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At least 559 records · Page 31

Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors

Form factors based on aspherical models of atomic electron density have brought great improvement in the accuracies of hydrogen atom parameters derived from X-ray crystal structure refinement. Today, two main groups of such models are available, the banks of transferable atomic densities parametrized using the Hansen–Coppens multipole model which allows for rapid evaluation of atomic form factors and Hirshfeld atom refinement (HAR)-related methods which are usually more accurate but also slower. In this work, a model that combines the ideas utilized in the two approaches is tested. It uses atomic electron densities based on Hirshfeld partitions of electron densities, which are precalculated and stored in a databank. This model was also applied during the refinement of the structures of five small molecules. A comparison of the resulting hydrogen atom parameters with those derived from neutron diffraction data indicates that they are more accurate than those obtained with the Hansen–Coppens based databank, and only slightly less accurate than those obtained with a version of HAR that neglects the crystal environment. The advantage of using HAR becomes more noticeable when the effects of the environment are included. To speed up calculations, atomic densities were represented by multipole expansion with spherical harmonics up to l = 7, which used numerical radial functions (a different approach to that applied in the Hansen–Coppens model). Calculations of atomic form factors for the small protein crambin (at 0.73 Å resolution) took only 68 s using 12 CPU cores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydrodynamic Instability in an Extended Landau/Levich Model of Liquid-Propellant Combustion at Normal and Reduced Gravity

The classical Landau/Levich models of liquid-propellant combustion, despite their relative simplicity, serve as seminal examples that correctly describe the onset of hydrodynamic instability in reactive systems. Recently, these two separate models have been combined and extended to account for a dynamic dependence, absent in the original formulations, of the local burning rate on the local pressure and temperature fields. The resulting model admits an extremely rich variety of both hydrodynamic and reactive/diffusive instabilities that can be analyzed either numerically or analytically in various limiting parameter regimes. In the present work, a formal asymptotic analysis, based on the realistic smallness of the gas-to-liquid density ratio, is developed to investigate the combined effects of gravity and other parameters on the hydrodynamic instability of the propagating liquid/gas interface. In particular, an analytical expression is derived for the neutral stability boundary A(p)(k), where A(p) is the pressure sensitivity of the burning rate and k is the wavenumber of the disturbance. The results demonstrate explicitly the stabilizing effect of gravity on long-wave disturbances, the stabilizing effect of viscosity (both liquid and gas) and surface tension on short-wave perturbations, and the instability associated with intermediate wavenumbers for negative values of A(p). In the limiting case of weak gravity, it is shown that hydrodynamic instability in liquid-propellant combustion is a long-wave instability phenomenon, whereas at normal gravity, this instability is first manifested through O(1) wavenumber disturbances. it is also demonstrated that, in general, surface tension and the viscosity of both the liquid and gas phases each produce comparable stabilizing effects in the long-wavenumber regime, thereby providing important modifications to previous analyses in which one or more of these effects were neglected.

Margolis, S. B.↗

Hydrodynamic Instability in an Extended Landau/Levich Model of Liquid-Propellant Combustion at Normal and Reduced Gravity

The classical Landau/Levich models of liquid-propellant combustion, despite their relative simplicity, serve as seminal examples that correctly describe the onset of hydrodynamic instability in reactive systems. Recently, these two separate models have been combined and extended to account for a dynamic dependence, absent in the original formulations, of the local burning rate on the local pressure and temperature fields. The resulting model admits an extremely rich variety of both hydrodynamic and reactive/diffusive instabilities that can be analyzed either numerically or analytically in various limiting parameter regimes. In the present work, a formal asymptotic analysis, based on the realistic smallness of the gas-to-liquid density ratio, is developed to investigate the combined effects of gravity and other parameters on the hydrodynamic instability of the propagating liquid/gas interface. In particular, an analytical expression is derived for the neutral stability boundary A(sub p)(k), where A(sub p) is the pressure sensitivity of the burning rate and k is the wavenumber of the disturbance. The results demonstrate explicitly the stabilizing effect of gravity on long-wave disturbances, the stabilizing effect of viscosity (both liquid and gas) and surface tension on short-wave perturbations, and the instability associated with intermediate wavenumbers for critical negative values of A(sub p). In the limiting case of weak gravity, it is shown that hydrodynamic instability in liquid-propellant combustion is a long-wave instability phenomenon, whereas at normal gravity, this instability is first manifested through O(1) wavenumber disturbances. It is also demonstrated that, in general, surface tension and the viscosity of both the liquid and gas phases each produce comparable stabilizing effects in the large-wavenumber regime, thereby providing important modifications to previous analyses in which one or more of these effects were neglected.

Margolis, Stephen B.↗

Low-freqency instabilities and the resulting velocity distributions of pickup ions at comet Halley

The interaction between the solar wind and newborn cometary ions is studied using a new analytical theory as well as one- and two-dimensional hybrid simulations. Using the observed parameters upstream of the comet Halley, a detailed study of wave excitation and the resulting particle distributions is presentd. Linear theory as well as simulations show that a variety of modes such as the fast magnetosonic mode, high frequency whistlers and obliquely propagating Alfven ion cyclotron waves can be excited. However, parallel propagating waves are found to be dominant in the wave spectrum and to control the scattering of the pickup ions. Several features of the observed distributions of pickup protons are explained. In particular, it is shown that the observed asymmetric pitch distribution for the pickup protons is due to the small saturation amplitude of the waves for the given parameters. Water group associated waves can lead to energy diffusion and further pitch angle scattering of protons. This effect is most likely to be important in the vicinity of the bow shock of comet Halley where the density of water group ions becomes comparable to that of protons. It is shown that the observed increase in the radius of the proton velocity shell just outside the bow shock can be due to water group waves. The nearby isotropic proton pitch angle distribution observed by Neugebauer et al. (1989) just outside the bow shock may, however, be related to the presence of a rotational discontinuity which has been identified in the magnetic field data. Just outside the bow shock, simulations show that parallel propagating water group waves can steepen with attached whistler wave packets. The steepening process at parallel propagation is a transient effect, in an important contrast to the case of steepening at oblique angles. The smaller beam densitites at comet Halley appears to be the main reason not only why waves at comet Halley have smaller amplitudes but also why oblique, steepening magnetosonic waves have not been detected at comet Halley, whereas they have been seen at comet Giacobini-Zinner. Halley, whereas they have been seen at comet Giacobini-Zinner.

Karimabadi, H.↗

Modeling the X-Ray Process, and X-Ray Flaw Size Parameter for POD Studies

Nondestructive evaluation (NDE) method reliability can be determined by a statistical flaw detection study called probability of detection (POD) study. In many instances the NDE flaw detectability is given as a flaw size such as crack length. The flaw is either a crack or behaving like a crack in terms of affecting the structural integrity of the material. An alternate approach is to use a more complex flaw size parameter. The X-ray flaw size parameter, given here, takes into account many setup and geometric factors. The flaw size parameter relates to X-ray image contrast and is intended to have a monotonic correlation with the POD. Some factors such as set-up parameters including X-ray energy, exposure, detector sensitivity, and material type that are not accounted for in the flaw size parameter may be accounted for in the technique calibration and controlled to meet certain quality requirements. The proposed flaw size parameter and the computer application described here give an alternate approach to conduct the POD studies. Results of the POD study can be applied to reliably detect small flaws through better assessment of effect of interaction between various geometric parameters on the flaw detectability. Moreover, a contrast simulation algorithm for a simple part-source-detector geometry using calibration data is also provided for the POD estimation.

Khoshti, Ajay↗

Modeling the X-ray Process, and X-ray Flaw Size Parameter for POD Studies

Nondestructive evaluation (NDE) method reliability can be determined by a statistical flaw detection study called probability of detection (POD) study. In many instances, the NDE flaw detectability is given as a flaw size such as crack length. The flaw is either a crack or behaving like a crack in terms of affecting the structural integrity of the material. An alternate approach is to use a more complex flaw size parameter. The X-ray flaw size parameter, given here, takes into account many setup and geometric factors. The flaw size parameter relates to X-ray image contrast and is intended to have a monotonic correlation with the POD. Some factors such as set-up parameters, including X-ray energy, exposure, detector sensitivity, and material type that are not accounted for in the flaw size parameter may be accounted for in the technique calibration and controlled to meet certain quality requirements. The proposed flaw size parameter and the computer application described here give an alternate approach to conduct the POD studies. Results of the POD study can be applied to reliably detect small flaws through better assessment of effect of interaction between various geometric parameters on the flaw detectability. Moreover, a contrast simulation algorithm for a simple part-source-detector geometry using calibration data is also provided for the POD estimation.

Koshti, Ajay M.↗

Robotic vision/sensing for space applications

A review is presented of efforts currently in progress at the NASA/Johnson Space Center and Rice University, the accomplishments to date, and some of the anticipated future developments. Both systems and algorithms are discussed. The evolution of future vision/sensing is projected to included the fusion of multisensors ranging from microwave to optical with multimode capability to include position, attitude, recognition, and motion parameters. The algorithms for information extraction are expected to incorporate aspects of intelligence and knowledge for the interpolation and extrapolation of the needed data. The key features of the overall system design will be small size and weight, fast signal processing, robust algorithms, and accurate parameter determination. These aspects of vision/sensing are also discussed.

Krishen, Kumar↗

Review and meta-analysis of electron temperatures from high-intensity laser–solid interactions

The accelerated electron spectrum from high-intensity laser–solid interaction is often conveniently described using a Boltzmann distribution, whose temperature is known within the field as the hot-electron temperature. The importance of the electron temperature is highlighted by the sheer number of experimental and simulation studies on the subject over the past three decades. Recently, multi-kJ, multi-ps pulses have yielded electron spectra with temperatures far beyond the expected ponderomotive result. Expressions that predict the electron temperature considering laser parameters beyond intensity and wavelength have been developed, albeit using small datasets. In this review, we present what is, to the best of our knowledge, the largest dataset of electron temperatures gathered from experimental measurements and particle-in-cell simulations. This dataset allows us to compare existing analytical and empirical hot-electron temperature scaling models over a wide parameter range. We also develop new scaling models that incorporate the laser pulse duration of the laser and the plasma scale length. Three models that include pulse-duration and scale length dependence are especially successful at predicting both simulated and experimental data. The dataset will soon be made publicly available to encourage further investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Synthesis of parameters of a machine set, according to amplitudes of vibration, in the case of coaxial misalignment of shafts

Dynamic synthesis of the coupling parameters permits the building of coaxially aligned connected machines with very small disturbing forces. Considered is the case of two machines connected by a flexible coupling; one machine is installed on shock absorbers with four degrees of freedom. A movement leveling synthesis considers the coaxial nonalignment parameters for the shaft arrangement and determines the optimum coupling rigidity at which the vibration amplitude is at a minimum.

Rondomanskas, M. S.↗

Long-Lived In-Situ Solar System Explorer (LLISSE)

This presentation provides an update on development of the Long-Lived In-situ Solar System Explorer (LLISSE). LLISSE is a small probe being developed to provide long-term measurements of simple but important scientific parameters from the surface of Venus. High level summary of recent activities and progress is provided. LLISSE is a small and completely independent probe for Venus surface applications

Venus↗

The rotation of small asteroids

The Binzel and Mulholland (1983) sample of photoelectrically determined rotational parameters for 17 main belt asteroids with diameters less than 30 km are compared with previous observations of asteroids of that size range. Rigorous statistical tests are applied to investigate bias effects and quantify results on asteroid rotation. The samples are described and compared for rotational frequency, rotational amplitude, frequency distribution, and diameter and frequency dependence. It is concluded that the observed rotational frequency distribution can be acceptably fit by two Maxwellian distributions, which is consistent with the hypothesis that there are separate populations of slow and fast rotating asteroids. The frequency distributions of main belt asteroids less than 15 km in diameter and earth and Mars crossers do not differ significantly, but the larger mean lightcurve amplitude of these crossers is statistically significant. No significant diameter dependence on rotational frequency is found among the sample asteroids.

Binzel, R. P.↗

Computation of flow regimes in parameter space for the AGCE

This report describes the results of a small study program in support of the design studies for NASA's proposed Atmospheric General Circulation Experiment (AGCE). The proposed experiment will model the atmosphere using a hemispherical layer of a dielectric fluid such as silicone oil, heated at the equator, and with a large radial AC electric field producing a temperature-dependent radial body force similar to radial gravity. The effect of terrestrial gravity on the experiment can be eliminated by doing the experiment in space flight. The author developed a series of three computer models to support these design studies. The first two calculate axisymmetric solutions and their stability to small non-axisymmetric perturbations. The third computes three-dimensional solutions. These codes allow the option of solving problems in a cylindrical geometry as well as a rather generally defined spherical layer.

Roberts, G. O.↗

On the sensitivity of the N-body problem to small changes in initial conditions. III

The effects of increasing the softening parameter, epsilon, in the two body-forces are investigated in order to ascertain the relative importance for this instability of close encounters and the bulk mean field. Consideration is given to both the mean e-folding times for individual particle perturbations and the e-folding times for the total 3N-dimensional configuration space perturbation, which continues to grow exponentially until the typical perturbation of an individual particle becomes comparable to the size of the system. Close encounters and the bulk mean field are both important and apparently reinforce each other: the relatively smooth, systematic tidal force associated with the mean field tends to amplify divergences associated with 'kicks' induced by shorter range effects, which remain important even for large N.

Kandrup, Henry E.↗

Dispersion Loss Counteracts Embedding Condensation and Improves Generalization in Small Language Models

Large language models (LLMs) achieve remarkable performance through ever-increasing parameter counts, but scaling incurs steep computational costs. To better understand LLM scaling, we study representational differences between LLMs and their smaller counterparts, with the goal of replicating the representational qualities of larger models in smaller models. We observe a geometric phenomenon which we term embedding condensation, where token embeddings collapse into a narrow cone-like subspace in some language models. Through systematic analyses across multiple Transformer families, we show that small models such as GPT2 and Qwen3-0.6B exhibit severe condensation, whereas larger models such as GPT2-x1 and Qwen3-32B are more resistant to this phenomenon. Additional observations show that embedding condensation is not reliably mitigated by knowledge distillation from larger models. To fight against it, we formulate a dispersion loss that explicitly encourages embedding dispersion during training. Experiments demonstrate that it mitigates condensation, recovers dispersion patterns seen in larger models, and yields performance gains across 10 benchmarks. We believe this work offers a principled path toward improving smaller Transformers without additional parameters.

Xiao, Xi [ORNL] (ORCID:0009000009316982)↗

Gesture-controlled interfaces for self-service machines and other applications

A gesture recognition interface for use in controlling self-service machines and other devices is disclosed. A gesture is defined as motions and kinematic poses generated by humans, animals, or machines. Specific body features are tracked, and static and motion gestures are interpreted. Motion gestures are defined as a family of parametrically delimited oscillatory motions, modeled as a linear-in-parameters dynamic system with added geometric constraints to allow for real-time recognition using a small amount of memory and processing time. A linear least squares method is preferably used to determine the parameters which represent each gesture. Feature position measure is used in conjunction with a bank of predictor bins seeded with the gesture parameters, and the system determines which bin best fits the observed motion. Recognizing static pose gestures is preferably performed by localizing the body/object from the rest of the image, describing that object, and identifying that description. The disclosure details methods for gesture recognition, as well as the overall architecture for using gesture recognition to control of devices, including self-service machines.

Cohen, Charles J.↗

Numerical Studies of Hall Thruster Acceleration Region Electron Transport

Azimuthal direction 1-D and azimuthal and axial direction 2-D Particle in Cell (PIC) simulations of the Hall thruster acceleration and near-plume regions are presented. The axial extent of the 2-D computational domain is based on the ExB drift parameter, 𝑫𝑬𝒙𝑩, the number of times around the channel an electron ExB drifts before being scattered. With only high energy main beam ions, the simulations produced a broad potential profile in the acceleration region. The addition of a small amount of ionization in the acceleration domain at a rate consistent with Hall thruster parameters causes the potential profile to develop two distinct regions. In the upstream portion of the computational domain, the potential profile is very steep, typical of Hall thruster acceleration regions. In the downstream portion, the potential profile is almost flat, like potentials in Hall thruster near plume regions. This bifurcation happens naturally; there is no other change in code parameters between the two results. Without the addition of a small amount of ionization in the acceleration region, the axial electron transport is very low. With ionization, the calculated ratio of electron current to ion current is the same order of those measured in Hall thrusters. This suggests that in regions with lower energy electrons and ions, plasma waves are effective in allowing crossfield transport, and axial electric fields are small. In the acceleration region, the plasma waves are less effective at scattering the energetic electrons, and high axial electric fields are needed to produce the observed cross-field electron transport.

Ortega, Alejandro Lopez↗

The distribution of flare parameters and implications for coronal heating

Assuming that solar hard X-ray flares are caused by bremsstrahlung from a distribution of accelerated electrons impinging on a thick target, we determine the relationship between the total flare energy released in the corona and observable flare parameters. It is shown that for the more numerous smaller flares to be energetically more important than larger ones, there must be an anticorrelation between observed flux and one or more of the photon spectral index, the total flare duration, the ratio of the total energy that goes into heating the corona to the energy that goes into acceleration of electrons, and the reciprocal of the low-energy cutoff of the accelerated electron spectrum. Using a new statistical test which properly takes account of data truncation due to observational selection effects, we find that neither spectral index nor duration show an anticorrelation with flux in ISEE 3/ICE hard X-ray data. Using a nonparametric method, we obtain single distributions of peak flux, spectral index, duration, and fluence, corrected for selection biases. The functional forms of these distributions do not support coronal heating by numerous small flares without very specific behavior by yet unobserved parameters.

Lee, Theodore T.↗