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At least 253 records · Page 14

Organic matter on the early surface of Mars: An assessment of the contribution by interplanetary dust

Calculations by Anders and Chyba et al. have recently revived interest in the suggestion that organic compounds important to the development of life were delivered to the primitive surface of the Earth by comets, asteroids or the interplanetary dust derived from these two sources. Anders has shown that the major post-accretion contribution of extraterrestrial organic matter to the surface of the Earth is from interplanetary dust. Since Mars is a much more favorable site for the gentle deceleration of interplanetary dust particles than is Earth, model calculations show that biologically important organic compounds are likely to have been delivered to the early surface of Mars by the interplanetary dust in an order-of-magnitude higher surface density than onto the early Earth. Using the method described by Flynn and McKay, the size frequency distribution, and the atmospheric entry velocity distribution of IDP's at Mars were calculated. The entry velocity distribution, coupled with the atmospheric entry heating model developed by Whipple and extended by Fraundorf was used to calculate the fraction of the particles in each mass decade which survives atmospheric entry without melting (i.e., those not heated above 1600K). The incident mass and surviving mass in each mass decade are shown for both Earth and Mars.

Flynn, G. J.↗

Postbuckling response of long thick plates loaded in compression including higher order transverse shearing effects

Buckling and postbuckling results are presented for compression-loaded simply-supported aluminum plates and composite plates with a symmetric lay-up of thin + or - 45 deg plies composed of many layers. Buckling results for aluminum plates of finite length are given for various length-to-width ratios. Asymptotes to the curves based on buckling results give N(sub xcr) for plates of infinite length. Postbuckling results for plates with transverse shearing flexibility are compared to results from classical theory for various width-to-thickness ratios. Characteristic curves indicating the average longitudinal direct stress resultant as a function of the applied displacements are calculated based on four different theories: Classical von Karman theory using the Kirchoff assumptions, first-order shear deformation theory, higher-order shear deformation theory, and 3-D flexibility theory. Present results indicate that the 3-D flexibility theory gives the lowest buckling loads. The higher-order shear deformation theory has fewer unknowns than the 3-D flexibility theory but does not take into account through-the-thickness effects. The figures presented show that small differences occur in the average longitudinal direct stress resultants from the four theories that are functions of applied end-shortening displacement.

Stein, Manuel↗

Postbuckling response of long thick plates loaded in compression including higher order transverse shearing effects

This paper presents buckling and postbuckling results for compression-loaded simply-supported aluminum plates and composite plates with a symmetric lay-up of thin +/-45-deg plies composed of many layers. Buckling results for aluminum plates of finite length are given for various length-to-width ratios. Asymptotes to the curves based on the buckling results give N(XCr) for plates of infinite length. Postbuckling results for plates with transverse shearing flexibility are compared to results from classical theory for various width-to-thickness ratios. Characteristic curves indicating the average longitudinal direct stress resultant as a function of the applied displacements are calculated based on four different theories: classical von Karman theory using the Kirchhoff assumptions, first-order shear deformation theory, higher-order shear deformation theory, and three-dimensional flexibility theory. Present results indicate that the three-dimensional flexibility theory gives the lowest buckling loads. The higher-order shear deformation theory has fewer unknowns than the three-dimensional flexibility theory but does not take into account through-the-thickness effects. The figures presented show that small differences occur in the average longitudinal direct stress resultants from the four theories that are functions of applied end-shortening displacement.

Stein, Manuel↗

Anion photoelectron spectroscopy and chemical bonding of ThS 2 – and ThSO –

Anion photoelectron spectra of ThSO – and ThS 2 – were recorded using the third (355 nm) harmonic of an Nd-YAG laser; these provided the measured vertical detachment energies of each anion. The experiments are supported by extensive coupled cluster calculations on ThSO, ThSO – , ThS 2 , and ThS 2 – , as well as the oxygen congeners ThO 2 and ThO 2 – . The ab initio calculations, which included complete basis set extrapolations, spin–orbit effects using four-component coupled cluster, and higher-order correlation contributions through CCSDT(Q), yielded an adiabatic electron affinity for ThO 2 – that was within 0.02 eV of the previously determined experimental value. The singly occupied molecular orbital (SOMO) in all three anions corresponds primarily to the 7s orbital on Th. Successive substitution of S for each O in ThO 2 leads to larger electron affinities and smaller bond angles in the neutral molecules, but larger angles in the anions. As demonstrated by Franck–Condon simulations of the spectra using the CCSD(T) spectroscopic constants, substitution of O by S significantly complicates the resulting detachment spectra due to the lower vibrational frequencies in the sulfur species. Altogether the calculated vertical detachment energies are in very good agreement with the experiment. In addition to the adiabatic electron affinities of each species, atomization energies and heats of formation have also been determined via the FPD approach with expected uncertainties of 1–2 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the XH4 and XH2 molecules and the reaction energy XH4 yields XH2 + H2, X = Si, Ge, Sn, Pb

Relativistic corrections to a number of properties of the Group IV hydrides are calculated using the Dirac-Hartree-Fock method. The use of first-order perturbation theory is sufficient to obtain relativistic corrections for Ge, but the effects of spin-orbit interaction and other higher-order effects begin to show for Sn and become important for Pb. The energy of the reaction XH4 yields XH2 + H2 (X = Si, Ge, Sn, and Pb) is also calculated. The results are compared with relativistic effective core potential calculations, first-order perturbation theory calculations, and limited experimental data.

Dyall, Kenneth G.↗

Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine-learning interatomic potentials

Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure (δ-phase) during electrochemical cycling. Here, in this computational study, we use charge-informed molecular dynamics with a fine-tuned CHGNet foundation potential to investigate the phase transformation in LixMn 0.8 Ti 0.1 O 1.9 F 0.1 . Our results indicate that transition metal migration occurs and reorders to form the spinel-like ordering in an FCC anion framework. The transformed structure contains a higher concentration of nontransition metal (0-TM) face-sharing channels, which are known to improve Li transport kinetics. Analysis of the Mn valence distribution suggests that the appearance of tetrahedral Mn 2+ is a consequence of spinel-like ordering, rather than the trigger for cation migration as previously suggested. Calculated equilibrium intercalation voltage profiles demonstrate that the δ-phase, unlike the ordered spinel, exhibits solid-solution signatures at low voltage. A higher Li capacity is obtained than in the DRX phase. This study provides atomic insights into solid-state phase transformation and its relation to experimental electrochemistry, highlighting the potential of machine-learning interatomic potentials for understanding complex oxide materials.

Zhong, Peichen [University of California, Berkeley↗

On various treatments of potential equations at shocks

The potential equation that governs transonic inviscid flowfields is elliptic in subsonic regions and hyperbolic in supersonic regions. The transition from supersonic to subsonic flow may occur either continuously or across a surface of discontinuity known as a shock. Because of the changing type of governing equation and the presence of the surfaces of discontinuity, special treatments of the governing equations are needed at shocks to preserve mass conservation and to ensure satisfaction of the governing equation. In the so-called shock-capturing techniques, shocks are captured by smearing the discontinuity over several mesh cells in the computational domain. Most existing conservative schemes conserve mass flux throughout the flowfield, including shock boundaries; however, they also introduce zero-order errors in the approximation to the governing equation. It is shown that the zero-order errors, which do not diminish as the mesh spacing approaches zero, can cause discrepancies in the prediction of shock strength and location. These parameters are extremely sensitive features of transonic inviscid flowfield calculations. It is also shown that the zero-order errors can be avoided by developing higher-order schemes that properly model the governing equation at shocks.

Chen, L. T.↗

Comparison of measured and calculated mode redistribution associated with spinning mode transmission through circumferentially segmented lined ducts

An experiment was conducted to investigate mode redistribution in lined circular ducts with circumferential impedance nonuniformities. Mode insertion losses were measured for six-segment, two-segment, and uniform liners in a spinning mode synthesizer (SMS) in the quiet flow facility in the Langley Aircraft Noise Reduction Laboratory and correlated with predicted transmission losses. Both experiment and theory show that circumferentially segmented duct liners do scatter energy into circumferential modes of different orders. Good agreement measured and calculated attenuations was obtained for circumferential mode numbers paired with zero order radial mode numbers. For the higher order radials, the agreement was not as good.

Parrott, T. L.↗

Dynamo generation of magnetic field in the white dwarf GD 358

On the basis of Whole Earth Telescope observations of the g-mode oscillation spectrum of the white dwarf GD 358, Winget et al. find evidence for significant differential rotation and for a time-varying magnetic field concentrated in the surface layers of this star. Here we argue on theoretical grounds that this magnetic field is produced by an alpha omega dynamo operating in the lower part of a surface convection zone in GD 358. Our argument is based on numerical solutions of the nonlinear, local dynamo equations of Robinson & Durney, with specific parameters based on our detailed models of white-dwarf convective envelopes, and universal constants determined by a calibration with the the Sun's dynamo. The calculations suggest a dynamo cycle period of about 6 years for the fundamental mode, and periods as short as 1 year for the higher-order modes that are expected to dominate in view of the large dynamo number we estimate for GD 358. These dynamo periods are consistent with the changes in the magnetic field of GD 358 over the span of 1 month inferred by Winget et. al. from their observations. Our calculations also suggest a peak dynamo magnetic field strength at the base of the surface convection zone of about 1800 G, which is consistent with the field strength inferred from the observations.

Markiel, J. Andrew↗

Comparison of 2-D and 3-D models of grid erosion in an ion thruster

Numerical results of particle-in-cell/Monte Carlo calculations of accelerator grid erosion in an ion thruster are presented. Specifically, it is shown that a three-dimensional model is required to account for the experimentally observed pitting of the accelerator grid between grid apertures. Some comparisons with earlier two-dimensional, axisymmetric model are made, and it is shown that, for identical operating conditions of the thruster, the wear-through time in the three-dimensional model is about two to three times higher than that obtained previously with the two-dimensional model, namely on the order of 10,000 hours for sample calculation.

Peng, Xiaohang↗

A comparative study of plasma heating by ion acoustic and modified two-stream instabilities at subcritical quasi-perpendicular shocks

Plasma heating due to the ion acoustic instability and the modified two-stream instability is examined for quasi-perpendicular subcritical shocks. Electron and ion heating is investigated as a function of upstream electron to ion temperature ratio and plasma beta using second-order heating rates. A simple shock model is employed in which the cross-field electron-ion drift speed is adjusted until the total (adiabatic plus anomalous) heating matches that required by the Rankine-Hugoniot relations. Quantities such as the width of the shock and the maximum electric field fluctuations are also calculated, and the results are compared with the ISEE data set of subcritical bow shock crossings. The observed width of the shock, the amount of plasma heating, and the low-frequency electric field intensity are in reasonably good agreement with the calculations for the modified two-stream instability. On the other hand, the wave intensities at higher frequency are about 4 orders of magnitude smaller than those predicted for the ion acoustic instability at saturation, consistent with the fact that the measured shock widths imply cross-field drift speeds that are below threshold for this instability. It is therefore concluded that the dissipation at these shocks is most likely due to the lowest frequency, modified two-stream instability.

Winske, D.↗

Atomistic simulations to reveal HIP-bonding mechanisms of Al6061/Al6061

Molecular dynamics simulations were employed to understand the diffusion bonding process during hot isostatic pressing (HIP) of Al6061/Al6061 alloy. Simulations of the HIP process reveal atomistic phenomena that are difficult or unlikely to be observed experimentally and provide useful insights into the mechanism of diffusion and bonding. Here, the results reveal that at the start of the HIP process, a massive incursion of oxygen atoms occurs from the pre-existing γ-Al 2 O 3 to the 6061 region across the interphase interface. These oxygen atoms interact with the enriched Mg atom layer present at the existing γ-Al 2 O 3 and 6061 matrix to form a secondary complex Mg 2 Al 2 O 5 phase. Diffusion calculations also show that transport of atoms due to the applied pressure is 4–5 orders of magnitude higher than would occur in the absence of HIP conditions. The Mg 2 Al 2 O 5 phase also provides efficient pathways for the rapid transport of Mg atoms. Because of the higher diffusion coefficients observed for Mg within the phase, Mg atoms can move more swiftly compared to their diffusion within other phases such as γ-Al 2 O 3 . This accelerated mobility facilitates the rapid movement of Mg atoms across the interface, leading to changes in the local composition and the potential growth of the Mg 2 Al 2 O 5 phase.

36 MATERIALS SCIENCE↗

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Herein we present three schemes to go beyond the electric-dipole approximation in x-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light–matter interaction operator and the two others on a truncated interaction within the Coulomb gauge (velocity representation) and multipolar gauge (length representation). We generalize the derivation of the multipolar gauge to an arbitrary expansion point and show that the potentials corresponding to different expansion points are related by a gauge transformation, provided that the expansion is not truncated. This suggests that the observed gauge-origin dependence in the multipolar gauge is more than just a finite-basis set effect. The simplicity of the relativistic formalism enables arbitrary-order implementations of the truncated interactions, with and without rotational averaging, allowing us to test their convergence behavior numerically by comparison to the full formulation. We confirm the observation that the oscillator strength of the electric-dipole allowed ligand K -edge transition of TiCl 4 , when calculated to the second order in the wave vector, becomes negative but also show that inclusion of higher-order contributions allows convergence to the result obtained using the full light–matter interaction. However, at higher energies, the slow convergence of such expansions becomes dramatic and renders such approaches at best impractical. When going beyond the electric-dipole approximation, we therefore recommend the use of the full light–matter interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing New Bosons and Nuclear Structure with Ytterbium Isotope Shifts

In this Letter, we present mass-ratio measurements on highly charged Yb 42+ ions with a precision of 4 ×10 -12 and isotope-shift measurements on Yb + on the 2 S 1/2 → 2 D 5/2 and 2 S 1/2 → 2 F 7/2 transitions with a precision of 4 ×10 -9 for the isotopes 168,170,172,174,176 Yb. We present a new method that allows us to extract higher-order changes in the nuclear charge distribution along the Yb isotope chain, benchmarking ab initio nuclear structure calculations. Additionally, we perform a King plot analysis to set bounds on a fifth force in the keV/c 2 to MeV/c 2 range coupling to electrons and neutrons.

74 ATOMIC AND MOLECULAR PHYSICS↗

Steam-created grain boundaries for methane C–H activation in palladium catalysts

Defects may display high reactivity because the specific arrangement of atoms differs from crystalline surfaces. We demonstrate that high-temperature steam pretreatment of palladium catalysts provides a 12-fold increase in the mass-specific reaction rate for carbon-hydrogen (C–H) activation in methane oxidation compared with conventional pretreatments. Through a combination of experimental and theoretical methods, we demonstrate that an increase in the grain boundary density through crystal twinning is achieved during the steam pretreatment and oxidation and is responsible for the increased reactivity. The grain boundaries are highly stable during reaction and show specific rates at least two orders of magnitude higher than other sites on the palladium on alumina (Pd/Al 2 O 3 ) catalysts. Theoretical calculations show that strain introduced by the defective structure can enhance C–H bond activation. Introduction of grain boundaries through laser ablation led to further rate increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Study of QCD Radiation in VBF Higgs Production with Vincia and Pythia

We discuss and illustrate the properties of several parton-shower algorithms available in Pythia and Vincia, in the context of Higgs production via vector boson fusion (VBF). In particular, the distinctive colour topology of VBF processes allows to define observables sensitive to the coherent radiation pattern of additional jets. We study a set of such observables, using the Vincia sector-antenna shower as our main reference, and contrast it to Pythia's transverse-momentum-ordered DGLAP shower as well as Pythia's dipole-improved shower. We then investigate the robustness of these predictions as successive levels of higher-order perturbative matrix elements are incorporated, including next-to-leading-order matched and tree-level merged calculations, using Powheg Box and Sherpa respectively to generate the hard events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Higher-order skewness and excess coefficients of some probability distributions applicable to optical propagation phenomena

Expressions are derived for higher-order skewness and excess coefficients using central moments and cumulants up to 8th order. These coefficients are then calculated for three probability distributions: (1) Log-normal, (2) Rice-Nakagami, and (3) Gamma distributions. Curves are given to shown the variation of skewness with excess coefficients for these distributions. These curves are independent of the particular distribution parameters. This method is useful for studying fluctuating phenomena, which obey non-Gaussian statistics.

Majumdar, A. K.↗

Geomagnetic Field During a Reversal

It has frequently been suggested that only the geomagnetic dipole, rather than higher order poles, reverse during a geomagnetic field reversal. Under this assumption the geomagnetic field strength has been calculated for the surface of the Earth for various steps of the reversal process. Even without an eminent a reversal of the field, extrapolation of the present secular change (although problematic) shows that the field strength may become zero in some geographic areas within a few hundred years.

Heirtzler, J. R.↗