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NASA NTRS1988

Effect of vertical magnetic field on convection and segregation in vertical Bridgman crystal growth

A previous finite-element analysis of vertical Bridgman growth for dilute and nondilute alloys is extended to include the effect of a vertically-aligned magnetic field in the limit of zero magnetic Reynolds number. Calculations are presented for growth of a dilute gallium-germanium alloy in a vertically stabilized Bridgman-Stockbarger system and in a furnace with a uniform temperature gradient imposed along the ampoule. Steady cellular convection driven by radial temperature gradients causes good axial and radial mixing in both systems without a magnetic field. A weak magnetic field decreases the intensity of convection and the effectiveness of solute mixing. The radial nonuniformity is greatest for an intermediate field strength. Stronger fields suppress flow recirculation completely, and lead to uniform solute segregation across the crystal and to diffusion-controlled axial segregation.

Kim, Do Hyun↗

NASA NTRS1989

Jupiter's Great Red Spot as a shallow water system

Voyager cloud-top velocity data for Jupiter's Great Red Spot (GRS) is used to derive the bottom topography up to a constant that depends on the unknown radius of deformation. The bottom topography is inferred from the Bernoulli streamfunction, kinetic energy per unit mass, and absolute vorticity values derived from the velocity data. The results are used to calculate potential vorticity versus latitude far from the vortex. It is found that the deep atmosphere is in differential motion and that the far-field potential vorticity gradient changes sign at several latitudes. Numerical experiments are conducted to study the time-dependent behavior of the shallow water analog of Jupiter's analog.

Dowling, Timothy E.↗

NASA NTRS1990

Observational constraints on the global atmospheric CO2 budget

Observed atmospheric concentrations of CO2 and data on the partial pressures of CO2 in surface ocean waters are combined to identify globally significant sources and sinks of CO2. The atmospheric data are compared with boundary layer concentrations calculated with the transport fields generated by a general circulation model (GCM) for specified source-sink distributions. In the model the observed north-south atmospheric concentration gradient can be maintained only if sinks for CO2 are greater in the Northern than in the Southern Hemisphere. The observed differences between the partial pressure of CO2 in the surface waters of the Northern Hemisphere and the atmosphere are too small for the oceans to be the major sink of fossil fuel CO2. Therefore, a large amount of the CO2 is apparently absorbed on the continents by terrestrial ecosystems.

Tans, Pieter P.↗

NASA NTRS1993

A least-squares finite element method for 3D incompressible Navier-Stokes equations

The least-squares finite element method (LSFEM) based on the velocity-pressure-vorticity formulation is applied to three-dimensional steady incompressible Navier-Stokes problems. This method can accommodate equal-order interpolations, and results in symmetric, positive definite algebraic system. An additional compatibility equation, i.e., the divergence of vorticity vector should be zero, is included to make the first-order system elliptic. The Newton's method is employed to linearize the partial differential equations, the LSFEM is used to obtain discretized equations, and the system of algebraic equations is solved using the Jacobi preconditioned conjugate gradient method which avoids formation of either element or global matrices (matrix-free) to achieve high efficiency. The flow in a half of 3D cubic cavity is calculated at Re = 100, 400, and 1,000 with 50 x 52 x 25 trilinear elements. The Taylor-Gortler-like vortices are observed at Re = 1,000.

Jiang, Bo-Nan↗

NASA NTRS2003

Environmental Effects on the Metallicities of Early-Type Galaxies

We have completed and published two papers based on research from this grant. Our first paper "SN IA Enrichment in Virgo Early-type Galaxies from ROSAT and ASCA Observations" was published in the Astrophysical Journal (vol 539,603) reported on the properties of nine X-ray bright elliptical galaxies in the Virgo cluster observed by ROSAT and ASCA. We measured iron abundance gradients as a function of radius in three galaxies. We found that the magnesium and silicon abundance gradients were in general flatter than those of iron. We suggest this is due to a metallicity dependence in the metal production rates of SN Ia's. We calculate SN Ia rates in the center of these galaxies that are comparable to those measured optically. Our second paper "ASCA Observations of Groups at Radii of Low Overdensity: Implications for Cosmic Preheating" also was published in the Astrophysical Journal (vol 578, 74). This paper reported on the ASCA spectroscopy of nine groups of galaxies. We found that the entropy profile in groups is driven by nongravitational heating processes, and could be explained by a short period of preheating by galactic winds.

Jones, Christine↗

NASA NTRS2004

Environmental Effects on the Metallicities of Early-Type Galaxies

In this multi-year project to investigate the metal enrichment of early-type galaxies, we have used ROSAT, ASCA and now Chandra observations to study samples of galaxies. We have published two papers and a third paper that incorporates Chandra archival observations is nearing completion. Below, we briefly describe our findings. Our first paper "SN IA Enrichment in Virgo Early-type Galaxies from ROSAT and ASCA Observations" was published in the Astrophysical Journal (vol 539, 603) reported on the properties of nine X-ray bright elliptical galaxies in the Virgo cluster observed by ROSAT and ASCA. We measured iron abundance gradients as a function of radius in three galaxies. We found that the magnesium and silicon abundance gradients were in general flatter than those of iron. We suggest this is due to a metallicity dependence in the metal production rates of SN Ia's. We calculate SN Ia rates in the center of these galaxies that are comparable to those measured optically. Our second paper "ASCA Observations of Groups at Radii of Low Overdensity: Implications for Cosmic Preheating" also was published in the Astrophysical Journal (vol 578, 74). This paper reported on the ASCA spectroscopy of nine groups of galaxies. We found that the entropy profile in groups is driven by nongravitational heating processes, and could be explained by a short period of preheating by galactic winds. The third paper (in preparation) uses a sample of about 200 galaxies from both ROSAT and Chandra observations. In this paper we characterize both the nuclear and the extended X-ray emission for this sample. We will use these observations to determine the "on-time" of the X-ray emitting AGN and the fraction of "fossil groups" as well as to investigate how large AGN outbursts can sweep the galaxy of its hot ISM, thus leading to changes in the ISM metal enrichment.

Oliversen, Ronald J.↗

NASA NTRS2002

Miniature Heat Transport System for Spacecraft Thermal Control

Loop heat pipes (LHP) are efficient devices for heat transfer and use the basic principle of a closed evaporation-condensation cycle. The advantage of using a loop heat pipe over other conventional methods is that large quantities of heat can be transported through a small cross-sectional area over a considerable distance with no additional power input to the system. By using LHPs, it seems possible to meet the growing demand for high-power cooling devices. Although they are somewhat similar to conventional heat pipes, LHPs have a whole set of unique properties, such as low pressure drops and flexible lines between condenser and evaporator, that make them rather promising. LHPs are capable of providing a means of transporting heat over long distances with no input power other than the heat being transported because of the specially designed evaporator and the separation of liquid and vapor lines. For LHP design and fabrication, preliminary analysis on the basis of dimensionless criteria is necessary because of certain complicated phenomena that take place in the heat pipe. Modeling the performance of the LHP and miniaturizing its size are tasks and objectives of current research. In the course of h s work, the LHP and its components, including the evaporator (the most critical and complex part of the LHP), were modeled with the corresponding dimensionless groups also being investigated. Next, analysis of heat and mass transfer processes in the LHP, selection of the most weighted criteria from known dimensionless groups (thermal-fluid sciences), heat transfer rate limits, (heat pipe theory), and experimental ratios which are unique to a given heat pipe class are discussed. In the third part of the report, two-phase flow heat and mass transfer performances inside the LHP condenser are analyzed and calculated for Earth-normal gravity and microgravity conditions. On the basis of recent models and experimental databanks, an analysis for condensing two-phase flow regimes, pressure gradients, and local heat transfer coefficients using ammonia, propylene, and R134, are carried out.

Ochterbeck, Jay M.↗

DOE OSTI2013

NEW EXTENDED DEUTERIUM FRACTIONATION MODEL: ASSESSMENT AT DENSE ISM CONDITIONS AND SENSITIVITY ANALYSIS

Observations of deuterated species are useful in probing the temperature, ionization level, evolutionary stage, chemistry, and thermal history of astrophysical environments. The analysis of data from the Atacama Large Millimeter Array and other new telescopes requires an elaborate model of deuterium fractionation. This paper presents a publicly available chemical network with multi-deuterated species and an extended, up-to-date set of gas-phase and surface reactions. To test this network, we simulate deuterium fractionation in diverse interstellar sources. Two cases of initial abundances are considered: (1) atomic except for H{sub 2} and HD, and (2) molecular from a prestellar core. We reproduce the observed D/H ratios of many deuterated molecules, and sort the species according to their sensitivity to temperature gradients and initial abundances. We find that many multiply deuterated species produced at 10 K retain enhanced D/H ratios at temperatures {approx}< 100 K. We study how recent updates to reaction rates affect calculated D/H ratios, and perform a detailed sensitivity analysis of the uncertainties of the gas-phase reaction rates in the network. We find that uncertainties are generally lower in dark cloud environments than in warm infrared dark clouds and that uncertainties increase with the size of the molecule and number of D-atoms. A set of the most problematic reactions is presented. We list potentially observable deuterated species predicted to be abundant in low- and high-mass star-formation regions.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Study of the interplay between lower-order and higher-order energetic strain-gradient effects in polycrystal plasticity

in this report strain-gradient (SG) plasticity refers to a class of non-local theories in which gradients of plastic slip determine the storage of geometrically necessary dislocations, introducing a length-scale dependence in the mechanical behavior of crystalline materials, which is otherwise lacking in local theories. In this work, we incorporate lower-order (LO) and higher-order energetic (HOE) strain-gradient effects into a crystal plasticity fast Fourier transform (FFT)-based formulation to investigate the interplay of the length scale that each strain-gradient term introduces at the microscale, and the mechanical properties that result at the macroscale. For an applicable range of length scales, we consider two systems: a 1-D two-phase face centered cubic (FCC) laminate and a 3-D FCC polycrystal, and two uniaxial deformation modes: monotonic tension and cyclic tension–compression. We show that increases in the individual LO and HOE length scales increase the hardening rate and strength of the material, respectively. When combined, the strong LO hardening is less pronounced than the effect alone due to the lowering of the gradients due to the HOE microstress. We demonstrate that the LO and HOE hardening manifest as “isotropic” (yield surface expansion) and “kinematic” (yield surface shift) effects, respectively, consistent with their theoretical origins. We show that in cyclic loading, the Bauschinger effect emerges in both local and non-local calculations and link its origins and severity to the behavior in the strain field, slip-system rates, and the HOE microforce.

36 MATERIALS SCIENCE↗

DOE OSTI2015

The influence of ions and the induced secondary emission on the nanosecond high-gradient microwave breakdown at metal surface

The mechanism of ultrafast breakdown at metal/vacuum interface in the high-power microwave waveguides is studied. In order to realize the nanosecond discharge, the required ambient gas pressure above the metal surface is approximately calculated as high as several Torr due to the low ionization-rate for high-energy electrons and short pulse. The local high pressure may come from the evaporated microscopic protrusions due to Joule heating and gas desorption. Besides, ions accelerated by the ambient space charge field could obtain sufficient high energy to collide and sputter the metal atoms to increase the ambient pressure. The positive feedbacks during the rapid discharge are studied by particle-in-cell simulation. The relatively high-energy ions could generate secondary electrons. It is shown that, as the positive feedback, the secondary electrons induce the gas desorption and stronger ionization, resulting in ion and electron density increasing as well as sheath field further increasing. As a result, more higher-energy ions bombard metal surface, leading to higher secondary electron yield and higher density plasma generated to cut off the microwave transmission finally. These nonlinear courses realize the ultrafast discharge in waveguides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1986

Rainout lifetimes of highly soluble aerosols and gases as inferred from simulations with a general circulation model

The rainout-determined lifetimes of highly soluble particulate and gaseous atmospheric compounds are investigated using general circulation model simulations in which removal is explicitly calculated in terms of the local, model-produced precipitation rates. The calculations indicate that because of the episodic and asymmetric nature of rainout, species' lifetimes depend not only on the amount of precipitation but also on the characteristics of the precipitation regime (such as duration and frequency of the precipitation events) and on the direction of the tracer main flow (determined by the species' average mixing ratio gradient). For this reason, averaged rainout lifetimes of tracers flowing downstream from the stratosphere are found to differ substantially from those of tracers of surface origin flowing upward or tracers of a more ubiquitous tropospheric source. These results imply that the use of a first-order parameterization to simulate rainout in a photochemical model that does not explicitly calculate precipitation can be inadequate in representing this process. A computationally efficient parameterization that includes the effects of intermittence and asymmetry of rainout is proposed, and it is shown how this parameterization can be used to estimate rainout-determined tropospheric residence times from observational data sets. A review of published estimates of submicron aerosol tropospheric residence times based on observations shows that these are consistent with the model results.

Giorgi, Filippo↗

DOE OSTI2025

First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs 2 Te photocathode

The pursuit to operate photocathodes at high accelerating gradients to increase brightness of electron beams is gaining interests within the accelerator community, particularly for applications such as free electron lasers (FEL) and compact accelerators. Cesium telluride (Cs 2 Te) is a widely used photocathode material and it is presumed to offer resilience to higher gradients because of its wider band gap compared to other semiconductors. Despite its advantages, crucial material properties of Cs 2 Te remain largely unknown both in theory and experiments. In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs 2 Te. It is found that Cs 2 Te has an intrinsic mobility of 20 cm 2 /Vs for electrons and 2.0 cm 2 /Vs for holes at room temperature. The low mobility is primarily limited by the strong polar optical phonon scattering. Cs 2 Te also exhibits ultralow lattice thermal conductivity of 0.2 W/(m*K) at room temperature. Based on the energy gain/loss balance under external field and electron–phonon scattering, we predict that Cs 2 Te has a dielectric breakdown field in the range from ~ 60 to ~ 132 MV/m at room temperature dependent on the doping level of Cs 2 Te. Our results are crucial to advance the understanding of applicability of Cs 2 Te photocathodes for high-gradient operation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Differentiable lagrangian shock hydrodynamics with application to stable shock acceleration of density interfaces

We develop a gradient based optimization approach for the equations of compressible, Lagrangian hydrodynamics and demonstrate how it can be employed to automatically uncover strategies to control hydrodynamic instabilities arising from shock acceleration of density interfaces. Strategies for controlling the Richtmyer-Meshkov instability (RMI) are of great benefit for inertial confinement fusion (ICF) where shock interactions with many small imperfections in the density interface lead to instabilities which rapidly grow over time. These instabilities lead to mixing which, in the case of laser driven ICF, quenches the runaway fusion process ruining the potential for positive energy return. Here, we demonstrate that control of these instabilities can be achieved by optimization of initial conditions with ( > 100) parameters. Optimizing over a large parameter space like this is not possible with gradient-free optimization strategies. This requires computation of the gradient of the outputs of a numerical solution to the equations of Lagrangian hydrodynamics with respect to the inputs. We show that the efficient computation of these gradients is made possible via a judicious application of (i) adjoint methods, the exact formal representation of sensitivities involving partial differential equations, and (ii) automatic differentiation (AD), the algorithmic calculation of derivatives of functions. Careful regularization of multiple operators including artificial viscosity and timestep control is required. We perform design optimization of > 100 parameter energy field driving the Richtmyer Meshkov instability showing significant suppression while simultaneously enhancing the acceleration of the interface relative to a nominal baseline case.

Hydrophysics↗

DOE OSTI2021

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Tunable Visibly Transparent Optics Derived from Porous Silicon

Visibly transparent porous silicon dioxide (PSiO 2 ) and PSiO 2 /titanium dioxide (TiO 2 ) optical elements were fabricated by thermal oxidation, or a combination of thermal oxidation and atomic layer deposition infilling, of an electrochemically etched porous silicon (PSi) structure containing an electrochemically defined porosity profile. The thermally oxidized PSiO 2 structures are transparent at visible wavelengths and can be designed to have refractive indices ranging from 1.1 to 1.4. The refractive index can be increased above 2.0 through TiO 2 infilling of the pores. Applying this oxidation and TiO 2 infilling methodology enabled tuning of a distributed Bragg reflector (DBR) formed from PSi across the visible spectrum. At the maximum filling, the DBR exhibited a transmission of 2% at 620 nm. Simulations match well with measured spectra. In addition to forming DBR filters, phase-shaping gradient refractive index (GRIN) elements were formed. As a demonstration, a 4 mm diameter radial GRIN PSiO 2 element with a parabolic, lens-like phase profile with a calculated focal length of 1.48 m was formed. The calculated focal length was reduced to 0.80 m upon the addition of TiO 2 . All the structures showed broad transparency in the visible and were stable to the materials conversion process.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Adjoint-Based Inversion of Geodetic Data for Sources of Deformation and Strain

An adjoint-based formulation leads to a particularly efficient approach for inverting geodetic measurements for the source of the deformation. Specifically, the quantities necessary to iteratively improve the fit to the observations can be computed with just three forward calculations, one to obtain the current residuals, another to solve the adjoint problem, and a third to compute the step length. An inversion algorithm utilizing the adjoint-based gradient is applied to a set of Interferometric Synthetic Aperture Radar (InSAR) data gathered between 2016 and 2018 over the Tulare Basin in California's Central Valley. Because the measured deformation is due to groundwater withdrawal, a penalty function is included in the inversion to avoid placing aquifer volume change in locations that are far from any documented wells. The solution of the inverse problem provides estimates of aquifer compaction that provide a match to the observed range changes while honoring the well data. The solution indicates an average aquifer volume loss of 2.17 km 3 /year over the two year period from January 2016 to January 2018, encompassing one drought year (2016) and one wet year (2017). Finally, this magnitude of lost volume is compatible with the 3.1 km 3 /year decrease in water volume for the entire Central Valley, estimated from GRACE satellite gravity data.

58 GEOSCIENCES↗

DOE OSTI2022

Chemical and structural evolutions of Li–Mn-rich layered electrodes at different current densities

Although the two active redox centers in Li-rich cathodes, including the anionic and cationic contributions, can enable Li-ion batteries to achieve outstanding specific energy, their behaviors at different current densities have not been clarified. In this report we provide a comparative study of transition metals (TMs) and oxygen redox activities by directly accessing their oxidation states in Li-rich materials operated at very different current rates. Our data reveal that the oxidation of oxygen in the near-surface region is at the same level for electrodes cycled with a wide range of current rates, indicating a reaction gradient of lattice oxygen redox reactions. The oxidation process of lattice oxygen is found to be dynamically compatible with that of the TMs. Combining the results of first principles calculations and complementary experimental findings, we propose a detailed mechanism of structural distortion from octahedral Li to tetrahedral Li and the role of oxygen vacancy in Li + diffusion. It is found that fast delithiation occurring at high current densities can easily cause local structural transformation, leading to a limited Li + diffusion rate and consequently suppressing rate capability.

25 ENERGY STORAGE↗

DOE OSTI2015

Compton profiles and electronic properties of TiB{sub 2}

In this paper, we report the experimental Compton profile (CP) of TiB{sub 2} using high energy {sup 137}Cs γ-rays Compton spectrometer. To interpret the experimental momentum density, we have calculated the CPs using Hartree-Fock (HF), density functional theory (DFT) and hybridization of DFT and HF within linear combination of atomic orbitals. The theoretical profile with generalized gradient approximation is found to be relatively in better agreement with the experimental profile. A sharp valley in density of states and hence the pseudogap near the Fermi energy is attributed to hybridization of Ti-3d and B-2p states and almost reverse trend of energy bands below and above the Fermi energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗