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DOE OSTI2016

Temperature dependence of angular momentum transport across interfaces

Angular momentum transport in magnetic multilayered structures plays a central role in spintronic physics and devices. The angular momentum currents or spin currents are carried by either quasiparticles such as electrons and magnons, or by macroscopic order parameters such as local magnetization of ferromagnets. Based on the generic interface exchange interaction, we develop here a microscopic theory that describes interfacial spin conductance for various interfaces among nonmagnetic metals, ferromagnetic insulators, and antiferromagnetic insulators. Spin conductance and its temperature dependence are obtained for different spin batteries including spin pumping, temperature gradient, and spin Hall effect.As an application of our theory,we calculate the spin current in a trilayer made of a ferromagnetic insulator, an antiferromagnetic insulator, and a nonmagnetic heavy metal. The calculated results on the temperature dependence of spin conductance quantitatively agree with the existing experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Pan-spectral observing system simulation experiments of shortwave reflectance and long-wave radiance for climate model evaluation

Abstract. Top-of-atmosphere (TOA) spectrally resolved shortwave reflectances and long-wave radiances describe the response of the Earth's surface and atmosphere to feedback processes and human-induced forcings. In order to evaluate proposed long-duration spectral measurements, we have projected 21st Century changes from the Community Climate System Model (CCSM3.0) conducted for the Intergovernmental Panel on Climate Change (IPCC) A2 Emissions Scenario onto shortwave reflectance spectra from 300 to 2500 nm and long-wave radiance spectra from 2000 to 200 cm –1 at 8 nm and 1 cm –1 resolution, respectively. The radiative transfer calculations have been rigorously validated against published standards and produce complementary signals describing the climate system forcings and feedbacks. Additional demonstration experiments were performed with the Model for Interdisciplinary Research on Climate (MIROC5) and Hadley Centre Global Environment Model version 2 Earth System (HadGEM2-ES) models for the Representative Concentration Pathway 8.5 (RCP8.5) scenario. The calculations contain readily distinguishable signatures of low clouds, snow/ice, aerosols, temperature gradients, and water vapour distributions. The goal of this effort is to understand both how climate change alters reflected solar and emitted infrared spectra of the Earth and determine whether spectral measurements enhance our detection and attribution of climate change. This effort also presents a path forward to understand the characteristics of hyperspectral observational records needed to confront models and inline instrument simulation. Such simulation will enable a diverse set of comparisons between model results from coupled model intercomparisons and existing and proposed satellite instrument measurement systems.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1979

A prediction method for velocity and temperature profiles in a two-dimensional nominally steady turbulent boundary layer

This paper describes a recently developed boundary-layer prediction method for a variable property compressible flow, in which heat transfer takes place primarily by forced convection and for which the mainstream Mach number is small. The leading order terms, in asymptotic expansions for large Reynolds numbers, are obtained for the mean velocity and temperature distribution in both the inner and outer layer of the turbulent boundary layer. Closure in the inner layer is achieved using an analytical model for the mean profiles which is based on the observed coherent structure of the time-dependent inner layer flow. For the outer layer, simple eddy viscosity and conductivity models are developed without recourse to the Reynolds analogy. In the prediction method a numerical solution of the outer layer equations is matched to the analytical inner layer profiles as the computation procedes downstream. Calculations are presented for a range of adverse and favorable pressure gradient flows and the predicted results compare well with existing data.

Weigand, G. G.↗

NASA NTRS1983

Examination of wintertime latitudinal gradients in stratospheric NO2 using theory and LIMS observations

Nimbus 7 LIMS data and a photochemical model are used to show that the observed sharp latitudinal gradients in stratospheric wintertime NO2 are consistent with the conversion of NO2 to N2O5 at high latitudes. This conversion, and the sharp gradients, are brought about by the interaction between transport and photochemistry. Calculated variations show good agreement with observations.

Callis, L. B.↗

NASA NTRS1989

Remote sensing of the ring current using energetic neutral atoms

Energetic neutral atom images of the storm-time ring current obtained from the ISEE-1 spacecraft provide information for a 'zero-order' global model of the energetic ion distribution. With the assumption of isotropic pressure and magnetostatic, nonconvective pressure balance, the global system of electrical currents driven by the ion pressure can be calculated using Euler potentials for the divergenceless current density. Radial pressure gradients drive azimuthal currents, and azimuthal pressure gradients drive radial currents. The radial currents cause current lines in the inner magnetosphere to close in the ionosphere, forming a partial ring current. The intensities and locations of these field-aligned currents driven into and out of the ionosphere resemble those of the observed Region 2 current system, but not all observed properties of the Region 2 system are reproduced by the zero-order model.

Roelof, Edmond C.↗

NASA NTRS1992

Numerical study of the small scale structures in Boussinesq convection

Two-dimensional Boussinesq convection is studied numerically using two different methods: a filtered pseudospectral method and a high order accurate Essentially Nonoscillatory (ENO) scheme. The issue whether finite time singularity occurs for initially smooth flows is investigated. The numerical results suggest that the collapse of the bubble cap is unlikely to occur in resolved calculations. The strain rate corresponding to the intensification of the density gradient across the front saturates at the bubble cap. We also found that the cascade of energy to small scales is dominated by the formulation of thin and sharp fronts across which density jumps.

Weinan, E.↗

NASA NTRS1991

Electron impact polarization expected in solar EUV lines from flaring chromospheres/transition regions

We have evaluated lower bounds on the degree of impact Extreme Ultraviolet/Ultraviolet (EUV/UV) line polarization expected during solar flares. This polarization arises from collisional excitation by energetic electrons with non-Maxwellian velocity distributions. Linear polarization was observed in the S I 1437 A line by the Ultraviolet Spectrometer and Polarimeter/Solar Maximum Mission (UVSP/SMM) during a flare on 15 July 1980. An early interpretation suggested that impact excitation by electrons propagating through the steep temperature gradient of the flaring transition region/high chromosphere produced this polarization. Our calculations show that the observed polarization in this UV line cannot be due to this effect. We find instead that, in some flare models, the energetic electrons can produce an impact polarization of a few percent in EUV neutral helium lines (i.e., lambda lambda 522, 537, and 584 A).

Fineschi, S.↗

NASA NTRS1993

An Eulerian/Lagrangian coupling procedure for three-dimensional vortical flows

A coupled Eulerian/Lagrangian method is presented for the reduction of numerical diffusion observed in solutions of 3D vortical flows using standard Eulerian finite-volume time-marching procedures. A Lagrangian particle tracking method, added to the Eulerian time-marching procedure, provides a correction of the Eulerian solution. In turn, the Eulerian solution is used to integrate the Lagrangian state-vector along the particles trajectories. While the Eulerian solution ensures the conservation of mass and sets the pressure field, the particle markers describe accurately the convection properties and enhance the vorticity and entropy capturing capabilities of the Eulerian solver. The Eulerian/Lagrangian coupling strategies are discussed and the combined scheme is tested on a constant stagnation pressure flow in a 90 deg bend and on a swirling pipe flow. As the numerical diffusion is reduced when using the Lagrangian correction, a vorticity gradient augmentation is identified as a basic problem of this inviscid calculation.

Felici, Helene M.↗

NASA NTRS1994

An Approximate Solution for the Circumsolar Flow Field of a Sun Moving Through the Local Interstellar Medium (LISM)

The solar system is in relative motion with respect to the ambient interstellar medium. The supersonic solar wind is expected to pass through the termination shock, thus the solar wind plasma eventually has to enter into an asymptotic outflow geometry appropriately adopted to this counterflow situation. Many attempts have been done to simulate the interaction between the solar wind and the LISM numerically. In this paper we generalize a Parker type analytical solution of the counterflow. The idea is to introduce a special kind of compressibility of the solar wind flow. With the assumption that only a transversal component of the density gradient normal to the flow lines exists we are able to calculate a full set of hydrodynamical quantities describing the circumsolar flow field of a Sun moving through the LISM. The equations governing the velocity and density fields lead to analytical solutions which can be taken as good approximations to the more general case of compressible plasma flows.

Ratkiewicz, Romana E.↗

NASA NTRS1997

Chemical and physical gradients along the OMC-1 ridge

We present a survey of the distribution of 20 chemical and isotopic molecular species along the central ridge of the Orion molecular cloud from 6' north to 6' south of BN-KL observed with the QUARRY focal plane array on the FCRAO 14 m telescope, which provides an angular resolution of approximately 50" in the 3 mm wavelength region. We use standard tools of multivariate analysis for a systematic investigation of the similarities and differences among the maps of integrated intensities of the 32 lines observed. The maps fall in three broad classes: first, those strongly peaked toward BN-KL; second, those having rather flat distributions along the ridge; and third, those with a clear north-south gradient or contrast. We identify six positions or regions where we calculate relative abundances. Line velocities and line widths indicate that the optically thin lines generally trace the same volume of dense gas, except in the molecular bar, where C18O, C34S, H13CO+, CN, C2H, SO, and C3H2 have velocities characteristic of the bar itself, whereas the emission from other detected species is dominated by the background cloud. The strongest abundance variations in our data are the well-known enhancements seen in HCN, CH3OH, HC3N, and SO toward BN-KL and, less strongly, toward the Orion-South outflow 1'.3S. The principal result of this study is that along the extended quiescent ridge the chemical abundances, within factors of 3-4, exhibit an impressive degree of uniformity. The northern part of the ridge has a chemistry closest to that found in quiescent dense clouds. While temperature and density are similar around the northern radical-ion peak near 3'.5N and in the southern core near 4'.2S, some abundances, in particular, those of the ions HCO+ and N2H+, are significantly lower toward 4'.2S. The areas near 4.'2S and the molecular bar itself around (1'.7E, 2'.4S) stand out with peculiar and similar properties probably caused by stronger UV fields penetrating deeper into the clumpy molecular gas. This leads to higher electron abundances and thereby reduced abundances of the ions, as well as a lack of complex molecules.

NASA Discipline Exobiology↗

NASA NTRS2015

A Linearized Prognostic Cloud Scheme in NASAs Goddard Earth Observing System Data Assimilation Tools

A linearized prognostic cloud scheme has been developed to accompany the linearized convection scheme recently implemented in NASA's Goddard Earth Observing System data assimilation tools. The linearization, developed from the nonlinear cloud scheme, treats cloud variables prognostically so they are subject to linearized advection, diffusion, generation, and evaporation. Four linearized cloud variables are modeled, the ice and water phases of clouds generated by large-scale condensation and, separately, by detraining convection. For each species the scheme models their sources, sublimation, evaporation, and autoconversion. Large-scale, anvil and convective species of precipitation are modeled and evaporated. The cloud scheme exhibits linearity and realistic perturbation growth, except around the generation of clouds through large-scale condensation. Discontinuities and steep gradients are widely used here and severe problems occur in the calculation of cloud fraction. For data assimilation applications this poor behavior is controlled by replacing this part of the scheme with a perturbation model. For observation impacts, where efficiency is less of a concern, a filtering is developed that examines the Jacobian. The replacement scheme is only invoked if Jacobian elements or eigenvalues violate a series of tuned constants. The linearized prognostic cloud scheme is tested by comparing the linear and nonlinear perturbation trajectories for 6-, 12-, and 24-h forecast times. The tangent linear model performs well and perturbations of clouds are well captured for the lead times of interest.

Precipitation↗

NASA NTRS2024

Variable Altitude Cognizant Slepian Functions

We present an approach to calculate potential fields on a planet’s surface from regionally confined gradient data at spacecraft altitude, such as measurements of magnetic fields or gravitational acceleration. Our method uses altitude cognizant Slepian functions with a reference radial position that varies as a function of longitude and latitude. This is an evolution from previous altitude cognizant Slepian functions which use a fixed reference radial position. We demonstrate the advantage of these variable altitude cognizant Slepian functions over the fixed altitude cognizant Slepian functions and the classical Slepian functions using numerical tests.

planetary science↗

DOE OSTI2016

Dark current and radiation shielding studies for the ILC main linac

Electrons of dark current (DC), generated in high-gradient superconducting RF cavities (SRF) due to field emission, can be accelerated up to very high energies—19 GeV in the case of the International Linear Collider (ILC) main linac—before they are removed by focusing and steering magnets. Electromagnetic and hadron showers generated by such electrons can represent a significant radiation threat to the linac equipment and personnel. In our study, an operational scenario is analysed which is believed can be considered as the worst case scenario for the main linac regarding the DC contribution to the radiation environment in the main linac tunnel. A detailed modelling is performed for the DC electrons which are emitted from the surface of the SRF cavities and can be repeatedly accelerated in the high-gradient fields in many SRF cavities. Results of MARS15 Monte Carlo calculations, performed for the current main linac tunnel design, reveal that the prompt dose design level of 25 μSv/hr in the service tunnel can be provided by a 2.3-m thick concrete wall between the main and service ls.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Estimating Drizzle Parameters by Aircraft Sampling

In-cloud supersaturation is calculated from aircraft derived measurements of the in-cloud vertical gradient of liquid water content, vertical velocity, the pt and 3 rd cloud droplet radius moments and a parameter related to the heat and mass transport during condensation and evaporation of cloud droplets. The aircraft data where taken during the VOCALS 2008 study in marine stratocumulus clouds off the coast of Chile. Approximately 16000 discrete samples, 2.5 meter in length, were used in the present analysis of in-cloud supersaturation and its variability, both of which are indicative of turbulent processes within the cloud and their significant impact on drizzle formation. Two additional drizzle parameters, the eddy persistence time and the variance of fluctuations in in-cloud droplet growth rate were also estimated from this data set. These results will help to constrain parameterizations of underlying turbulent microphysical processes of clouds and thereby advance the future development of warm cloud and precipitation models for climate simulation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Modified niche optima and breadths explain the historical contingency of bacterial community responses to eutrophication in coastal sediments

Abstract Previous studies have shown that the response of bacterial communities to disturbances depends on their environmental history. Historically fluctuating habitats host communities that respond better to disturbance than communities of historically stable habitats. However, the exact ecological mechanism that drives this dependency remains unknown. Here, we experimentally demonstrate that modifications of niche optima and niche breadths of the community members are driving this dependency of bacterial responses to past environmental conditions. First, we develop a novel, simple method to calculate the niche optima and breadths of bacterial taxa regarding single environmental gradients. Then, we test this method on sediment bacterial communities of three habitats, one historically stable and less loaded and two historically more variable and more loaded habitats in terms of historical chlorophyll‐α water concentration, that we subject to hypoxia via organic matter addition ex situ . We find that communities containing bacterial taxa differently adapted to hypoxia show different structural and functional responses, depending on the sediment's environmental history. Specifically, in the historically less fluctuating and loaded sediments where we find more taxa poorly adapted to hypoxic conditions, communities change a lot over time and organic matter is not degraded efficiently. The opposite is true for the historically more fluctuating and loaded sediments where we find more taxa well adapted to hypoxia. Based on the community responses observed here, we also propose an alternative calculation of community resistance that takes into account how rapidly the communities respond to disturbances and not just the initial and final states of the community.

Fodelianakis, S.↗

DOE OSTI2014

Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

3DThesis (3D THErmal Simulation Software)

There is a need for a way to simulate the heat transfer conditions for the entire layer of a build (both temperature and solidification gradient and velocity). CFD models could do this but those may take months to finish a simulation. The solution is an adaptive integration scheme for a analytic, conduction-only approach for a volumetric Gaussian heat source. Because this is analytic, it also allows increased functionality as well. 3DThesis can simulate heat transfer conditions for a volumetric Gaussian heat source moving in an arbitrary path at a point in time. This allows for the calculation of discrete snapshots of the temperature field or even the final solidification gradients and velocities.

Stump, Benjamin↗

DOE OSTI2019

Prediction of a Dynamically Stable New Half-Metallic Phase for the BaN and BaC Compounds

The structural, magnetic, elastic, mechanical, and thermodynamic properties of BaC and BaN compounds in different phases were studied using first-principle calculations based on spin-polarized density functional theory within the generalized gradient approximation (GGA-PBEsol) and the modified Becke–Johnson approach (mBJ-GGA-PBEsol) for the exchange-correlation energy and potential. The following phases—rock-salt (NaCl), CsCl, zinc blende (ZB), NiAs- and WZ-type hexagonal, tetragonal (P4/nmm), and orthorombic (Pnma) phases of BaC and BaN compounds—were considered. We obtained that Pnma phase has the lowest energy configuration as a function of the volume for both the BaN and BaC compounds. The ferromagnetic phase is energetically favored with respect to the non-magnetic phase in the BaN and BaC compounds, except for the CsCl phase in the BaC compound. Considering the phonon dynamics of BaN and BaC compounds in the Pnma, NaCl, ZB, and WZ phases, we observed that the BaN and BaC compounds in the Pnma, NaCl, and ZB phases are dynamically stable. The calculated elastic properties for the Pnma, NaCl, and ZB phases show that they are elastically stable. The Pnma phase for the BaN and BaC compounds, which is a new phase was found to be dynamically and elastically stable. The BaN and BaC compounds exhibit half-metallic behavior in the Pnma, NaCl, and ZB phases. The half-metallic and magnetic character found in the BaN and BaC compounds are attributed to the presence of spin-polarized 2p orbitals of the nitrogen and carbon atoms, respectively. We found that BaN and BaC compounds are half-metallic ferromagnets with magnetic moment of 1 μ{sub B} and 2 μ{sub B} per formula unit, respectively. Using the GGA-PBEsol (mBJ-GGA-PBEsol) approach, our calculated half-metallic gaps for BaN and BaC compounds are 0.22 eV (0.54 eV) and 0.32 eV (0.44 eV) in the Pnma phase, 0.23 eV (1.32 eV) and 0.35 eV (1.00 eV) in the NaCl phase, and 0.38 eV (1.54 eV) and 0.50 eV (1.57 eV) in the ZB phase, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗