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At least 937 records · Page 52

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Interplay between copper redox and transfer and support acidity and topology in low temperature NH 3 -SCR

Low-temperature standard NH 3 -SCR over copper-exchanged zeolite catalysts occurs on NH 3 -solvated Cu-ion active sites in a quasi-homogeneous manner. As key kinetically relevant reaction steps, the reaction intermediate Cu II (NH 3 ) 4 ion hydrolyzes to Cu II (OH)(NH 3 ) 3 ion to gain redox activity. The Cu II (OH)(NH 3 ) 3 ion also transfers between neighboring zeolite cages to form highly reactive reaction intermediates. Via operando electron paramagnetic resonance spectroscopy and SCR kinetic measurements and density functional theory calculations, we demonstrate here that such kinetically relevant steps become energetically more difficult with lower support Brønsted acid strength and density. Consequently, Cu/LTA displays lower Cu atomic efficiency than Cu/CHA and Cu/AEI, which can also be rationalized by considering differences in their support topology. By carrying out hydrothermal aging to eliminate support Brønsted acid sites, both Cu II (NH 3 ) 4 ion hydrolysis and Cu II (OH)(NH 3 ) 3 ion migration are hindered, leading to a marked decrease in Cu atomic efficiency for all catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Density functional theory of water with the machine-learned DM21 functional

The delicate interplay between functional-driven and density-driven errors in density functional theory (DFT) has hindered traditional density functional approximations (DFAs) from providing an accurate description of water for over 30 years. Recently, the deep-learned DeepMind 21 (DM21) functional has been shown to overcome the limitations of traditional DFAs as it is free of delocalization error. To determine if DM21 can enable a molecular-level description of the physical properties of aqueous systems within Kohn–Sham DFT, we assess the accuracy of the DM21 functional for neutral, protonated, and deprotonated water clusters. Furthermore, we find that the ability of DM21 to accurately predict the energetics of aqueous clusters varies significantly with cluster size. Additionally, we introduce the many-body MB-DM21 potential derived from DM21 data within the many-body expansion of the energy and use it in simulations of liquid water as a function of temperature at ambient pressure. We find that size-dependent functional-driven errors identified in the analysis of the energetics of small clusters calculated with the DM21 functional result in the MB-DM21 potential systematically overestimating the hydrogen-bond strength and, consequently, predicting a more ice-like local structure of water at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Driving force and pathway in polyelectrolyte complex coacervation

There is notable discrepancy between experiments and coarse-grained model studies regarding the thermodynamic driving force in polyelectrolyte complex coacervation: experiments find the free energy change to be dominated by entropy, while simulations using coarse-grained models with implicit solvent usually report a large, even dominant energetic contribution in systems with weak to intermediate electrostatic strength. Here, using coarse-grained, implicit-solvent molecular dynamics simulation combined with thermodynamic analysis, we study the potential of mean force (PMF) in the two key stages on the coacervation pathway for symmetric polyelectrolyte mixtures: polycation–polyanion complexation and polyion pair–pair condensation. We show that the temperature dependence in the dielectric constant of water gives rise to a substantial entropic contribution in the electrostatic interaction. By accounting for this electrostatic entropy, which is due to solvent reorganization, we find that under common conditions (monovalent ions, room temperature) for aqueous systems, both stages are strongly entropy-driven with negligible or even unfavorable energetic contributions, consistent with experimental results. Furthermore, for weak to intermediate electrostatic strengths, this electrostatic entropy, rather than the counterion-release entropy, is the primary entropy contribution. From the calculated PMF, we find that the supernatant phase consists predominantly of polyion pairs with vanishingly small concentration of bare polyelectrolytes, and we provide an estimate of the spinodal of the supernatant phase. Finally, we show that prior to contact, two neutral polyion pairs weakly attract each other by mutually induced polarization, providing the initial driving force for the fusion of the pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A fully coupled thermal–microstructural–mechanical finite element process model for directed energy deposition additive manufacturing of Ti–6Al–4V

A fully coupled thermal–microstructural–mechanical finite element modelling framework is developed to investigate the distortion and residual stresses during directed energy deposition (DED) of multi-phase Ti–6Al–4V alloy. The Johnson–Cook constitutive model is used to predict the yield strength of each phase as a function of strain, strain rate and temperature where the flow stress is calculated by a linear mixing rule based on the volumetric phase fractions. A thin-walled rectangular sample is chosen as the reference geometry and the results are compared with experimentally measured in situ thermal history and distortion data, where a reasonable agreement is achieved. The proposed modelling framework with physics-based material constitutive model provides useful information for a better understanding of process–microstructure–property relations in additive manufacturing by DED.

Tunay, Merve↗

DOE OSTI2026

Backward-Angle Electroproduction of η′ Mesons off Protons at W = 2.13 GeV and Q 2 = 0.46 (GeV/ c ) 2

The electroproduction of $\eta ^{\prime }$ mesons from a $\mathrm{^{1}H}$ target at $W=\mathrm{2.13~GeV}$, $Q^{2} = 0.46~\left( \mathrm{GeV/}c\right)^{2}$, and $\cos \theta ^{\mathrm{CM}}_{\gamma ^{*}\eta ^{\prime }} \approx -1$ has been experimentally measured. The differential cross section of virtual photoproduction has been obtained as $4.4 \pm 0.8 ~\left( \mathrm{stat.} \right) \pm 0.4 ~\left( \mathrm{sys.} \right)~ \mathrm{nb/sr}$ in the One-Photon-Exchange Approximation. This value is one-sixth of that of real photoproduction at backward angles. A comparison with newly developed isobar model calculations not only shows the validity of the theoretical framewark employed, but also imposes new constraints on coupling strength between the $\eta ^{\prime }p$ final state and nucleon resonances.

Nuclear Physics↗

DOE OSTI2025

Geometry-driven modeling of electron localization in InAs/GaAs double quantum dots

The coupled electronic states in two-dimensional (2D) and three-dimensional (3D) double quantum dot (DQD) systems are investigated using a phenomenological model applied to InAs/GaAs heterostructures. The single-band k • p effective potential approach previously proposed by our group is employed to numerically calculate the energy spectrum and spatial localization of a single electron, serving as an indicator of the coupling strength within the binary system. For identical quantum dots (QDs) in a DQD, the electronic states exhibit ideal coherence. We systematically vary the DQD geometry and the strength of the confinement potential (via an applied electric field) to examine the effects of symmetry breaking and the sensitivity of electron localization in both identical and nearly identical DQDs. Our results show that coherence in DQDs is highly sensitive to these subtle variations. This sensitivity can be harnessed to detect changes in the surrounding environment, such as fluctuations in chemical or electrical properties that affect the DQD system.

electron localization↗

DOE OSTI2021

Microstructure-Dependent Rate Theory Model of Radiation-Induced Segregation in Binary Alloys

Conventional rate theory often uses the mean field concept to describe the effect of inhomogeneous microstructures on the evolution of radiation induced defect and solute/fission product segregation. However, the spatial and temporal evolution of defects and solutes determines the formation and spatial distribution of radiation-induced second phase such as precipitates and gas bubbles/voids, especially in materials with complicated microstructures and subject to high dose radiation. In this work, a microstructure-dependent model of radiation-induced segregation (RIS) has been developed to investigate the effect of inhomogeneous thermodynamic and kinetics properties of defects on diffusion and accumulations of solute A in AB binary alloys. Four independent concentrations: atom A, interstitial A, interstitial B, and vacancy on [A, B] sublattice are used as field variables to describe temporal and spatial distribution and evolution of defects and solute A. The independent concentrations of interstitial A and interstitial B allow to describe their different generation rates, thermodynamic and kinetic properties, and release the assumptions of interstitial generation and sink strength used in the conventional rate theory. Microstructure and concentration dependent chemical potentials of defects are used to calculate the driving forces of defect diffusions. With the model, the effects of defect chemical potentials and mobilities on the RIS in polycrystalline AB model alloys have been simulated. The results demonstrated the model capability in predicting defect evolution in materials with inhomogeneous thermodynamic and kinetic properties of defects. The model can be extended to materials with complicated microstructures such as a wide range of grain size distribution, coating structure and multiphases as well as radiation-induced precipitation subject to severe radiation damage.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Evaluation of atomic constants for optical radiation, volume 1

Atomic constants for optical radiation are discussed which include transition probabilities, line strengths, and oscillator strengths for both dipole and quadrupole transitions, as well as the associated matrix elements needed for line broadening calculations. Atomic constants were computed for a wide selection of elements and lines. An existing computer program was used, with modifications to include, in an approximate manner, the effect of equivalent electrons, and to enable reordering and restructuring of the output for publication. This program is suitable for fast, low cost computation of the optical constants, using the Coulomb approximation formalism for LS coupling.

Kylstra, C. D.↗

NASA NTRS1975

Influence of grazing flow on duct wall normal impedances

A theory is developed for evaluating the normal impedance of an orifice connecting a cylindrical cavity to a flow duct. The impedance of a piston velocity source at the orifice is calculated in terms of the cavity modes which are modified by the presence of a vortex flow. The strength of the vortex is related to the mean flow in the duct. Results are presented showing the variation of the normal impedance spectrum with the cavity vortex. The trends of these variations are confirmed by comparison with measurements.

Mungur, P.↗

NASA NTRS1982

Resonances in Saturn's rings

The locations and strengths of the major resonances of Saturn's known moons with particles orbiting within Saturn's rings are calculated. The resonant effects of an outer satellite on Saturn's rings is analyzed by Fourier expanding the satellite's potential, and it is found that the forcing at an l:(m-1) resonance depends on the moon's eccentricity to the (l-m) power. As most of Saturn's inner moons are in very nearly circular orbits, only their strongest resonances, with l = m and l = m+1, are calculated. For Mimas, which has a somewhat larger eccentricity, resonances with l = m+2 are also computed. All of the resonances of these forms which are located between Saturn's cloud tops and 2.267 Saturn radii are tabulated, except some of those due to tiny 1980 S28.

Lissauer, J. J.↗

NASA NTRS1983

Computations and estimates of rate coefficients for hydrocarbon reactions of interest to the atmospheres of outer solar system

The rate coefficients, including Arrhenius parameters, have been computed for a number of chemical reactions involving hydrocarbon species for which experimental data are not available and which are important in planetary atmospheric models. The techniques used to calculate the kinetic parameters include the Troe and semiempirical bond energy-bond order (BEBO) or bond strength-bond length (BSBL) methods.

Laufer, A. H.↗

NASA NTRS1984

Assessment of preliminary prediction techniques for wing leading-edge vortex flows at supersonic speeds

The applicability of existing theoretical models for predicting wing leading edge separated flow characteristics for high-lift supersonic flight was examined with regard to previous experimental force, pressure and flow visualization data. Correlations of data on uncambered delta wings revealed that the upper surface normal force and minimum pressure coefficients decreased nonlinearly with increasing angles of attack. The attainable vacuum pressure decreased with increasing Mach number, while the lower surface normal force increased nonlinearly with increasing speed. The LISTAR and VORCAM linear theory aerodynamic codes generated predictions for comparison with the data. LISTAR displayed better agreement with measured vortex strength and position and lifting characteristics than did VORCAM. The Euler code SWINT was ill-suited to calculating wing performance in separated flows at high lift and low supersonic speeds.

Wood, R. M.↗

NASA NTRS1984

Particle velocity experiments in anorthosite and gabbro

Shock wave experiments were conducted in San Gabriel anorthosite and San Marcos gabbra 10 11 GPa using a 40 mm-borne propellant gun. Particle velocities were measured directly at several points in each target by means of electromagnetic gauges. Hugoniot states were calculated by determining shock-transit time from the gauge records. Sound speeds indicate a loss of shear strength upon sock compression for both rocks, with the strength loss persisting upon release to zero stress om the anorthosite. Stress-density release paths in the anorthosite indicate possible transformation of albite to jadeite + (quartz or coesite), with the amount of material transformed increasing as a function of shock stress. Electrical interferene effects in the gabbro precluded the determination of accurate release paths for the rock.

Boslough, M. B.↗

NASA NTRS1984

Nonthermal synchrotron radiation in a strong magnetic field

A synchrotron source model is presented for the origin of gamma-ray bursts from neutron stars. The field strength and length of time needed for electrons to lose sufficient energy in emitting the gamma rays are calculated, together with the efficiency of the process, limiting frequencies, and the energy output. A Monte Carlo simulation of the synchrotron radiation spectrum of an electron undergoing a self-consistent energy loss demonstrates that a process involving thermalized electrons can be sufficiently efficient to produce 30 keV gamma rays. Problems expected in using the current capabilities of detectors to scan for the projected energy spectra from fields of at least 3 x 10 to the 12th Gauss are discussed.

Bussard, R. W.↗

NASA NTRS1991

Noise-driven radiative shocks - A new model for the optical quasi-periodic oscillations of the AM Herculis objects

A model for the 0.3-1.2 Hz optical quasi-periodic oscillations (QPOs) observed in a number of AM Her-type binary systems has been developed. It is suggested that the observed optical modulation is the result of shock oscillations induced by nonsteady accretion flows. It is shown that time-dependent models of radiative shock waves in nonsteady accretion flows onto magnetic white dwarfs with mass 0.6 solar mass and magnetic field strength of 30 MG can produce optical QPOs similar to those observed in the AM Her objects. Theoretical calculations have shown that oscillations cannot be sustained for these white dwarf parameters when the accretion rate is constant.

Wolff, Michael T.↗

NASA NTRS1992

Electron distributions upstream of the Comet Halley bow shock - Evidence for adiabatic heating

Three-dimensional plasma electron (22 eV to 30 keV) observations upstream of Comet Halley bow shock, obtained by the RPA-1 COPERNIC (Reme Plasma Analyzer - Complete Positive Ion, Electron and Ram Negative Ion Measurements near Comet Halley) experiment on the Giotto spacecraft are reported. Besides electron distributions typical of the undisturbed solar wind and backstreaming electrons observed when the magnetic field line intersects the cometary bow shock, a new type of distribution, characterized by enhanced low energy (less than 100 eV) flux which peaks at 90-deg pitch angles is found. These are most prominent when the spacecraft is on field lines which pass close to but are not connected to the bow shock. The 90-deg pitch angle electrons appear to have been adiabatically heated by the increase in the magnetic field strength resulting from the compression of the upstream solar wind plasma by the cometary mass loading. A model calculation of this effect which agrees qualitatively with the observed 90-deg flux enhancements is presented.

Larson, D. E.↗

NASA NTRS1955

Analysis of behavior of simply supported flat plates compressed beyond the buckling load into the plastic range

An analysis is presented of the postbuckling behavior of a simply supported square flat plate with straight edges compressed beyond the buckling load into the plastic range. The method of analysis involves the application of a variational principle of the deformation theory of plasticity in conjunction with computations carried out on a high-speed calculating machine. Numerical results are obtained for several plate proportions and for one material. The results indicate plate strengths greater than those that have been found experimentally on plates that do not satisfy straight-edge conditions. (author)

Mayers, J↗

NASA NTRS1993

A critical evaluation of theories for predicting microcracking in composite laminates

We present experimental results on 21 different layups of Hercules AS4 carbon fiber/3501-6 epoxy laminates. All laminates had 90 deg plies; some had them in the middle, while some had them on a free surface. During tensile loading, the first form of damage in all laminates was microcracking of the 90 deg plies. For each laminate, we recorded both the crack density and the complete distribution of crack spacings as a function of the applied load. By rearranging various microcracking theories, we developed a master-curve approach that permitted plotting the results from all laminates on a single plot. By comparing master-curve plots for different theories, it was possible to critically evaluate the quality of those theories. We found that a critical-energy-release-rate criterion calculated using a 2D variational stress analysis gave the best results. All microcracking theories based on a strength-failure criteria gave poor results. All microcracking theories using 1D stress analyses, regardless of the failure criterion, also gave poor results.

Nairn, John A.↗