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The century-long problem of conversion of plastic work to heat is controversial and challenging. In this work, 2D and 3D molecular simulations of crystal Cu are carried out to study the micro-mechanism of plastic work converting to heat. The results show that heat generation comes along with lattice restoration, transferring part of potential energy of defects, i.e., stored energy of cold work (SECW), to kinetic energy. As a result, specific crystallographic defects generate amounts of heat corresponding to variations of their SECW. If the change of microstructure and temperature are only detected at the surface of the system, the time lag of heat generation will be observed. The simulation results are indispensable accompaniments of experimental research, unveiling how plastic heat is affected by the type, propagation path, and density of defects, providing nano-scale explanations for the time lag of temperature rising in experiments. [ABSTRACT FROM AUTHOR]

We provide a concurrent measurement of the hydrogen and oxygen nuclear kinetic energies in the water molecule across melting at 270 K in the solid phase and 276 K in the liquid phase. Experimental values are obtained by analyzing the neutron Compton profiles of each atomic species in a deep inelastic neutron scattering experiment. The concurrent measurement of the atom kinetic energy of both hydrogen and oxygen allows the estimate of the total kinetic energy per molecule due to the motion of nuclei, specifically 35.3 ± 0.8 and 34.8 ± 0.8 kJ/mol for the solid and liquid phases, respectively. Such a small difference supports results from ab initio simulations and phenomenological models from the literature on the mechanism of competing quantum effects across the phase change. Despite the experimental uncertainties, the results are consistent with the trend from state-of-the-art computer simulations, whereby the atom and molecule kinetic energies in the liquid phase would be slightly lower than in the solid phase. Moreover, the small change of nuclear kinetic energy across melting can be used to simplify the calculation of neutron-related environmental dose in complex locations, such as high altitude or polar neutron radiation research stations where liquid water and ice are both present: for neutron energies between hundreds of meV and tens of keV, the total scattering cross section per molecule in the two phases can be considered the same, with the macroscopic cross section only depending upon the density changes of water near the melting point. [ABSTRACT FROM AUTHOR]

Coagulational growth in an aerosol is a multistep process; first particles collide, and then they coalesce with one another. Coalescence kinetics have been investigated in numerous prior studies, largely through atomistic simulations of nanoclusters (102–104 atoms). However, with a few exceptions, they have either assumed the process is completely isothermal or is a constant energy process. During coalescence, there is the formation of new bonds, decreasing potential energy, and correspondingly increasing internal kinetic (thermal) energy. Internal kinetic energy evolution is dependent not only on coalescence kinetics but also on heat transfer to the surrounding gas. Here, we develop and test a model of internal kinetic energy evolution in collisionally formed nanoclusters in the presence of a background gas. We find that internal kinetic energy dynamics hinge upon a power law relationship describing latent-to-sensible heat release as well as a modified thermal accommodation coefficient. The model is tested against atomistic models of 1.5–3.0 nm embedded-atom gold nanocluster sintering in argon and helium environments. The model results are in excellent agreement with the simulation results for all tested conditions. Results show that nanocluster effective temperatures can increase by hundreds of Kelvin due to coalescence, but that the rise and re-equilibration of the internal kinetic energy is strongly dependent on the background gas environment. Interestingly, internal kinetic energy change kinetics are also found to be distinct from surface area change kinetics, suggesting that modeling coalescence heat release solely due to surface area change is inaccurate. [ABSTRACT FROM AUTHOR]

While the vibrational spectra of semi-rigid molecules can be computed on approaches relying on the Watson Hamiltonian, floppy molecules or molecular clusters are better described by Hamiltonians, which are capable of dealing with any curvilinear coordinates. It is the kinetic energy operator (KEO) of these Hamiltonians, which render the correlated calculations relying on them rather costly. Novel implementation of vibrational self-consistent field theory and vibrational configuration interaction theory on the basis of the Podolsky Hamiltonian are reported, in which the inverse of the metric tensor, i.e., the G matrix, is represented by an n-mode expansion expressed in terms of polynomials. An analysis of the importance of the individual terms of the KEO with respect to the truncation orders of the n-mode expansion is provided. Benchmark calculations have been performed for the cis-HOPO and methanimine, H2CNH, molecules and are compared to experimental data and to calculations based on the Watson Hamiltonian and the internal coordinate path Hamiltonian. [ABSTRACT FROM AUTHOR]

We have investigated the He buffer gas process of moderating the kinetic energy of the pulsed laser deposition (PLD) plume during EuxY2−xO3 phosphor film growth. When using a neodymium yttrium aluminum garnet laser for PLD thin film growth, the kinetic energy of the ablation plumes can be high enough to cause the formation of point defects in the film. The buffer gas pressure is an important process parameter in PLD film growth. We find that the presence of the He buffer gas reduces the kinetic energy of the laser deposition plume through many low-angle collisions in the gas phase by a factor of 7 without reducing the deposition rate. This is because He is much lighter than any of the elements in the plume and it does not affect the composition of the oxide films. Consequently, the resputtering of the Y2O3 film surface by the plume was significantly suppressed in the presence of the He gas moderator, leading to a decrease of the defect density in the Y2O3 films. The improvement of the film quality was verified by a systematic analysis of time-resolved photoluminescence (PL) data for EuxY2−xO3 composition–gradient films. The PL lifetime and intensity of Eu0.2Y1.8O3, which shows the highest PL intensity, increased by 13.3% and 36.4%, respectively, when the He gas moderation process was used. The He buffer gas process is applicable to the PLD growth of the other oxide materials as well, where the reduction of the kinetic energy of the plume would bring the PLD process closer to the molecular beam epitaxy growth condition. [ABSTRACT FROM AUTHOR]

The kinetic energy dependence of the title reaction is examined using guided ion beam tandem mass spectrometry. Because this reaction is spin-forbidden, crossings between octet and sextet hypersurfaces presumably must occur. Furthermore, Sm+ must transition from a 4f66s1 configuration in the reactant to 4f55d2 in order to have the orbital occupancy required to form the triple bond in SmO+ (6Δ). Despite being strongly exothermic (∼4 eV), the reaction proceeds with low efficiency (18% ± 4%) via a barrierless process at low energies. Below ∼0.3 eV, the cross section follows a kinetic energy dependence that roughly parallels that of the collision rate for ion–dipole reactions. At higher collision energies, the reaction cross section increases until it follows the trajectory cross section closely from 3 to 5 eV, indicating that another pathway opens on the reaction hypersurface. Modeling this increase yields a threshold energy for this new pathway at 0.54 ± 0.05 eV. Theoretical potential energy surfaces that do not include spin–orbit interactions for the reaction show that there is a barrier of height 1.19 eV (MP2) or 0.49 eV [CCSD(T)] to insertion of Sm+ into the N2–O bond and that there are several places where octet and sextet surfaces can intersect and interact. By considering the distribution of spin–orbit states generated in the ion source, the internal energy of the N2O reactant, and the influence of coupling between electronic, orbital, and rotational angular momentum, the low-efficiency, exothermic behavior as well as the increase in efficiency at higher energies can plausibly be explained. [ABSTRACT FROM AUTHOR]

The kinetic energy dependence of the title reaction is examined using guided ion beam tandem mass spectrometry. Because this reaction is spin-forbidden, crossings between octet and sextet hypersurfaces presumably must occur. Furthermore, Sm+ must transition from a 4f66s1 configuration in the reactant to 4f55d2 in order to have the orbital occupancy required to form the triple bond in SmO+ (6Δ). Despite being strongly exothermic (∼4 eV), the reaction proceeds with low efficiency (18% ± 4%) via a barrierless process at low energies. Below ∼0.3 eV, the cross section follows a kinetic energy dependence that roughly parallels that of the collision rate for ion–dipole reactions. At higher collision energies, the reaction cross section increases until it follows the trajectory cross section closely from 3 to 5 eV, indicating that another pathway opens on the reaction hypersurface. Modeling this increase yields a threshold energy for this new pathway at 0.54 ± 0.05 eV. Theoretical potential energy surfaces that do not include spin–orbit interactions for the reaction show that there is a barrier of height 1.19 eV (MP2) or 0.49 eV [CCSD(T)] to insertion of Sm+ into the N2–O bond and that there are several places where octet and sextet surfaces can intersect and interact. By considering the distribution of spin–orbit states generated in the ion source, the internal energy of the N2O reactant, and the influence of coupling between electronic, orbital, and rotational angular momentum, the low-efficiency, exothermic behavior as well as the increase in efficiency at higher energies can plausibly be explained. [ABSTRACT FROM AUTHOR]

Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (zσ) as iso-orbital indicator, performs remarkably well for both thermochemical properties as well as for barrier heights overcoming the paradoxical behavior of the well-known Perdew–Zunger self-interaction correction (PZSIC) method. In this work, we examine how well the LSIC method performs for the delocalization error. Our results show that both LSIC and PZSIC methods correctly describe the dissociation of H 2 + and He 2 + but LSIC is overall more accurate than the PZSIC method. Likewise, in the case of the vertical ionization energy of an ensemble of isolated He atoms, the LSIC and PZSIC methods do not exhibit delocalization errors. For the fractional charges, both LSIC and PZSIC significantly reduce the deviation from linearity in the energy vs number of electrons curve, with PZSIC performing superior for C, Ne, and Ar atoms while for Kr they perform similarly. The LSIC performs well at the endpoints (integer occupations) while substantially reducing the deviation. The dissociation of LiF shows both LSIC and PZSIC dissociate into neutral Li and F but only LSIC exhibits charge transfer from Li+ to F− at the expected distance from the experimental data and accurate ab initio data. Overall, both the PZSIC and LSIC methods reduce the delocalization errors substantially. [ABSTRACT FROM AUTHOR]

The so-called velocity correlated cluster emission (VCCE) effect is the recently reported emission of large clusters with nearly the same velocity from an atomically heavy target (such as coinage metals) following a single C 60 − impact at the keV kinetic energy range. The effect was observed to get weaker for a meaningfully lighter target (Al) down to its complete disappearance for C60–Be impact. Microscopic insight into the subpicosecond evolution and thermalization of the impact induced energy spike (driving the effect) is achieved using molecular dynamics simulations. It is shown that the weakening of the VCCE effect for aluminum (toward its complete disappearance for Be) is due to ultrafast decay of the atomic number density within the spike nanovolume, thus not enabling the buildup of sufficient subsurface pressure as required for driving the correlated emission. For the Be target, an extremely rapid decay of nearly 90% of the initial density within 200 fs from impact is observed. This finding provides further support for the conclusion that the emission of the velocity correlated clusters as observed for the heavier targets takes place within an ultra-short time window of only a few hundreds of femtoseconds, roughly extending from 200 to 500 fs from impact. The lower bound is dictated by the requirement for a relatively slow rate of decay of number density, enabling the buildup of a sufficiently intense pressure spike. The upper bound is dictated by the cooling rate of the spike (still maintaining an extremely high temperature of kT ≥ 1 eV, as experimentally observed) and the onset of the evolution of the impact crater. [ABSTRACT FROM AUTHOR]

A time-dependent hybrid plasma model composed of a zero-dimensional global model and a two-dimensional fluid model is proposed for simulation of plasma chemistry and transportation of plasma during Cr thin film deposition by deep oscillation magnetron sputtering (DOMS). The global model deals with plasma reactions in the ionization region near the target with discharge voltage and current waveforms as inputs. The temporal plasma characteristics calculated by the global model are utilized as a boundary condition for the two-dimensional fluid model to simulate high-density plasma transportation in the diffusion region through the entire macropulse period. The full momentum equation taking inertia force into consideration is applied for ion momentum conservation in the fluid model instead of using the drift-diffusion approximation, which ensures validity of the simulation for low-pressure plasmas. The deposition flux as well as the kinetic and potential energy fluxes transferred to the growing films are calculated by the hybrid model. Microstructure evolution of the DOMS deposited Cr thin films from zone I to zone T is attributed to the growing kinetic and potential energies as the charging voltage increases according to the structure zone diagram. The deposition rate loss in DOMS is explained by the back attraction effect, sputtering yield effect, and densification of the films. [ABSTRACT FROM AUTHOR]

Photodissociation of CO2 via the 1Πg state is investigated using a time-sliced velocity-mapped ion imaging apparatus combined with a tunable vacuum ultraviolet photolysis source. The main O(1D2) + CO(X1Σ+) channel is directly observed from the measured images of O(1D2) photoproducts at 129.08–134.76 nm. The total kinetic energy release spectra determined based on these images show that the energetic thresholds for the O(1D2) + CO(X1Σ+) photoproducts correspond to the thermochemical thresholds for the photodissociation of CO2(v2 = 0) and CO2(v2 = 1). One significant difference among the CO(X1Σ+, v) vibrational distributions for the predominant CO2(v2 = 0) dissociation is that the population of CO(v = 0) becomes favorable at 130.23–133.45 nm compared to the Boltzmann-like component (v > 0) that always exists at 129.08–134.76 nm. The wavelength dependences of the overall β are found to follow the variation trend of the CO(v = 0) abnormal intensity. The vibrational state-specific β values present a roughly decreasing trend with an increase in v, whereas β(v = 0) appears to be significantly larger than β(v = 1) at 130.23–133.45 nm compared to 134.76 and 129.08 nm. The non-statistical CO(v = 0) with larger β values at 130.23–133.45 nm implies that an additional pathway may open through the conical intersection coupling to the dissociative 21A′ state, except for the ever-existing pathway that yields the Boltzmann-like component. In contrast, at 129.08 nm, the restoration of the statistical equilibrium in the CO(X1Σ+, v) vibrational distribution may be caused by the emergence of novel dissociation pathways arising from the participation of the 31A″ state. [ABSTRACT FROM AUTHOR]

A guided ion beam tandem mass spectrometer was employed to study the reactions of U+ + CO2, UO+ + O2, and the reverse of the former, UO+ + CO. Reaction cross sections as a function of kinetic energy over about a three order of magnitude range were studied for all systems. The reaction of U+ + CO2 proceeds to form UO+ + CO with an efficiency of 118% ± 24% as well as generating UO2+ + C and UCO+ + O. The reaction of UO+ + O2 forms UO2+ in an exothermic, barrierless process and also results in the collision-induced dissociation of UO+ to yield U+. In the UO+ + CO reaction, the formation of UO2+ in an endothermic process is the dominant reaction, but minor products of UCO+ + O and U+ + (O + CO) are also observed. Analysis of the kinetic energy dependences observed provides the bond energies, D0(U+–O) = 7.98 ± 0.22 and 8.05 ± 0.14 eV, D0(U+–CO) = 0.73 ± 0.13 eV, and D0(OU+–O) = 7.56 ± 0.12 eV. The values obtained for D0(U+–O) and D0(OU+–O) agree well with the previously reported literature values. To our knowledge, this is the first experimental measurement of D0(U+–CO). An analysis of the oxide bond energies shows that participation of 5f orbitals leads to a substantial increase in the thermodynamic stability of UO2+ relative to ThO2+ and especially transition metal dioxide cations. [ABSTRACT FROM AUTHOR]

One of the well-known limitations of Kohn–Sham density functional theory is the tendency to strongly underestimate bandgaps. Meta-generalized gradient approximations (mGGAs), which include the kinetic energy density in the functional form, have been shown to significantly alleviate this deficiency. In this study, we explore the mechanisms responsible for this improvement from the angle of the underlying local densities. We find that the highest occupied and lowest unoccupied states are distinct in the space of the underlying descriptors. The gap opening is compared to a simple scaling of the local density approximation, and two mechanisms responsible for opening the mGGA gaps are identified. First of all, the relatively large negative derivative of the functional form with respect to reduced kinetic energy tends to elevate the lowest unoccupied state. Second, the curvature of functional, which ensures that it is bounded, tends to lower the highest occupied state. Remarkably, these two mechanisms are found to be transferable over a large and diverse database of compounds. [ABSTRACT FROM AUTHOR]

Machine learning (ML) of kinetic energy functionals (KEFs), in particular kinetic energy density (KED) functionals, is a promising way to construct KEFs for orbital-free density functional theory (DFT). Neural networks and kernel methods including Gaussian process regression (GPR) have been used to learn Kohn–Sham (KS) KED from density-based descriptors derived from KS DFT calculations. The descriptors are typically expressed as functions of different powers and derivatives of the electron density. This can generate large and extremely unevenly distributed datasets, which complicates effective application of ML techniques. Very uneven data distributions require many training datapoints, can cause overfitting, and can ultimately lower the quality of an ML KED model. We show that one can produce more accurate ML models from fewer data by working with smoothed density-dependent variables and KED. Smoothing palliates the issue of very uneven data distributions and associated difficulties of sampling while retaining enough spatial structure necessary for working within the paradigm of KEDF. We use GPR as a function of smoothed terms of the fourth order gradient expansion and KS effective potential and obtain accurate and stable (with respect to different random choices of training points) kinetic energy models for Al, Mg, and Si simultaneously from as few as 2000 samples (about 0.3% of the total KS DFT data). In particular, accuracies on the order of 1% in a measure of the quality of energy–volume dependence B ′ = E V 0 − Δ V − 2 E V 0 + E ( V 0 + Δ V) Δ V / V 0 2 (where V0 is the equilibrium volume and ΔV is a deviation from it) are obtained simultaneously for all three materials. [ABSTRACT FROM AUTHOR]

Time-resolved pump–probe and two-dimensional spectroscopy are widely used to study ultrafast chemical and biological processes in solutions. However, the corresponding signals at long times can be contaminated by molecular photothermal effects, which are caused by the nonradiative heat dissipation of photoexcited molecules to the surroundings. Additionally, molecular diffusion affects the transient spectroscopic signals because photoexcited molecules can diffuse away from the pump and probe beam focuses. Recently, a theoretical description of molecular photothermal effects on time-resolved IR spectroscopy was reported. In this work, I consider the molecular photothermal process, molecular diffusion, and sample flow to develop a generalized theoretical description of time-resolved spectroscopy. The present work can be used to interpret time-resolved spectroscopic signals of electronic or vibrational chromophores and understand the rate and mechanisms of the conversion of high-frequency molecular electronic and vibrational energy to solvent kinetic energy in condensed phases. [ABSTRACT FROM AUTHOR]

Pathways of two-body fragmentation of BrCNq+ (q = 2, 3) have been explored by combined experimental and theoretical studies. In the experiment, the BrCN molecule is ionized by 1 keV electron impact and the created fragment ions are detected using an ion momentum imaging spectrometer. Six two-body fragmentation channels are identified. By measuring the momentum vectors of the fragment ions, the kinetic energy release (KER) distributions for these channels have been determined. Theoretically, the potential energy curves of BrCNq+ (q = 2, 3) as a function of Br–C and C–N internuclear distances are calculated by the complete active space self-consistent field method. By comparing the measured KER and theoretical predictions, pathways for the fragmentation channels are assigned. The relative branching ratios of the channels are also determined. [ABSTRACT FROM AUTHOR]

The efficiency of quantum chemical simulations of nuclear motion can in many cases greatly benefit from the application of curvilinear coordinate systems. This is rooted in the fact that a set of smartly selected curvilinear coordinates may represent the motion naturally well, thus decreasing the couplings between motions in these coordinates. In this study, we assess the validity of different Taylor expansion-based approximations of kinetic energy operators in a (curvilinear) polyspherical parametrization. To this end, we investigate the accuracy as well as the numerical performance of the approximations in time-independent vibrational coupled cluster and full vibrational interaction calculations for several test cases ranging from tri- to penta-atomic molecules. We find that several of the proposed schemes reproduce the vibrational ground state and excitation energies to a decent accuracy, justifying their application in future investigations. Furthermore, due to the restricted mode coupling and their inherent sum-of-products form, the new approximations open up the possibility of treating large molecular systems with efficient vibrational coupled cluster schemes in general coordinates. [ABSTRACT FROM AUTHOR]

The revised, regularized Tao–Mo (rregTM) exchange-correlation density functional approximation (DFA) [A. Patra, S. Jana, and P. Samal, J. Chem. Phys. 153, 184112 (2020) and Jana et al., J. Chem. Phys. 155, 024103 (2021)] resolves the order-of-limits problem in the original TM formulation while preserving its valuable essential behaviors. Those include performance on standard thermochemistry and solid data sets that is competitive with that of the most widely explored meta-generalized-gradient-approximation DFAs (SCAN and r2SCAN) while also providing superior performance on elemental solid magnetization. Puzzlingly however, rregTM proved to be intractable for de-orbitalization via the approach of Mejía-Rodríguez and Trickey [Phys. Rev. A 96, 052512 (2017)]. We report investigation that leads to diagnosis of how the regularization in rregTM of the z indicator functions (z = the ratio of the von-Weizsäcker and Kohn–Sham kinetic energy densities) leads to non-physical behavior. We propose a simpler regularization that eliminates those oddities and that can be calibrated to reproduce the good error patterns of rregTM. We denote this version as simplified, regularized Tao–Mo, sregTM. We also show that it is unnecessary to use rregTM correlation with sregTM exchange: Perdew–Burke–Ernzerhof correlation is sufficient. The subsequent paper shows how sregTM enables some progress on de-orbitalization. [ABSTRACT FROM AUTHOR]

This study investigates the effects of kinetic energy and projectile size on particle emission from a phenylalanine overlayer adsorbed on a graphene bilayer during argon projectile bombardment. Projectiles of various sizes (1–1000 atoms) and kinetic energies (0.5–40 keV) are used to study their impact on the ejection efficiency, mass distribution, and kinetic and angular spectra of the emitted substances. Particle ejection mechanisms are discussed in scenarios with and without sample perforation. Additionally, this study investigated the potential use of graphene in secondary ion mass spectrometry or neutral secondary mass spectrometry analyses. [ABSTRACT FROM AUTHOR]

Global energy shortage puts stringent demand for energy harvesters capable of transforming external green vibration sources into electrical power. Employing a self-biased magnetoelectric (ME) composite of FeCuNbSiB/Ni/PZT (lead zirconate titanate), a prototype of vibration energy harvester is designed and fabricated. The energy harvester has a circular orbit in which a permanent magnetic cylinder reciprocates once an initial kinetic energy is provided. Upon a vibration signal, like handshaking, movement of the permanent magnetic cylinder causes an alternative magnetic field, which was applied on the ME composite. Via magnetic-force-electrical coupling, the ME composite of FeCuNbSiB/Ni/PZT produces output voltage. Finite element simulation is carried out to reveal the underlying mechanism of the harvester. The analysis shows that a maximum output voltage of 7.63 V can be obtained once an original potential energy is applied for the magnet. In particular, the magnet moves back and forth automatically inside the circular orbit with no need to further apply the energy. The effectiveness of the energy output is experimentally verified. When handshaking the energy harvester, a maximum open-circuit voltage of 5.51 V can be generated. The study offers a solution for power supplying some miniaturized or portable devices, such as small hand set and pedometer. [ABSTRACT FROM AUTHOR]

Orbital-Free Density-Functional Theory (OF-DFT) is known to represent a promising alternative to the standard Kohn-Sham (KS) DFT, as it relies on the electron density alone, without the need to calculate all KS single-particle orbitals and energies. Here, we investigate the behavior of the main ingredients of this theory, which are the non-interacting kinetic-energy density (KED) and the Pauli potential, for metal slabs. We derive explicit density functionals for these quantities in the quantum limit where all electrons are in the same slab discrete level of energy, and we present numerical calculations beyond this quantum limit for slabs of various widths. We have found the first explicit KED functional for a realistic many-particle fermionic system, which we prove to be generally valid with no assumption about the KS potential. We also discuss the total non-interacting kinetic energy and the corresponding enhancement factor, which represent basic quantities for the practical implementation of OF-DFT. [ABSTRACT FROM AUTHOR]

The Kohn-Sham theory addresses the challenge of representing the kinetic energy by re-quantizing density functional theory at a level of non-interacting electrons. It transforms the many-electron problem into a fictitious non-interacting electron problem, with the many-electron effects concealed within the exchange-correlation (XC) energy, which is expressed in terms of the electron density ρ(r). Unlike the wave function, ρ(r) can be viewed as a classical quantity, and expressing the XC energy in terms of it circumvents the need for correlated wave functions. In this work, we once again employ the re-quantization strategy and determine the XC energy using a local one-particle Schrödinger equation. The ground-state eigenfunction of the corresponding Hamiltonian is a reference point (r) dependent orbital φr,σ(u, σ′) which is subsequently used to generate the XC hole and the XC energy. The spin coordinate is denoted by σ and u is the electron-electron separation. The one-particle equation for φr,σ(u, σ′) includes a local potential vr,σ(u, σ′) that we approximate using two simple physical constraints. We assess the approximation by applying it to the helium iso-electronic series, the homogeneous electron gas, and the dissociation of the hydrogen molecule. [ABSTRACT FROM AUTHOR]

Orbital-free density functional theory (OF-DFT) holds promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of electron density alone. Here, we set out to learn the kinetic energy functional from ground truth provided by the more expensive Kohn–Sham density functional theory. Such learning is confronted with two key challenges: Giving the model sufficient expressivity and spatial context while limiting the memory footprint to afford computations on a GPU and creating a sufficiently broad distribution of training data to enable iterative density optimization even when starting from a poor initial guess. In response, we introduce KineticNet, an equivariant deep neural network architecture based on point convolutions adapted to the prediction of quantities on molecular quadrature grids. Important contributions include convolution filters with sufficient spatial resolution in the vicinity of nuclear cusp, an atom-centric sparse but expressive architecture that relays information across multiple bond lengths, and a new strategy to generate varied training data by finding ground state densities in the face of perturbations by a random external potential. KineticNet achieves, for the first time, chemical accuracy of the learned functionals across input densities and geometries of tiny molecules. For two-electron systems, we additionally demonstrate OF-DFT density optimization with chemical accuracy. [ABSTRACT FROM AUTHOR]

The Pauli kinetic energy functional and its functional derivative, termed Pauli potential, play a crucial role in the successful implementation of orbital-free density functional theory for electronic structure calculations. However, the exact forms of these two quantities are not known. Therefore, perforce, one employs the approximate forms for the Pauli functional or Pauli potential for performing orbital-free density functional calculations. In the present study, we developed a feed-forward neural network-based representation for the Pauli potential using a 1-dimensional (1-D) model system. We expanded density in terms of basis functions, and the coefficients of the expansion were used as input to a feed-forward neural network. Using the neural network-based representation of the Pauli potential, we calculated the ground-state densities of the 1-D model system by solving the Euler equation. We calculated the Pauli kinetic energy using the neural network-based Pauli potential employing the exact relation between the Pauli kinetic energy functional and the potential. The sum of the neural network-based Pauli kinetic energy and the von Weizsäcker kinetic energy resulted in an accurate estimation of the total kinetic energy. The approach presented in this paper can be employed for the calculation of Pauli potential and Pauli kinetic energy, obviating the need for a functional derivative. The present study is an important step in the advancement of application of machine learning-based techniques toward the orbital-free density functional theory-based methods. [ABSTRACT FROM AUTHOR]

When an activated complex, as defined in transition state theory (TST), has a polyhedral shape, its kinetic energy is found to be diagonal in a system of spherical polar coordinates. If, in addition, the polyhedron is characterized by a high symmetry, then its dynamics considerably simplifies. An application of this approach to the most symmetrical TS known to date, i.e., that which controls the Cl− + CH3Cl → ClCH3 + Cl− SN2 nucleophilic substitution, is presented and an analytical expression of its potential energy surface is provided. In a substantial range around the saddle point, approximate equations of motion for the two components of the reaction coordinate, i.e., the antisymmetrical stretching motion of the ClCCl core and the wagging motion of the hydrogen triad, can be derived in an analytical form. During an extensive period of time, the main component of the reaction coordinate is governed by an unexpectedly simple equation of motion that depends on a single initial condition, irrespective of the other ones and of the internal energy. Reactive trajectories are observed to form a perfectly collimated bundle characterized by undetectable dispersion, thereby giving a spectacular example of regular dynamics in an anharmonic potential. Regularity and collimation are brought about by local symmetry, which is a widespread feature of potential energy surfaces. Anharmonicity is observed to influence the dynamics only at a late stage. As energy increases, trajectories tend to fan out and to deviate from the analytical equation. For the wagging motion, chaos sets in at much lower energies. [ABSTRACT FROM AUTHOR]

We investigate the electron emission from 3D chiral silver alloy nanohelices initiated by femtosecond laser pulses with a central photon energy of hν = 1.65 eV, well below the work function of the material. We find hot but thermally distributed electron spectra and a strong anisotropy in the electron yield with left- and right-circularly polarized light excitations, which invert in sign between left- and right-handed helices. We analyze the kinetic energy distribution and discuss the role of effective temperatures. Measurements of the reflectance and simulations of the absorbance of the helices based on retarded field calculations are compared to the anisotropy in photoemission. We find a significant enhancement of the anisotropy in the electron emission in comparison to the optical absorption. Neither simple thermionic nor a multiphoton photoemission can explain the experimentally observed asymmetries. Single photon deep-UV photoemission from these helices together with a change of the work function suggests a contribution of the chirally induced spin selectivity effect to the observed asymmetries. [ABSTRACT FROM AUTHOR]

Nb3Sn is a promising thin film material for superconducting radio frequency (SRF) applications. Although surface resistivity, critical temperature, and critical field are advantageous in comparison to pure Nb, currently the performance of Nb3Sn is lacking behind due to its complex defect structure and phase inhomogeneities. In this work, the influence of the kinetic energy of the deposited particles on the defect structure in Nb3Sn thin films synthesized at low temperatures is investigated. A combination of extended x-ray absorption fine structure analysis, x-ray absorption spectroscopy mapping, and transmission electron microscopy reveals an improved local order and elemental homogeneity of the Nb3Sn films induced by higher kinetic energies of the elemental species during deposition. Even more, these process conditions lead to suppressed local inhomogeneities at grain boundaries, which can be one of the causes of critically reduced superconducting properties of low temperature sputter-coated Nb3Sn thin films. Finally, we show that the magnetic field-induced reduction of critical currents across weak-links formed at grain boundaries can be eliminated by the suggested materials' synthesis. [ABSTRACT FROM AUTHOR]

We propose a stochastic Schrödinger equation in which the momentum is coupled to a white Gaussian noise. In the stochastic representation, the kinetic energy representing the self-interaction of momentum is reduced to a linear term of momentum. As such, the quantum evolution operator factorizes into two contributions due to the momentum and the potential, respectively. The exact quantum propagator thereby becomes an expectation of the stochastic one in which the amplitude results from the potential with a fluctuating position: The particle moves with a constant velocity, subjected to a complex Brownian motion. We demonstrate that the stochastic Schrödinger equation can be feasibly used to derive the quantum propagators for the linear potential and the harmonic oscillator system. Novel semiclassical and other approximations may be developed from the new representation of quantum mechanics. [ABSTRACT FROM AUTHOR]

The vibrational‐translational (VT) excitation of nitrogen molecules led by collisions with fast ions in subauroral ion drifts (SAID) has been conceived as a potential underlying mechanism contributing to the formation of the Strong Thermal Emission Velocity Enhancement (STEVE) phenomenon (Harding et al., 2020, https://doi.org/10.1029/2020gl087102). In this study, we perform quantum calculations of the VT excitation rates of N2 led by fast‐drifting ions, and evaluate the resulting vibrational distribution of N2 with ionospheric/thermospheric parameters expected under intense SAID condition. We conclude that, while the VT energy transfer led by SAID plays a distinguishable role in the vibrational excitation of N2, it is incapable of populating the high vibrational levels to the required concentration (Harding et al., 2020, https://doi.org/10.1029/2020gl087102) to produce adequate nitric oxide density, and in turn the nitrogen‐dioxide continuum intensity, to account for the STEVE brightness. Plain Language Summary: A night sky phenomenon known as STEVE has captured the attention of scientists and citizen scientists in recent years. It is known that STEVE is inherently related to a special process termed "subauroral ion drifts (SAID)", namely a rapid westward drift of plasma in the Earth's ionosphere. It was thus hypothesized that a collision between fast ions and the nitrogen molecules (N2) may cause the kinetic energy of ions being transferred to the internal energy of N2, which can facilitate the chemical reactions leading to STEVE emissions. In this study, we perform quantum calculations of the energy transfer between fast ions and N2 and conclude that, such energy transfer is inefficient under realistic SAID conditions and incapable of accounting for the STEVE emission. Key Points: We perform quantum calculations of the vibrational‐translational (VT) excitation rates of nitrogen molecules (N2) led by fast‐drifting ionsWe calculate the N2 vibrational distribution including VT excitation with ionospheric/thermospheric parameters expected under SAID conditionWe assess that VT excitation led by SAID is unable to provide adequate high‐level excited N2 population to account for the STEVE brightness [ABSTRACT FROM AUTHOR]

Effects of eccentricity and horizontal electric field (EH) on the binary‐collision outcomes of water drops are examined using numerically calculated collision characteristics from previous studies and results of simulation experiment conducted by the authors. For a fixed collision kinetic energy (CKE), filament breakups can occur at all values of eccentricity but events of coalescence decrease, and that of sheet breakup increase with increasing eccentricity in absence of EH. However, as EH increases to ∼300 kVm−1 it opposes the variability of the coalescence and sheet breakup events with eccentricity. When EH exceeds ∼300 kVm−1 the collision outcomes might be determined only by the CKE and EH. The calculated value of coalescence efficiency and total number of fragments after a binary collision decreases with an increase in EH. It is argued that an electric field can significantly modify drop size distribution in thunderclouds and needs to be considered for development of precipitation. Plain Language Summary: Growth of water drops in clouds is mostly governed by the drop size distribution in them. When two drops collide with each other, they can either coalesce to form a single larger drop, or disintegrate into many smaller drops, or bounce back. These different outcomes after their collisions are mostly determined by whether the collisions are centric where the eccentricity of the collision is zero or grazing where the eccentricity is one or somewhere in between the two extremes. The present study shows that if the collisions occur in presence of a horizontal electric field, it opposes the effect of eccentricity on the outcomes of the collisions. In this study, simultaneous effects of eccentricity and horizontal electric field are examined from numerically calculated collision characteristics from previous studies and utilizing the results of a simulation experiment recently conducted by the authors. Simultaneous effects of eccentricity and electric field on coalescence efficiency and total and spectral size distribution of fragments generated after the collision have also been evaluated. The results suggest that the electric field can significantly modify drop size distribution in thunderclouds and need to be considered for the development of precipitation. Key Points: Horizontal electric field opposes the variability of coalescence/sheet breakup of water drops with eccentricity in binary collisionsNumber of fragments close to small (large) parent drop size decreases (increases) after collisions in the higher horizontal electric fieldBinary collisions in horizontal electric fields can substantially modify drop size distribution in thunderclouds [ABSTRACT FROM AUTHOR]

Some critical civil infrastructure projects, such as government offices, command buildings, airport stations, and transportation routes, are highly susceptible to missile attacks during conflicts. To investigate the influence of impact velocity ( v 0) and impact location on the dynamic responses of RC slabs and projectiles, finite element models were established to simulate the perforation of the 300 mm-diameter projectile into the 100 mm-thick RC slab. The results indicate that both v 0 and impact location have effects on the relative relationship between kinetic energy and internal energy of the RC slab. Stresses exceeding 48 MPa ( f c) and maximum displacement of the RC slab are primarily concentrated around the bullet hole, extending to a distance of approximately 450 mm (1.5 d) from the impact center. After perforation, the relationship between velocity loss ratio and v 0 , as well as the relationship between kinetic energy loss ratio and v 0 , conforms to the power function distribution. Considering the damage to the RC slab, the Chen model, Peng model, and Konyaew model of the residual velocity prove more suitable for this working condition, especially the Chen model. [ABSTRACT FROM AUTHOR]

A theoretical attempt is made to present the unparticles contribution to the muon processes μ±μ−→μ±μ−, in Standard Model (SM), Randall–Sundrum (RS) model and RS model with unparticles (RS(풰)) including scalar and vector unparticles. We evaluated the cross-sections versus the scattering angle cosθ, the kinetic energy Wμ− of the outgoing muon beams, the collision energy s, the scaling dimension d풰 and the energy scale Λ풰. The numerical results show that the cross-sections of two processes in RS(풰) are much larger than in SM. The μ+ and μ− beams can be accelerated and collided, producing the outgoing μ+ and μ− beams as final states with large kinetic energy to probe new physics effects. The total cross-sections depend strongly on the polarization conditions of incoming muon and anti-muon beams, the scaling dimension d풰 and the energy scale Λ풰. The final states of the muon collisions also depend on s of colliders and unparticles parameter: (Λ풰, d풰) if unparticle physics included. The results subsequently lead to the unparticle contribution as propagator significantly larger than SM and Higgs–radion propagator. Hence, it would be worthwhile probing at the future colliders when the muons become the accelerating candidates in the collisions we restricted. [ABSTRACT FROM AUTHOR]

Droplet‐based electricity generators (DEGs) have emerged as innovative devices capable of transducing the kinetic energy of falling water droplets into electrical power, thereby presenting a promising solution for ambient energy harvesting. For effective application, DEGs must exhibit transparency and flexibility to facilitate aesthetic integration and optical/mechanical adaptability for utilization on natural objects and wearable devices. In this study, a hydrogel‐based DEG (Hy‐DEG) designed is proposed to be seamlessly integrated into everyday environments without compromising design or functionality. With the intrinsic characteristics of hydrogel, the Hy‐DEG exhibits superior optical transmittance (≈99%) and stretchability (≈70% of its original length), generating the electrical output performance of ≈45 V of voltage, 15 µA of current, and 42 µW of maximum peak power, with single droplet impact. This capability of the Hy‐DEG can operate electronic devices for environmental monitoring while maintaining seamless integration with commonly encountered surfaces. In this context, this study elucidates the characteristics of hydrogel bestowing novel functionalities upon the DEG, expanding the potential for energy harvesting in residential and commercial contexts. The implications of this research extend beyond conventional energy generation, fostering the development of self‐powered, transparent, and flexible devices. [ABSTRACT FROM AUTHOR]

The interaction of supernova ejecta with a surrounding circumstellar medium (CSM) generates a strong shock, which can convert ejecta kinetic energy into observable radiation. Given the diversity of potential CSM structures (arising from diverse mass-loss processes such as late-stage stellar outbursts, binary interaction, and winds), the resulting transients can display a wide range of light-curve morphologies. We provide a framework for classifying the transients arising from interaction with a spherical CSM shell. The light curves are decomposed into five consecutive phases, starting from the onset of interaction and extending through shock breakout and subsequent shock cooling. The relative prominence of each phase in the light curve is determined by two dimensionless quantities representing the CSM-to-ejecta mass ratio η, and the breakout parameter ξ. These two parameters define four light-curve morphology classes, where each class is characterized by the location of the shock breakout and the degree of deceleration as the shock sweeps up the CSM. We compile analytic scaling relations connecting the luminosity and duration of each light-curve phase to the physical parameters. We then run a grid of radiation hydrodynamics simulations for a wide range of ejecta and CSM parameters to numerically explore the landscape of interaction light curves, and to calibrate and confirm the analytic scalings. We connect our theoretical framework to several case studies of observed transients, highlighting the relevance in explaining slow-rising and superluminous supernovae, fast blue optical transients, and double-peaked light curves. [ABSTRACT FROM AUTHOR]

Hangman's fracture occurs in the elderly following low kinetic energy fall from their height, or in the young during traffic accident. Classically described as bipedicular C2 fracture, Hangman's fracture results from oblique hyperextension-flexion vector forces which can lead to anterior dislocation of C1C2 complex over C3 vertebral body in case of associated damage to C2C3 disc and ligaments. Even though most cases of Hangman's fracture are not displaced (grade 1) and can be managed with orthopaedic treatment using cervical brace, highly displaced cases of Hangman's fractures (some grade 2, all grade 3) require surgical stabilization. Given the limited capabilities of reduction and the odds for mechanical failure of anterior C2C3 discectomy and fusion, we provide a reproducible method using a specific rod persuader on C1 screws aiming to realign and stabilize displaced cases of Hangman fracture using the C1C3 "Harms-Goel" procedure. [ABSTRACT FROM AUTHOR]

Quantum many-body scars are notable as nonthermal, low-entanglement states that exist at high energies. In this study, we used attractively interacting dysprosium gases to create scar states that are stable enough to be driven into a strongly nonlinear regime while retaining their character. We measured how the kinetic and total energies evolve after quenching the confining potential. Although the bare interactions are attractive, the atoms behave as if they repel each other: Their kinetic energy paradoxically decreases as the gas is compressed. The missing “phantom” energy is quantified by benchmarking our experimental results against generalized hydrodynamics calculations. We present evidence that the missing kinetic energy is carried by undetected, very high momentum atoms. [ABSTRACT FROM AUTHOR]

Nanoscale subsurface characterization technologies based on the scanning electron microscope platform offer incomparable advantages of nondestructiveness and penetration depths up to the micrometer scale. However, the electron beam can serve not just as a mechanical/electrical excitation source but also as an excellent nanoscale thermal excitation source, which can facilitate the development of nanoscale subsurface imaging methods based on the Seebeck effect in semiconducting materials. In this work, a subsurface nondestructive imaging technology, scanning thermoelectric capacitance microscopy (STeCM), was developed based on the interaction between a non-steady-state electron beam and semiconducting materials, exploiting the Seebeck effect. In STeCM, a square wave-modulated hot electron beam with huge kinetic energy excites a "thermal wave" in the subsurface local region of the semiconducting sample. The heated local region, acting as a thermoelectric capacitor, undergoes cyclic charging and discharging, leading to the generation of periodic current due to non-equilibrium carrier migration. The second-order harmonic component of this current is demodulated to visualize embedded local thermal/thermoelectric inhomogeneities. Amazingly, for STeCM sample, only a smooth or polished surface is required, eliminating the need for any microfabrication, which will effectively decrease the configuration difficulty in the experiment. STeCM offers an alternative subsurface nondestructive imaging technology for more efficient, simple, and robust characterization. [ABSTRACT FROM AUTHOR]

Herein, we present a novel method for fabricating a triboelectric nanogenerator using Polyacrylonitrile (PAN) on both sides as triboelectric pairs, incorporating metal‐organic frameworks (MOFs) such as ZIF‐8, ZIF‐67, MIL‐100, and HKUST‐1 during the electrospinning process. The triboelectric properties of the MOF‐incorporated fibers are thus tailored and positioned within the triboelectric series for the first time. The resulting triboelectric polarity of the composite fiber is linked to the optical bandgap energy of the PAN and the MOF/PAN composite, facilitating electron transfer between materials of different work functions and leading to enhanced output in the developed triboelectric devices. Fascinatingly, the appropriate choice of MOF filler also displayed the potential for reversing the triboelectric polarity of PAN nanofiber. Consequently, incorporating ZIF‐8 and MIL‐100 into PAN nanofibers led notably to contrasting trends in triboelectric polarity, with the pair generating an open‐circuit output voltage of 100 V, short‐circuit current of 1.35 μA, and a power density of 18.4 mW/m2 respectively. The fabricated device demonstrated effectiveness for mechanical energy harvesting applications and also as a self‐powered humidity sensor, displaying rapid response to changes in ambient humidity levels with a maximum sensitivity of 2.14 V/%RH, for relative humidity range between 50 and 90% during the humidifying cycle. [ABSTRACT FROM AUTHOR]

This work explores the potential of self-powered MEMS devices for application in the preventive conservation of cultural heritage. The main objective is to evaluate the effectiveness of piezoelectric aluminum nitride MEMS (AlN-MEMS) for monitoring vibrations and to investigate its potential for harvesting energy from vibrations, including those induced by visitors. A preliminary laboratory comparison was conducted between AlN-MEMS and the commercial device Tromino®. The study was then extended to the Picture Gallery of Ursino Castle, where joint measurements with the two devices were carried out. The analysis focused on identifying natural frequencies and vibrational energy levels by key metrics, including spectral peaks and the Power Spectral Density (PSD). The results indicated that the response of the AlN-MEMS aligned well with the data collected by the commercial device, especially observing high vibrational energy around 100 Hz. Such results validate the potential of AlN-MEMS for effective vibration measurement and for converting kinetic energy into electrical power, thereby eliminating the need for external power sources. Additionally, the vibrational analysis highlighted specific locations, such as the measurement point Cu4, as exhibiting the highest vibrational energy levels. These points could be used for placing MEMS sensors to ensure efficient vibration monitoring and energy harvesting. [ABSTRACT FROM AUTHOR]

Momentum diffusion and kinetic energy transfer in turbomachinery have always been significant issues, with a considerable impact on the performance of the bladeless Tesla turbine. This radial turbine shows high potential for various energy applications, such as Organic Rankine Cycle or combined heat and power systems. Analyzing the flow inside the gap between the corotating disks of the Tesla turbine presents challenges due to several factors, including submillimeter length scales, variations in flow cross-section, interactions of body forces arising from rotation with turbulence, interactions between the turbine's inlet nozzles and rotor, and moving walls. General design parameters, e.g., number of nozzles, also pose a challenge in order to achieve the full potential of this turbine. In this research, two different variants of the supply system are considered with six and forty nozzles. To minimize computational expenses, a portion of the entire domain is considered. The flow in each domain, consisting of one inlet nozzle and a segment of one gap between the disks, is examined to reveal the complexity of flow structures and their impact on the Tesla turbine performance. Large Eddy Simulation (LES) with the Smagorinsky subgrid-scale model is used to verify the results of the k-ω Shear-Stress Transport (SST) turbulence model in the first case study with six nozzles. Analyzing the results indicates that the k-ω SST model provides valuable insights with appropriate accuracy. The second case study, with forty nozzles, is simulated using the k-ω SST turbulence model. The research compares flow structure, flow parameters, and their impact on the system's performance. From the comparison between the k-ω SST turbulence model and LES simulation, it was observed that although the k-ω SST model slightly overestimates the general parameters and damps fluctuations, it still provides valuable insights for assessing flow structures. Additionally, the mesh strategy is described, as the LES requirements make this simulation computationally expensive and time-consuming. The overall benefits of this method are discussed. [ABSTRACT FROM AUTHOR]

In this paper, a heat generator with fluid agitation is developed and experimentally studied. This heat generator can convert kinetic energy from a wind turbine directly to thermal energy through the process of viscous dissipation—a process achieved through the agitation of the working fluid inside a container. In the experimental study, an electric motor (instead of a wind turbine) was used to provide the kinetic energy input to the heat generator. The torque, rotational speed, and temperature rise in the fluid were measured. Using the measured quantities, the efficiency of kinetic energy to sensible heat conversion was calculated. Experiments were conducted to investigate the effects of different impellers, rotational speeds, and working fluids, including distilled water, ethylene glycol (EG), and their respective nanofluids, with A l 2 O 3 nanoparticles at different concentrations. The study also found that the temperature rise in fluids due to viscous dissipation was influenced by the specific heat of the fluid, suggesting that the heat generator can be optimized for energy storage with high-specific-heat fluids, such as water, or for achieving a higher temperature rise with low-specific-heat fluids, such as ethylene glycol. The experimental results indicated that the heat generator was up to 90% efficient in converting kinetic energy to thermal energy. The study revealed that, for constant power input, the heat dissipation rate depends solely on the vessel's geometry, not the fluid properties. Optimizing the impeller design and baffles within the vessel is crucial for maximizing power input. For applications, a wind turbine can power this heat generator to provide heat to a house or a commercial building. [ABSTRACT FROM AUTHOR]

Harnessing ocean kinetic energy has emerged as a promising renewable energy solution in recent years. However, identifying optimal locations for extracting this energy remains a significant challenge. This study presents a novel scheme to estimate the total surface current (TSC) as permanent surface current by integrating geodetic data and in-situ measurements. The TSC is typically a combination of the geostrophic current, derived from dynamic topography, and the Ekman current. We utilize NOAA's Ekman current data to complement the geostrophic current and obtain the TSC. To further enhance the accuracy of the TSC estimates, we employ a 3DVAR data assimilation method, incorporating local current meter observations. The results are verified against two control current meter stations. The data-assimilation process resulted in an improvement of 4 to 15 cm/s in the precision of calculated TSC. Using the assimilated TSC data, we then assess the kinetic energy potential and identify six regions with the most significant promise for marine kinetic energy extraction. This innovative approach can assist researchers and policymakers in targeting the most suitable locations for harnessing renewable ocean energy. [ABSTRACT FROM AUTHOR]

An accurate description of short-range interactions among atoms is crucial for simulating irradiation effects in applications related to ion modification techniques. A smooth integration of the Ziegler–Biersack–Littmark (ZBL) potential with the adaptive intermolecular reactive empirical bond-order (AIREBO) potential was achieved to accurately describe the short-range interactions for carbon-based materials. The influence of the ZBL connection on potential energy, force, and various AIREBO components, including reactive empirical bond-order (REBO), Lennard–Jones (LJ), and the torsional component, was examined with configurations of the dimer structure, tetrahedron structure, and monolayer graphene. The REBO component is primarily responsible for the repulsive force, while the LJ component is mainly active in long-range interactions. It is shown that under certain conditions, the torsional energy can lead to a strong repulsive force at short range. Molecular dynamics simulations were performed to study the collision process in configurations of the C-C dimer and bulk graphite. Cascade collisions in graphite with kinetic energies of 1 keV and 10 keV for primary knock-on atoms showed that the short-range description can greatly impact the number of generated defects and their morphology. [ABSTRACT FROM AUTHOR]

Rapeseed harvest cutting tools have been confined to large vibrations, entanglement, wear, and low efficiency. In this study, gas jet cutting was proposed for rapeseed stems using abrasive particles. This technique aimed to achieve the noncontact cutting between the machinery and the rapeseed, thereby ensuring efficient and low-consumption harvesting of rapeseed. The dynamic jet cutting of rapeseed stems was simulated using the smooth particle hydrodynamics-finite element method (SPH-FEM). The energy transfer between gas and solid phases was obtained for the dynamic behavior of the jet cutting. A test system was constructed to experimentally verify the jet cutting. The research results indicate that the maximum speeds of the airflow and abrasive particles were 741 and 411 m/s, respectively, when using a high-speed nozzle with a 4 mm diameter at a jet pressure of 20 MPa. Approximately 95% of the acceleration occurred in the throat and expansion sections. The external flow field of the nozzle exhibited a fluctuating pattern with the first decreasing and then increasing. The greater the jet pressure was, the more pronounced the velocity contraction and expansion fluctuations were. The jet beam primarily accelerated during gas expansion-contraction-expansion, thus converting the pressure into the kinetic energy of the jet beam. Once the inlet pressure increased from 3-10 MPa, the acceleration efficiency of the abrasive particles decreased from 31% to 11%. When the pressure exceeded 3 MPa, there was a further increase in the jet pressure, leading to a significant reduction in the efficiency of converting jet beam pressure energy to kinetic energy. At the same time, the maximum speed of abrasive particles with a diameter of 0.1 mm was 19% higher than that with a diameter of 0.3 mm. The larger the diameter of the abrasive particles were, the greater the cutting kinetic energy they obtained. Among them, 0.3 mm diameter abrasive particles exhibited the highest cutting kinetic energy, followed by 0.2 mm, and then 0.1 mm diameter. The minimum jet pressure of 0.4 MPa was required for the cutting rapeseed stems, with a lateral movement speed of 5 mm/s. Therefore, the stem was cut through in a single pass at a target distance of 10 mm. Once the lateral movement speed exceeded 5 mm/s, there was no cutting through in a single pass. When the jet nozzle was positioned 5 mm away from the target and the lateral movement speed was 5 mm/s, the minimum volume of cutting erosion was achieved in the incision widths ranging from 1 to 6 mm. The findings can also be applied to the cutting of similar crop stems. Theoretical and technical support can also be offered for the non-contact high-efficiency cutting equipment in modern agriculture. [ABSTRACT FROM AUTHOR]

In recent years, wind power generation has been promoted as a countermeasure to global environmental problems. However, the introduction of many wind power generators into the power system may cause system frequency fluctuations. This paper proposes a control method to reduce system frequency fluctuations by using the rotor kinetic energy (RKE) of a variable speed wind turbine (VSWT). When the frequency falls, this method suppresses fluctuations by consuming RKE to increase VSWT power generation, and when it rises, it decreases VSWT power generation by accumulating RKE. The effectiveness of this method is confirmed through simulations using PSCAD/EMTDC. [ABSTRACT FROM AUTHOR]

In this work, the doubly periodic shear layers are employed to underpin the vortex dynamics associated with the perturbed free shear layers using the lattice Boltzmann method with the Bhatnagar–Gross–Krook collision model. The effect of (i) width between shear layers, (ii) modes of perturbation, (iii) the strength of perturbation, and (iv) thickness of a shear layer on roll-up formation, vortex interactions, pairings, and the generation of thin filaments is studied in detail with the evolution kinetic energy, enstrophy, and palinstrophy for Reynolds number, Re = 30 , 000 . The formation of thin vorticity braids and vortex merging causes the production of vorticity gradients and a rise in the palinstrophy. No compelling interplay is observed with corotating or counter-rotating vortices for a minimum separation distance ( S 1 ) between two opposite vorticity strips. The counter-force from each layer creates a jet whose properties differ from those of a single shear layer. However, the evolution of multiple pairs of shear layers produces smaller vortices of lower strength and enhances the growth of palinstrophy and decay of kinetic energy and enstrophy. The rise in the momentum thickness is observed for the interactive flows ( S 2 ≤ S 1 ), while the non-interactive flow ( S 2 > S 1 ) shows constant momentum thickness. The increased perturbation strength quickens the roll-up of shear layer and enhances the growth of palinstrophy. Thick shear layers evolves with dipole-like structures and slows down the decay of kinetic energy and enstrophy compared to thin shear layer flows. It generates family of thin vortex filaments and influences the rapid growth of vorticity gradients and positive Okubo–Weiss-Q-quantity. [ABSTRACT FROM AUTHOR]

Military trauma provides a unique pattern of injuries due to the high velocity, high kinetic energy ammunition utilized, and the high prevalence of blast injury. To further complicate this, military trauma often occurs in austere environments with limited logistical support. Therefore, military medical providers are forced to learn nonstandard techniques and when necessary, practice a level of improvisation not commonly seen in other medical fields. The case presented in this manuscript is a prime example of these challenges. At the onset of fighting both the medic's rucksack, carrying with it the primary source of medical gear and the precious supply of cold-stored blood products are lost. The scenario was further complicated by rough mountainous terrain and a prolonged evacuation time. The medical provider was forced to utilize nonstandard devices such as an improvised junctional tourniquet which used a rock to focus the devices pressure. They also adapted their basic understanding of surgical procedures to conduct a vascular cutdown procedure for wound exposure and effectively pack an otherwise non-compressible wound to a major artery. Despite a significant loss of equipment, the medic and their team were able to successfully care for a number of patients in this mass casualty scenario. [ABSTRACT FROM AUTHOR]

Aluminum alloy 6063 has excellent mechanical properties and it is used in automotive industries. This research focuses on solid particle airjet erosion behavior in different input parameters such as mass flow rate of 2, 3, and 4 gm/min, impingement angle of 30∘, 60∘, and 90∘ and erodent velocity of 100, 150, and 200 m/s. The alumina erodent is mixed with an airjet which acts as an impingement fluid jet. Taguchi was utilized for investigating the influence of the process parameter on erosion rate, and ANOVA was performed to evaluate the parameter contribution. The impingement velocity is the most significant parameter to reduce the erosion rate rather than the impingement angle and the mass flow rate. The increase in velocity of the impingement fluid jet accelerates the erosion rate due to the high kinetic energy impact. The desirability approach is used to optimize the input parameters. At 99% confidence levels, the models were considered significant. The importance of the factor is increased by a reduced p-value. From the overall analysis, the optimum conditions of solid particle airjet erosion are impingement angle of 90∘, erodent velocity of 100 m/s and erodent flow rate of 2 gm/min. Utilizing the cyclic sweep approach, corrosion behavior and NaCl solution are involved in the test of AA6063. As the corrosion current density increased, the corrosion potential became more positive. [ABSTRACT FROM AUTHOR]

This study investigates the passive vibration dynamics of a sweep tool in a laboratory soil bin test, employing various spring configurations. A discrete element method (DEM) model of simulating the passively vibrating sweep tool was developed based on the laboratory soil bin tests. Ensuring precision in the DEM model parameters was achieved by applying a genetic algorithm tailored for this purpose. The genetic algorithm revealed that within the particle assemblies of the three geometries used in the DEM, several parameter sets were suitable for accurately describing the modelled soil. The final parameter set was chosen by integrating the DEM model with results from the laboratory direct shear box test. Employing Fast Fourier Transformation, both the laboratory soil bin test and the calibrated DEM model of the soil and the vibrating sweep tool facilitated an examination of frequencies and amplitudes during force and displacement measurements. The results indicated that, compared to a rigid tool, the draught force required by the 16 spring sweep tool was reduced by 6–9%. The absence of DEM would have limited the investigation of kinetic energy in the sweep tool and the dynamics of energy dissipation in the soil, if measurement equipment alone was used. This research successfully demonstrated that the reduced draught force with the 16 spring passively vibrating sweep tool, operating near the system's eigenfrequency, resulted from its ability to generate higher kinetic energy in the sweep tool while minimising energy dissipation in the soil. [Display omitted] • The DEM model of the soil-passively vibrating sweep tool was developed. • The DEM model was calibrated with a genetic algorithm. • FFT was utilised to analyse the frequencies and amplitudes of draught. • Passively vibrated sweep with 16 springs has 6–9% lower draught than rigid sweep. • Draught is minimal if kinetic energy of sweep is high, while in the soil is low. [ABSTRACT FROM AUTHOR]