fill the research gap in the application of solid–liquid isothermal adsorption physical experiments on the adsorption and occurrence of shale oil. [ABSTRACT FROM AUTHOR]

In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed. Most if not all reported calculations rely on the semiclassical approximation of heavy particle collision physics and the time-dependent Kohn–Sham (TDKS) scheme for computing the electronic density of the system. According to the foundational Runge–Gross theorem, all information available about the electronic many-body system is encoded in the density; however, in practice it is often not known how to extract it without resorting to modelling and approximations. This is in addition to a necessarily approximate implementation of the TDKS scheme due to the lack of precise knowledge about the potential that drives the equations. Notwithstanding these limitations, an impressive body of work has been accumulated over the past few decades. A sample of the results obtained for various collision systems is discussed here, in addition to the formal underpinnings and theoretical and practical challenges of the application of TDDFT to atomic collision problems, which are expounded in mostly nontechnical terms. Open problems and potential future directions are outlined as well. [ABSTRACT FROM AUTHOR]

Data on Stark broadening parameters, spectral line widths, and shifts for 15 multiplets of N VI, whose spectral lines are broadened by collisions with electrons, protons, alpha particles (He III) and B III, B IV, B V and B VI ions, are presented. They have been calculated using the semiclassical perturbation theory, for temperatures from 50,000 K to 2,000,000 K, and perturber densities from 1016 cm−3 up to 1024 cm−3. The data for e, p and He III are of particular interest for the analysis and modelling of atmospheres of hot and dense stars, as, e.g., white dwarfs, and for investigation of their spectra, and data for boron ions are used for analysis and modelling of laser-driven plasma in proton–boron fusion research. Dataset: The dataset is submitted as a Supplementary File. Dataset License: CC-BY 4.0 [ABSTRACT FROM AUTHOR]

Copyright of Przegląd Elektrotechniczny is the property of Przeglad Elektrotechniczny and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

This article explores the use of multistage mass spectrometry (MSn) for structural annotation of compounds in complex matrices. It discusses the challenges in constructing accurate mass spectral trees and proposes a smart pipeline for MSn measurements. The article also discusses the use of in-source collision-induced dissociation (CID) to produce pseudo-MS3 spectra, which can aid in identifying aglycones. The authors conducted experiments using quercetin and its glycosides to evaluate the consistency of pseudo-MS3 spectra and their potential for aglycone identification. They propose a strategy for identifying substructures by matching pseudo-MS3 spectra with known compound spectra. The study demonstrates the viability of this strategy and investigates the impact of the DP value on glycosidic bond dissociation. Overall, this strategy offers a versatile way to improve confidence in structural identification. [Extracted from the article]

Theoretical investigations of electron-impact ionisation for carbon dioxide (CO2) in low to intermediate energy ranges are presented. In addition to the energy range, we have estimated triple differential cross-section (TDCS) in coplanar and perpendicular plane geometry. We have calculated the TDCS for electron impact using the modified distorted wave formalism up to the second order. Post-collision interaction effects have also been introduced to describe the collision dynamics accurately. There is a good correlation between the distorted-wave Born approximation results and the experimental results in terms of forward and backward scattering regions. [ABSTRACT FROM AUTHOR]

The structural information about the tip leakage vortex at the design point remains largely unknown. Here, the dynamic mode decomposition method is utilized to visualize the main coherent structures corresponding to unsteady disturbance frequencies induced by the tip leakage vortex of an isolated rotor at the design point. The results show that the tip clearance size has a significant impact on unsteady disturbance characteristics at the blade tip region. The flow field within the blade tip region can be categorized into four distinct regions: the formation region of the main tip leakage vortex (MTLV), the formation region of the secondary tip leakage vortex (STLV), the merging zone where the MLTV and the STLV interact, and the vortex shedding zone induced by the leakage vortex breakdown. The disturbance peak in the frequency domain decreases from 121.3 RF to 70.96 RF as the tip clearance size increases from 1.5% blade height to 2%, resulting in a reduction of 41.36%. The increase in the tip clearance size amplifies unsteady disturbances caused by the MTLV and STLV. The STLV exhibits more pronounced oscillatory characteristics than the MTLV. The unsteady disturbance induced by the MLTV mainly occurs at around 0.5 blade passing frequency (BPF). In contrast, high-frequency unsteady disturbances (>1 BPF) in the flow field are caused by vortex shedding resulting from the interaction and collision between the STLV and the MTLV. A better understanding of the unsteady disturbance characteristics induced by leakage vortex benefits the study of stall warning technology. [ABSTRACT FROM AUTHOR]

The influence of collisions on the growth rate of trapped-electron modes (TEMs) in core plasmas is assessed through both analytical linear gyrokinetics and linear gyrokinetic simulations. Both methods are applied to the magnetic geometry of the DIII-D tokamak, as well as the Helically Symmetric eXperiment (HSX) and Wendelstein 7-X (W7-X) stellarators, in the absence of temperature gradients. Here we analytically investigate the influence of collisions on the TEM eigenmode frequency by a perturbative approach in the response of trapped particles to the mode, using an energy-dependent Krook operator to model collisions. Although the resulting growth rates exceed perturbative thresholds, they reveal important qualitative dependencies: a geometry-dependent stabilization rate occurs for all wavenumbers at high collisionality, while at low collisionality, a geometry-sensitive mixture of collisionless, resonantly driven, and collisionally destabilized modes is found. Additionally, linear gyrokinetic simulations have been performed with a rigorous pitch-angle scattering operator for the same geometries. In the case of DIII-D and large wavenumber modes in HSX, the trends predicted by analytical theory are reproduced. Dissimilarities are, however, obtained in W7-X geometry and for low wavenumber modes in HSX, which are shown to be due to a collision-induced transition to the Universal Instability as the dominant instability at marginal collisionality. [ABSTRACT FROM AUTHOR]

An alternative local electrostatic gyrokinetic eigenvalue code is developed for the ion-temperature-gradient-driven mode, the trapped-electron mode (TEM), and the electron-temperature-gradient (ETG)-driven mode. It numerically solves the linear eigenvalue problem for the electrostatic drift waves in the Fourier transformed space and benchmarks well with the HD-7 code and FULL code. The linear ETG and TEM instabilities in the electron thermal internal transport barrier (eITB) with dominant electron heating in experimental advanced superconducting tokamak are analyzed by using this code. The linear analysis results are consistent with that from the critical electron-temperature-gradient threshold analysis. Moreover, the sensitivity of ETG and TEM instabilities to parameters during the eITB formation has been investigated. For the typical eITB discharge, it is found that the instability of ETG mode is more sensitive to the stabilizing effect of the electron–ion temperature ratio (τe), while the instability of TEM is more sensitive to the destabilizing effect of η e . In addition, mixing length estimation of the turbulent transport in the eITB is also discussed, which suggests that the TEM may be saturated by other nonlinear effects than the resonance broadening. [ABSTRACT FROM AUTHOR]

When focused in air, ultrashort pulse lasers generate a plasma that produces ultrabroadband radio frequency (RF) radiation via both ponderomotive and plasma wake field current mechanisms. We have performed experiments with high energy pulses and pulse durations up to 5 ps, while holding the power constant. These longer pulses drive much higher electron densities and temperatures, especially as collisional processes become important, and we in turn have measured substantially increased RF generation. We have also developed a Drude numerical model of the ionization within the laser pulse, the heating due to collisions, and the ensuing current density evolution. We find that the low frequency scaling of the simulated current matches the experimental data, which indicates that the ponderomotive currents dominate the RF generation for these atmospheric pressure plasmas. However, the experimentally measured spectra also show an additional low frequency (1–10 GHz) component that grows with laser pulse length, which is consistent with the plasma wake surface wave RF also becoming important as the plasma temperature approaches 100 eV. [ABSTRACT FROM AUTHOR]

Processes involving dispersed immiscible fluids occur across the traditional onshore and offshore crude oil development phases, including oil exploitation and production, gathering and transportation, and station and field processing. The stabilities of such processes are deeply influenced by the collision and film drainage between separated phase interfaces. Due to factors such as gravity as well as buoyancy and resistance, droplets usually collide with the wall at a relatively high speed and experience one or several rebounds before gradually stabilizing and staying on the surface. Though work related to this aspect has raised significant attention, further research on the force‐deformation behaviour between microsized (r ≈50 μm) droplets and solid surface under the influence of the above factors is still lacking and strongly demanded. In this paper, under the comprehensive influence of flow driving, an emulsified water droplet colliding with a solid surface in silicon oil is modelled. The dynamic behaviour of the droplet was analyzed by coupling the Stokes–Reynolds drainage equation, the generalized Young–Laplace equation, and the force situation of the deformable droplet. Furthermore, the effects of interfacial tension, collision velocity, and viscosity of continuous phase on the collision characteristics of droplet were analyzed, and it was found that these factors could significantly change the collision characteristics of droplet. [ABSTRACT FROM AUTHOR]