Function Of Kinetic Energy Research Articles

Particle‐Based Lagrangian Filtering for Locating Wave‐Generated Thermal Refugia for Coral Reefs

AbstractTides and tidally generated waves play a key role in modulating the heat budget of the nearshore environment, which can significantly affect the ecology of the coastal and reef zones. The high spatial resolution required to resolve such waves in numerical models means that diagnosing wave‐generated heat fluxes (WHFs) has so far only been possible over very limited areas. Because many marine ecosystems that are affected by WHFs, such as coral reefs, are patchily distributed within domains of hundreds of kilometers, an alternative to fully wave‐resolving models is needed to identify thermal refugia and guide conservation efforts over larger regions. In this study, a one‐way nested series of regional ocean simulations has been conducted to study the role of waves in driving high‐frequency temperature variations in the Coral Triangle and to develop a method for identifying WHF in coarser‐resolution models. A filtering method using Lagrangian particles is used to separate the wave component of the flow, which is used to diagnose the wave energy and to identify locations experiencing large, high‐frequency temperature variability. These locations are shown to possess three key characteristics: large time‐mean wave kinetic energy, shallow depth, and a steep bathymetric gradient that gives access to a nearby source of cold, subthermocline water. A function of the wave kinetic energy and bathymetric slope is found to closely correlate with areas of maximal temperature variance, suggesting its use as a convenient and readily calculable metric to locate thermal refugia in observations or numerical experiments over large spatial domains.

Experimental determination of electron attenuation lengths in complex materials by means of epitaxial film growth: Advantages and challenges

Accurate electron attenuation lengths are of critical importance in using electron spectroscopic methods to quantitatively characterize complex materials. Here, the authors show that analysis of core-level and valence-band x-ray photoelectron spectra excited with monochromatic AlKα x-rays from the substrate and measured as a function of film thickness can be used to determine electron attenuation lengths in epitaxial SrTiO3 films on Ge(001). Closely lattice-matched epitaxial heterojunctions are ideal systems for determining attenuation lengths provided the films grow in a layer-by-layer fashion, leading to atomically flat surfaces, and the buried interfaces are atomically abrupt. In principle, either the rate of attenuation of substrate peak intensities or the rate of increase of film peak intensities can be used for this purpose. However, the authors find that structural nonuniformities in the films reduce the accuracy of electron attenuation lengths determined from photoelectrons that originate within the films. A more reliable source of information is found in photoelectrons from the substrate which traverse the film. By using the energy dependence of calculated electron attenuation lengths from the NIST database in combination with Ge 3d core and Ge-derived valence-band intensities, the authors determine electron attenuation length as a function of kinetic energy for SrTiO3.

Determination of effective attenuation length of slow electrons in polymer films

Slow electrons (with energy below 10 eV) play an important role in nature and technology. For instance, they are believed to initiate solubility change in extreme ultraviolet resists. Depending on their mobility, such secondary electrons can lead to image blur and degradation of patterning resolution. Hence, it is important to characterize the transport of slow electrons by measuring parameters such as the effective attenuation length (EAL). We present a technique that allows for prompt characterization of EAL in polymer films. In this experiment, slow electrons are generated in a substrate upon absorption of x-ray photons. The attenuation of electron flux by a polymer film is measured as a function of film thickness, allowing for the determination of EAL for slow electrons. We illustrate this method with poly(hydroxy styrene) and poly(methyl metacrylate) films. Furthermore, we propose an improvement for this technique that would enable the measurement of EAL as a function of electron kinetic energy.

Rainfall Parameters Affecting Splash Erosion under Natural Conditions

The interaction between rainfall erosivity parameters and splash erosion is crucial for describing the soil erosion process; however, it is rarely investigated under natural rainfall conditions. In this study, we conducted splash erosion experiments under natural rainfall on three sites in Central Europe. The main goal was to obtain the relationship between splash erosion of the bare soil in seedbed condition and commonly used rainfall erosivity parameters (kinetic energy, intensity, and rainfall erosivity (EI30)). All sites were equipped with a rain gauge and an optical laser disdrometer where the splash erosion was measured, with modified Morgan splash cups. In order to investigate which parameter best describes the splash erosion process for all sites, a regression analysis was performed. In total, 80 splash erosion events were evaluated. Splash erosion can be described as a linear function of total kinetic energy and a non-linear function of EI30. However, the use of the total kinetic energy led to underestimation of the splash erosion rates for highly intensive rainfalls. Therefore, better results were obtained when using average rainfall intensity as the splash erosion predictor or the kinetic energy divided by the rainfall duration. Minor differences between the replicates during splash erosion measurements indicate that the modified Morgan splash cup provides a good tool for soil erosion assessment.

Analysis and modelling of the relation between the shear rate and Reynolds stress tensors in transitional boundary layers

A non-linear eddy-viscosity transition model is presented, tuned by a large experimental data set describing transitional boundary layers. Data have been acquired by TR-PIV on a flat plate placed in a 2D converging-diverging channel with variable opening angle, allowing variation of the adverse pressure gradient, the free-stream turbulence intensity and the flow Reynolds number. Overall, 48 different combinations of these flow parameters encompass different modes of transition from bypass to separated-flow mechanisms, thus allowing fine tuning of the model, spanning significantly different conditions. The model is tuned locally as a function of the turbulent kinetic energy, a Reynolds number based on the wall distance and the ℓ2-norm of the shear rate tensor. A first correlation determines the rotation for alignment of the principal axes of the shear and stress tensors. By a second correlation, the eigenvalues of the stress tensor are obtained. The non-linear eddy-viscosity relation reproduces the anisotropy of the turbulence field observed for both bypass and separated-flow transitional cases. The relation has been applied to another experimental data set that did not participate to the fitting of the model and that is characterized by a different range of Reynolds number and turbulence intensity and a significantly stronger adverse pressure gradient with respect to the tuning dataset. Such application further strengthens the capability of the proposed correlations, that can easily be implemented in existing CFD solvers.

CONUNDrum: A program for orbital-free density functional theory calculations

We present a new code for energy minimization, structure relaxation and evaluation of bulk parameters in the framework of orbital-free density functional theory (OF-DFT). The implementation is based on solving the Euler–Lagrange equation on an equidistant real space grid on which density dependent variables and derivatives are computed. Some potential components are computed in Fourier space. The code is able to use semilocal and non-local kinetic energy functionals (KEF) as well as neural network based KEFs thus facilitating testing and development of emerging machine-learned KEFs. For semi-local and machine-learned KEFs the kinetic energy potentials are evaluated with real-space differentiation of the components, which are partial derivatives of the KE with respect to the electron density, its gradient and Laplacian. Program summaryProgram title: CONUNDrum.CPC Library link to program files:http://dx.doi.org/10.17632/phnz2gg8mz.1Licensing provision: GNU GPL v3Programming language: C++External routines: Fastest Fourier Transform in the West (FFTW) library (http://www.fftw.org/)Nature of problem: Calculation of the electronic and structural properties of molecules and extended systems in the framework of the orbital-free density functional theory. Evaluation of the bulk parameters of solid compounds.Solution method: High-order central finite-difference method and fast Fourier transform are used for calculation of different total energy components. Density optimization is performed with the steepest descent or the Polak–Ribière variant of the non-linear conjugate-gradient method with a line search procedure based on the Armijo condition. A numerical approach is used for structural optimization — the total energies with respect to small variations in lattice geometries are computed directly, with subsequent evaluation of the force components via a high-order central-finite difference method. The same numerical procedure is used for evaluation of bulk properties.Restrictions: Local pseudopotentials.

Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response.

We investigate the suitability of subsystem time-dependent density-functional theory (sTDDFT) for describing chiroptical properties with a focus on optical rotation parameters. Our starting point is a new implementation of the recently proposed projection-based, coupled frozen-density embedding (FDEc) framework. We adapt the generalized, non-Hermitian formulation of TDDFT and derive corresponding expressions for regular and damped response properties from subsystem TDDFT. We verify that our implementation of this "exact" formulation allows to reproduce supermolecular results of electronic circular dichroism (ECD) spectra, of optical rotatory dispersion, and of polarizabilities. We present a systematic test of the main approximations typically introduced in practical frozen-density embedding (FDE) calculations of response properties: (i) the use of approximate nonadditive kinetic-energy (NAKE) functionals, which can be avoided through projection techniques, (ii) the use of monomer (subsystem) basis sets rather than supersystem basis sets, and (iii) the neglect of intersubsystem response coupling within the so-called uncoupled FDE (or FDEu) approximation. While approximation (i) is known to generally lead to large errors for covalently bound subsystems, we present cases in which either the basis set or the coupling step are similarly or even (much) more important. In particular, we explicitly demonstrate by comparison to a fully coupled calculation that missing intersubsystem response couplings are responsible for the failure of FDE reported in a previous study [ J. Chem. Theory Comput. 2015, 11, 5305-5315]. We show that good agreement with reference results can be obtained in this case even with standard NAKE approximations for the FDE potentials and efficient monomer basis sets, making calculations for larger systems well accessible.

Analysis of environment response effects on excitation energies within subsystem‐based time‐dependent density‐functional theory

AbstractWe analyze the ability of subsystem time‐dependent density‐functional theory (sTDDFT) to describe environmental response effects. To this end, we utilize the recently proposed “exact” version of sTDDFT relying on projection‐based embedding (PbE), which so far was applied only for the special case of two subsystems. We confirm that PbE‐sTDDFT in combination with supersystem bases yields results equivalent to those of supermolecular TDDFT calculations for systems solvated by many solvent molecules, using the previously studied system of methylene‐cyclopropene⋯(H2O)17 as an example. By means of this exact reference embedding framework, we are able to disentangle solvent effects introduced in terms of the embedding potential from those caused by solvent response couplings, both for the PbE variant and for sTDDFT with approximate non‐additive kinetic energy functionals. Furthermore, we show that the use of a monomer basis introduces significant errors for the environmental response contribution. Employing a virtual‐orbital localization strategy on top of PbE‐sTDDFT, we can also directly assess the impact of inter‐subsystem charge‐transfer excitations on the entire solvent effect, which turn out to play a significant role for the environmental response. Finally, we analyze the response effects introduced by the individual solvent molecules and their interdependence, and show that a simple, pair‐wise additive correction for solvent response yields excellent results in the present example.

Measurement of 12C Fragmentation Cross Sections on C, O, and H in the Energy Range of Interest for Particle Therapy Applications

In a carbon ion treatment the nuclear fragmentation of both target and beam projectiles impacts on the dose released on the tumor and on the surrounding healthy tissues. Carbon ion fragmentation occurring inside the patient body has to be studied in order to take into account this contribution. These data are also important for the development of the range monitoring techniques with charged particles. The production of charged fragments generated by carbon ion beams of 115–353 MeV/u kinetic energy impinging on carbon, oxygen, and hydrogen targets has been measured at the CNAO particle therapy center (Pavia, Italy). The use of thin targets of graphite (C), PMMA (C2O5H8) and polyvinyl-toluene [plastic scintillator (PS), ${\text{C}}_{b}{\text{H}}_{a}$ ] allowed to measure fragments production cross sections, exploiting a time-of-flight (ToF) technique. PS detectors have been used to perform the ToF measurements, while LYSO crystals have been used for the deposited energy measurement and to perform particle identification. Cross sections have been measured at 90° and 60° with respect to the beam direction. The measured proton, deuteron, and triton differential production cross sections on C, O, and H, obtained exploiting the target subtraction strategy, are presented here as a function of the fragment kinetic energy.

Investigation of the Protective Capacities of Precipitation-Hardening Stainless Steels in terms of Charged and un-Charged Particle Radiation

In this study, it has been focused on the investigation of particle-shielding performances of precipitation-hardening stainless steels (PH-SSs). In line with this focus, the stopping powers and ranges values of four different PH-SSs (15−5PH, 15−7PH, 17−4PH and 17−7PH) for energetic charged particles (proton, electron and alpha particles) were carried out in the kinetic energy range of 0.01-20 MeV. In addition, the fast neutron removal cross-section values of PH-SSs examined for neutrons were calculated at 4.5 MeV. In order to achieve a remarkable conclusion about the particle-absorbing capacities of the PH-SSs investigated, all calculations were also performed for some concretes (steel-magnetite, steel-scrap and ordinary concretes) used as shielding materials in nuclear applications. The results obtained were comparatively presented as a function of kinetic energy of particles. In addition, the results obtained were evaluated in terms of both types of particle and phase structures of materials examined. According to the results obtained, it was observed that the all investigated parameters are independent of phase structures of PH-SSs, that the all calculated parameters for PH-SSs examined are very close to each other, and that the particle-shielding performances of PH-SSs under examination are better than comparison concretes. As a result of the data obtained from this study, it was observed that PH-SSs can be used as an alternative material in areas where particle radiation safety is required because of their superior characteristic and shielding properties.

Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional

For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free energy. This is achieved by systematic finite-temperature extension of our recent LKT ground state non-interacting kinetic energy GGA functional (Phys. Rev. B \textbf{98}, 041111(R) (2018)). We test the performance of the new functional first via static lattice calculations on crystalline aluminum and silicon. Then we compare deuterium equation of state results against both path-integral Monte Carlo and conventional (orbital-dependent) Kohn-Sham results. The new functional, denoted LKTF, outperforms the previous best semi-local free energy functional, VT84F (Phys.\ Rev.\ B \textbf{88}, 161108(R) (2013)), and provides modestly faster simulations. We also discuss subtleties of identification of kinetic and entropic contributions to non-interacting free-energy functionals obtained by extension from ground state orbital-free kinetic energy functionals.

Angular distribution of photoelectron momentum in above-threshold ionization by circularly polarized laser pulses

The above-threshold ionization (ATI) of argon atoms in intense circularly polarized laser fields has been investigated by numerically solving the three-dimensional time-dependent Schr\odinger equation and the classical Newton-Lorentz equation. There are obvious angular shifts of the photoelectron momentum distribution corresponding to the peaks in the ATI spectrum. They have little dependence on the external field and are mainly determined by the final kinetic energy. It is found that the angular shift is monotonically increasing as a function of the photoelectron final kinetic energy. Based on the classical simulations, the initial kinetic energy of electrons can be obtained by separating the contribution of the external field and Coulomb potential from the final kinetic energy. We conclude that the stronger the laser field, the bigger the initial velocity of electrons for a definite final kinetic energy. Then, based on the final kinetic energy and the laser parameters, the initial velocity can be evaluated.

Discharge characteristics and structure of flow in labyrinth weirs with a downstream pool

A new design of a labyrinth weir is introduced in this study by adding a square pool to the vertex of a one-cycle triangular labyrinth weir with a sidewall angle of 45°. The addition of the square pool increased weir length without causing an excessive nappe interaction, and as a result, reduced the head water over the weir with the same discharge. Laboratory experiments were carried out to investigate the hydraulic performance of the new design with a potential application in pool-weir fishways. Mean and turbulence characteristics of flow for different weir geometries and in both free and submerged flow regimes were measured to be used for prediction of fish behaviour in the upstream of the proposed weir models. Discharge coefficients based on channel width and weir length were calculated. It was found that the new design can significantly increase the capacity of triangular labyrinth weirs and provide financial advantages in construction over triangular labyrinth weirs without pools in low discharges. In submerged flow conditions, the proposed model performed better than sharp-crested linear weirs in low discharges. Contour plots of the three-dimensional velocity components showed a region of strong mean flow around the neck of the new weir model. Turbulent characteristics such as turbulent kinetic energy, power spectra, exuberance ratio, and joint probability distribution functions of velocity fluctuations were extracted from instantaneous three dimensional velocities for different weir depths and flow regimes. Two vertical planes were identified based on the highest turbulent mixing in free and submerged flow regimes. The depths contributing the most to turbulent mixing were identified; active depths decreased as the flow regime changed from free to submerge flow regime.

Ring-puckering potential energy functions for cyclobutane and related molecules based on refined kinetic energy expansions and theoretical calculations

With the aid of ab initio calculations, the one-dimensional representations of the ring-puckering vibrations of several four-membered ring molecules have been refined. These one-dimensional models include contributions from MH2 (M = C, Si, Ge) rocking motions and utilize the computed parameter ω which reflects the relative amounts of ring angle bendings. This model leads to much more accurate determinations of the coordinate dependent kinetic energy expressions g44(x) which in turn allow much more accurate calculations of the ring-puckering potential energy functions (PEFs) based on experimental data. The resulting experimental PEFs agree remarkably well with the theoretical functions determined from ab initio calculations. For each molecule spectroscopic data were fit very well utilizing the refined kinetic energy functions and two term PEFs. They were fit even better using three term PEFs including x6 terms. The PEFs, barrier heights, and energy minima are presented for each of these molecules and their isotopic species.

Adjoint Sensitivity Analysis of High-Impact Extratropical Cyclones

Abstract The initial state sensitivity of high-impact extratropical cyclones over the North Atlantic and United Kingdom is investigated using an adjoint modeling system that includes moist processes. The adjoint analysis indicates that the 48-h forecast of precipitation and high winds associated with the extratropical cyclone “Desmond” was highly sensitive to mesoscale regions of moisture at the initial time. Mesoscale moisture and potential vorticity structures along the poleward edge of an atmospheric river at the initialization time had a large impact on the development of Desmond as demonstrated with precipitation, kinetic energy, and potential vorticity response functions. Adjoint-based optimal perturbations introduced into the initial state exhibit rapidly growing amplitudes through moist energetic processes over the 48-h forecast. The sensitivity manifests as an upshear-tilted structure positioned along the cold and warm fronts. Perturbations introduced into the nonlinear and tangent linear models quickly expand vertically and interact with potential vorticity anomalies in the mid- and upper levels. Analysis of adjoint sensitivity results for the winter 2013/14 show that the moisture sensitivity magnitude at the initial time is well correlated with the kinetic energy error at the 36-h forecast time, which supports the physical significance and importance of the mesoscale regions of high moisture sensitivities.

Prompt neutron multiplicity distributions inferred from γ -ray and fission fragment energy measurements

We propose a novel method to extract the prompt neutron multiplicity distribution, $P(\nu)$, in fission reactions based on correlations between prompt neutrons, $\gamma$ rays, and fragment kinetic energy arising from energy conservation. In this approach, only event-by-event measurements of the total $\gamma$-ray energy released as a function of the total kinetic energy (TKE) of the fission fragments are performed, and no neutron detection is required. Using the $\texttt{CGMF}$ fission event generator, we illustrate the method and explore the accuracy of extracting the neutron multiplicity distribution when taking into account the energy resolution and calibration of the energy measurements. We find that a TKE resolution of under 2 MeV produces reasonably accurate results, independent of typical $\gamma$-ray energy measurement resolution.

The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development

The Laplacian of the electronic density diverges at the nuclear cusp, which complicates the development of Laplacian-level meta-GGA (LLMGGA) kinetic energy functionals for all-electron calculations. Here, we investigate some Laplacian renormalization methods, which avoid this divergence. We developed two different LLMGGA functionals, which improve the kinetic energy or the kinetic potential. We test these KE functionals in the context of Frozen-Density-Embedding (FDE), for a large palette of non-covalently interacting molecular systems. These functionals improve over the present state-of-the-art LLMGGA functionals for the FDE calculations.

Polarizable Frozen Density Embedding with External Orthogonalization.

We report a polarizable subsystem density functional theory to describe electronic properties of molecules embedded on a metal cluster. Interaction between the molecule and metal cluster is described using frozen density embedding (FDE). Substituting the nonadditive kinetic potential (NAKP) by approximate functionals is circumvented by enforcing external orthogonality (EO) through a projection operator. The computationally expensive freeze/thaw (FT) cycles are bypassed by including a polarization term in the embedding operator. Furthermore, the combination of polarization and EO permits supermolecular basis set calculations, which was not possible for strongly interacting systems with existing kinetic energy functionals. To test the method, we described the ground state density of pyridine, water, and benzene on a silver cluster. Performing FT on top of EO results in exact density embedding for this category of systems and is thus used for benchmarking the method. We find that the density is reproduced to within 0.15e, and the dipole and quadrupole moments are within 18% of the reference points for subsystem separations ranging from bonding to noninteracting distances. Additionally, our formalism allows the flexibility of incorporating different density functionals to the molecular and the metallic subsystems reducing the overall computational cost.

Oceanographic habitat suitability is positively correlated with the body condition of a coastal‐pelagic fish

AbstractSpecies distribution models are commonly used to determine a species’ probability of occurrence but have not been used to examine the effect of environmental habitat suitability on fish condition, which is considered to be an integrated measure of physiological status. Here, we test for a relationship between oceanographic habitat suitability and the body condition of kingfish (Seriola lalandi) from eastern Australia. We (a) test whether individuals sampled from areas of high‐quality habitat were in better condition than individuals sampled from areas of low‐quality habitat, and (b) assess whether the condition of kingfish responded to oceanographic habitat suitability predicted at varying time‐before‐capture periods. Kingfish habitat was modelled as a function of sea surface temperature, sea‐level anomaly and eddy kinetic energy in a generalized additive modelling framework. Model predictions were made over one‐ to six‐week time‐before‐capture periods and compared to field‐derived kingfish condition data measured using bioelectrical impedance analysis. Oceanographic habitat suitability was significantly correlated with kingfish condition at time‐before‐capture periods ranging from one to four weeks and became increasingly correlated at shorter lead‐times. Our results highlight that (a) fish condition can respond sensitively to environmental variability and this response can be detected using oceanographic habitat suitability models, and (b) climate change may drive extensions in species range limits through spatial shifts in oceanographic habitat quality that allow individuals to persist beyond historical range boundaries without their body condition being compromised.

Dynamic balancing of drive mechanism of roller forming installation with energy balanced drive

In order to increase reliability and durability dynamic balancing of drive mechanism of roller forming installation with energy balanced drive is considered. When simulating the process of balancing the drive mechanism, two tasks of dynamic balancing are solved: balancing of inertia forces applied in cents of masses of movable links, and balancing of torque moment brought to the axis of rotation of the drive shaft resulting from the action of inertia forces. At the same time all kinematic characteristics of forming trolleys of the installation are defined, functions of kinetic energy of each element and the whole system, forces of inertia of each element of the installation and total force of inertia, total moment from action of inertia forces are recorded. On the basis of Lagrange equations of the second kind, the equation of the motion of the installation is compiled and the generalized force and driving moment on the shaft of the drive motor are determined. Unbalance of drive mechanism is estimated by maximum and standard values of total inertia force and torque total moment from action of inertia forces, dimensionless coefficients expressing a ratio of the standard values of the total inertia force and inertia forces reduced to the center of mass of the apparatus; acting on each trolley, and ratio of standard values of moment from action of inertia forces of the whole mechanism and components of moment from action of inertia forces of individual elements. It has been found that in an energetically balanced drive unit, the best balancing of the inertia forces applied in the centers of mass of the links and the torque brought to the rotation axis of the drive shaft resulting from the action of the inertia forces is observed at the value of the displacement angle of the cranks 120 0 . The received results can be used further for the specification and improvement existing engineering by method of calculation of driving mechanisms of cars of roller formation both at design/designing stages and in the modes of real operation.