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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Importance of considering intraborehole flow in solute transport modeling under highly dynamic flow conditions

Correct interpretation of tracer test data is critical for understanding transport processes in the subsurface. This task can be greatly complicated by the presence of intraborehole flows in a highly dynamic flow environment. At a new tracer test site (Hanford IFRC) a dynamic flow field created by changes in the stage of the adjacent Columbia River, coupled with a heterogeneous hydraulic conductivity distribution, leads to considerable variations in vertical hydraulic gradients. These variations, in turn, create intraborehole flows in fully-screened (6.5 m) observation wells with frequently alternating upward and downward movement. This phenomenon, in conjunction with a highly permeable aquifer formation and small horizontal hydraulic gradients, makes modeling analysis and model calibration a formidable challenge. Groundwater head data alone were insufficient to define the flow model boundary conditions, and the movement of the tracer was highly sensitive to the dynamics of the flow field. This study shows that model calibration can be significantly improved by explicitly considering (a) dynamic flow model boundary conditions and (b) intraborehole flow. The findings from this study underscore the difficulties in interpreting tracer tests and understanding solute transport under highly dynamic flow conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Accuracy of the Frensley inflow boundary condition for Wigner equations in simulating resonant tunneling diodes

In this paper, the accuracy of the Frensley inflow boundary condition of the Wigner equation is analyzed in computing the I-V characteristics of a resonant tunneling diode (RTD). It is found that the Frensley inflow boundary condition for incoming electrons holds only exactly infinite away from the active device region and its accuracy depends on the length of contacts included in the simulation. For this study, the non-equilibrium Green's function (NEGF) with a Dirichlet to Neumann mapping boundary condition is used for comparison. The I-V characteristics of the RTD are found to agree between self-consistent NEGF and Wigner methods at low bias potentials with sufficiently large GaAs contact lengths. Finally, the relation between the negative differential conductance (NDC) of the RTD and the sizes of contact and buffer in the RTD is investigated using both methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Perfectly Matched Layers versus discrete transparent boundary conditions in quantum device simulations

Discrete transparent boundary conditions (DTBC) and the Perfectly Matched Layers (PML) method for the realization of open boundary conditions in quantum device simulations are compared, based on the stationary and time-dependent Schrödinger equation. The comparison includes scattering state, wave packet, and transient scattering state simulations in one and two space dimensions. The Schrödinger equation is discretized by a second-order Crank–Nicolson method in case of DTBC. For the discretization with PML, symmetric second-, fourth-, and sixth-order spatial approximations as well as Crank–Nicolson and classical Runge–Kutta time-integration methods are employed. In two space dimensions, a ring-shaped quantum waveguide device is simulated in the stationary and transient regime. As an application, a simulation of the Aharonov–Bohm effect in this device is performed, showing the excitation of bound states localized in the ring region. The numerical experiments show that the results obtained from PML are comparable to those obtained using DTBC, while keeping the high numerical efficiency and flexibility as well as the ease of implementation of the former method. -- Highlights: •In-depth comparison between discrete transparent boundary conditions (DTBC) and PML. •First 2-D transient scattering state simulations using DTBC. •First 2-D transient scattering state simulations of the Aharonov–Bohm effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Absorbing boundary conditions for relativistic quantum mechanics equations

This paper is devoted to the derivation of absorbing boundary conditions for the Klein–Gordon and Dirac equations modeling quantum and relativistic particles subject to classical electromagnetic fields. Microlocal analysis is the main ingredient in the derivation of these boundary conditions, which are obtained in the form of pseudo-differential equations. Basic numerical schemes are derived and analyzed to illustrate the accuracy of the derived boundary conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Entropy stable modal discontinuous Galerkin schemes and wall boundary conditions for the compressible Navier-Stokes equations

Entropy stable schemes ensure that physically meaningful numerical solutions also satisfy a semi-discrete entropy inequality under appropriate boundary conditions. Here in this work, we describe a discretization of viscous terms in the compressible Navier-Stokes equations which enables a simple and explicit imposition of entropy stable no-slip and reflective (symmetry) wall boundary conditions for discontinuous Galerkin (DG) discretizations. Specifically, we derive methods for imposing adiabatic no-slip and reflective (symmetry) boundary conditions for modal entropy stable DG formulations which preserve a semi-discrete entropy inequality. Numerical results confirm the robustness and accuracy of the proposed approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Analysis of contact conditions and microstructure evolution in shear assisted processing and extrusion using smoothed particle hydrodynamics method

Shear assisted processing and extrusion (ShAPE) is a solid-phase processing technique that adds an additional shear force as compared with a conventional extrusion approach. Recently, ShAPE has demonstrated the capability of extruding high-performance aluminum alloy 7075 (AA7075) tubes at speeds up to 12.2 m/min without surface tearing. However, the relationship among the ShAPE processing parameters, thermomechanical conditions, contact conditions, heat generation, and microstructure evolution remains primarily empirical because an insightful understanding of the associated physics is still lacking. To help elucidate these relationships, this work proposes a thermomechanical meshfree model for the first time for ShAPE processing of AA7075 using the smoothed particle hydrodynamics (SPH) method. The meshfree model is first validated thoroughly by experimental data in terms of material flow, die face temperature, and extrusion force with various processing parameters. The validated model is then used to analyze the steady-state contact conditions and heat generation rates during ShAPE processing. Distributions of the average grain size of AA7075 being extruded are calculated using the SPH model output. The meshfree model results reveal that extrusions conducted at lower temperatures and higher strain rates yield more refined grains and possibly higher material strength, which is also consistent with the experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Active wall conditioning through boron powder injection compatible $\mathrm{ELM}$ control in $\mathrm{EAST}$

Real-time wall conditioning and edge-localized mode (ELM) suppression through real-time boron powder injection into high-confinement mode discharges of the Experimental Advanced Superconducting Tokamak (EAST) have been investigated. The boron powder injection effectively conditioned the plasma-facing components, as shown by the reductions in low-Z and high-Z impurities and the global recycling level in the whole inner vessel, and suppressed the strong magnetohydrodynamic (MHD) activity in the plasma core. The improved wall conditions also resulted in an earlier transition from L- to H-mode. Boron powder injection also effectively suppressed ELM in the lower single null configuration with BT in the favorable direction while leaving the plasma density and stored energy largely unaffected.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Efficient and stable perovskite solar cells based on blade-coated CH 3 NH 3 PbI 3 thin films fabricated using “green” solvents under ambient conditions

Metal halide perovskites are considered the most promising candidates for solar cells of the decade due to their exceptional optical and electronic properties. The power conversion efficiency of metal halide perovskites, when incorporated as the active layer of solar cells, has become comparable to that observed for conventional silicon solar cells. However, the stability, scaleup, green solvent usage, and fabrication in ambient conditions of metal halide perovskites need to be solved for commercial applications. Here, in this work, we report the fabrication of blade-coated methylammonium lead iodide (MAPbI 3 ) perovskite thin films using methylamine and acetonitrile as “green” solvents under ambient conditions. Our perovskite films are initially prepared from low purity PbI2 (99%) and are blade-coated in dry air at relative humidity (RH) levels above 30%. A significant advantage of fabricating our perovskite thin films via blade-coating protocols is that there is a minimal amount of precursors (5 μL) used compared to spin-coating methods (50μL–60μL) for a 4 cm 2 substrate. With the addition of a small amount of an organic halide salt, namely, phenethylammonium chloride, the film crystallinity is improved and non-radiative recombination is suppressed, resulting in power conversion efficiencies over 20%. In addition, the device maintains more than 95% of its initial efficiency after 500 h under continuous light illumination of 1-sun at open circuit conditions, 50 °C and 60% RH. The above method leads a path towards the commercial fabrication of perovskite solar cells.

14 SOLAR ENERGY↗
DOE OSTI2025

Effect of seasonal anoxia on geochemical cycling in a stratified pond: Comparison to cooler pond conditions 40 years ago

Seasonal stratification in temperate lakes deeper than a few meters creates favorable conditions for pronounced vertical redox zones, often resulting in anaerobic hypolimnions and significant geochemical changes. Here, this study examined thermocline formation and trace element behavior in a seasonally stratified pond amid rising air temperatures. Over two years, data were collected from Pond B at the US Department of Energy Savannah River Site in Aiken, South Carolina. Pond B, a man-made monomictic reservoir, received cooling water from a nuclear reactor from 1961 to 1964. Strong thermal stratification forms a distinct thermocline in May and progresses downward until November. Compared to the 1980s, this study shows a delayed onset and extended duration of stratification. The prolonged summer stratification reduces deep water oxygen replenishment, extending hypoxic conditions. Trace and major elements sampled in the water column revealed strong correlations between As, Fe, and Mn profiles, with concentrations increasing by 1–2 orders of magnitude in the anaerobic hypolimnion. This period captured the seasonal transition from winter mixing to summer stratification to fall overturn. Under anoxic conditions, Fe(III) reduces to Fe(II) in the sediment, releasing dissolved iron into the water column. The extended anoxic periods likely promoted arsenic release from sediments. Prolonged anoxia may enhance arsenic mobilization and solubility in the lake. This study illustrates how climate-induced changes in seasonal stratification of contaminated waters can convert contaminant sinks into sources, offering insights into the cycling of arsenic and other dissolved ions in stratified lakes and their implications for water quality management.

Anoxic conditions↗
DOE OSTI2019

Elucidating the Dynamic Nature of Fuel Cell Electrodes as a Function of Conditioning: An ex Situ Material Characterization and in Situ Electrochemical Diagnostic Study

To increase the commercialization of fuel cell electric vehicles, it is imperative to improve the activity and performance of electrocatalysts through combined efforts focused on material characterization and device-level integration. Obtaining fundamental insights into the ongoing structural and compositional changes of electrocatalysts is crucial for not only transitioning an electrode from its as-prepared to functional state, also known as 'conditioning', but also for establishing intrinsic electrochemical performances. Here, we investigated several oxygen reduction reaction (ORR) electrocatalysts via in situ and ex situ characterization techniques to provide fundamental insights into the interfacial phenomena that enable peak ORR mass activity and high current density performance. A mechanistic understanding of a fuel cell conditioning procedure is described, which encompasses voltage cycling and subsequent voltage recovery (VR) steps at low potential. In particular, ex situ membrane electrode assembly characterization using transmission electron microscopy and ultra-small angle X-ray scattering were performed to determine changes in carbon and Pt particle size and morphology, while in situ electrochemical diagnostics were performed either during or after specific points in the testing protocol to determine the electrochemical and interfacial changes occurring on the catalyst surface responsible for oxygen transport resistances through ionomer films. The results demonstrate that the voltage cycling (break-in) step aids in the removal of sulfate and fluoride and concomitantly reduces non-Fickian oxygen transport resistances, especially for catalysts where Pt is located within the pores of the carbon support. Subsequent low voltage holds at low temperature and oversaturated conditions, i.e., VR cycles, serve to improve mass activities by a factor of two to three, through a combined removal of contaminants, surface-blocking species (e.g., oxides), and rearrangement of the catalyst atomic structure (e.g., Pt-Pt and Pt-Co coordination).

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2012

Aerosol optical depth increase in partly cloudy conditions

Remote sensing observations of aerosol from surface and satellite instruments are extensively used for atmospheric and climate research. From passive sensors, the apparent cloud-free atmosphere in the vicinity of clouds often appears to be brighter then further away from the clouds, leading to an enhancement in the retrieved aerosol optical depth. Mechanisms contributing to this enhancement, including contamination by undetected clouds, hygroscopic growth of aerosol particles, and meteorological conditions, have been debated in recent literature, but an extent to which each of these factors influence the observed enhancement is poorly known. Here we used 11 years of daily global observations at 10x10 km2 resolution from the MODIS on the NASA Terra satellite to quantify as a function of cloud fraction (CF). Our analysis reveals that, averaged over the globe, the clear sky is enhanced by ? = 0.05 which corresponds to relative enhancements of 25% in cloudy conditions (CF=0.8-0.9) compared with relatively clear conditions (CF=0.1-0.2). Unlike the absolute enhancement ?, the relative increase in ? is rather consistent in all seasons and is 25-35% in the subtropics and 15-25% at mid and higher latitudes. Using a simple Gaussian probability density function model to connect cloud cover and the distribution of relative humidity, we argue that much of the enhancement is consistent with aerosol hygroscopic growth in the humid environment surrounding clouds. Consideration of these cloud-dependent effects will facilitate understanding aerosol-cloud interactions and reduce the uncertainty in estimates of aerosol radiative forcing by global climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Background Conditions Influence the Estimated Cloud Radiative Effects of Anthropogenic Aerosol Emissions From Different Source Regions

Abstract Using the Community Earth System Model, with the Community Atmosphere Model version 5.3, we investigate the cloud radiative effects of anthropogenic aerosols emitted from different source regions and global shipping. We also analyze aerosol burdens, cloud condensation nuclei concentration, liquid water path, and ice water path. Due to transboundary transport and sublinearity in the response of clouds to aerosols, the cloud radiative effects of emissions from a given source region are influenced by emissions from other source regions. For example, the shortwave cloud radiative effect of shipping is −0.39 ± 0.03 W/m 2 when other anthropogenic emissions sources are present (the “present‐day background” assumption) compared with −0.60 ± 0.03 W/m 2 when other anthropogenic emissions sources are absent (the “natural background” assumption). In general, the cloud radiative effects are weaker if present‐day background conditions are assumed compared with if natural background conditions are assumed. Assumptions about background conditions should be carefully considered when investigating the climate impacts of aerosol emissions from a given source region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Frictional Behavior Downdip Along the Subduction Megathrust: Insights From Laboratory Experiments on Exhumed Samples at In Situ Conditions

Subduction megathrusts exhibit a spectrum of slip modes, including catastrophic earthquakes. Although the mechanical and frictional properties of materials sampled from subduction zones have been studied extensively, few datasets have been collected for compositions and at pressure and temperature conditions representative of those in situ. The Nankai subduction zone in southwest Japan is a well-studied margin, and abundant data provide an opportunity to advance our understanding of fault and earthquake physics. Here, we use samples exhumed in the Shimanto and Sanbagawa Belts on Shikoku Island of southwest Japan that represent analogs for materials along the present-day megathrust at depths of ~5–>25 km, and we shear these at their peak in situ pressure-temperature (P-T) conditions. Effective normal stresses range from 28 to 192 MPa, and temperatures from 105°C to 470°C. We used pore fluid pressures of 45–240 MPa, corresponding to fluid overpressure ratios λ of 0.65 and 0.90. Slip velocities of 0.1–100 μm/s were used, in order to focus on the nucleation of instability and earthquakes. We found predominantly velocity-strengthening (inherently stable) behavior under all conditions for λ = 0.65. For λ = 0.90, velocity-weakening behavior was observed at 350°C, with velocity-strengthening behavior at lower and higher temperatures. The rate/state frictional stability parameter (a-b) increases with slip velocity at temperatures up to ~200°C and remains constant or decreases with slip velocity at higher temperatures. Altogether, our results demonstrate the potentially important roles of both temperature and slip velocity in controlling the distribution of stress and frictional rheology along subduction thrusts.

58 GEOSCIENCES↗
DOE OSTI2011

Boundary Conditions for Constrained Systems of Evolution Equations in Numerical Relativity

In numerical relativity, to study astrophysical events such as black-hole collisions, the Einstein equations for geometry of spacetime are solved as system of partial differential equations. Current simulations are usually based on so-called BSSN system of 3+1 constrained hyperbolic evolution equations for tensorial fields of various ranks. The boundary conditions for evolved fields are given by the fact that the simulated events happen in an empty space and that far from the center the waves should propagate outwards. We analyze the usual outgoing radiation boundary conditions for the BSSN variables using potentials. Introduction of these potentials simplifies the linearized BSSN system into a set of wave equations. We also devise modifications of boundary conditions which prevent creation of constraint violations at boundary due to the conversion of outgoing constrained waves into ingoing unconstrained ones.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Simultaneous probing of bulk liquid phase and catalytic gas-liquid-solid interface under working conditions using attenuated total reflection infrared spectroscopy

Design and performance of a reactor set-up for attenuated total reflection infrared (ATR-IR) spectroscopy suitable for simultaneous reaction monitoring of bulk liquid and catalytic solid-liquid-gas interfaces under working conditions are presented. As advancement of in situ spectroscopy an operando methodology for gas-liquid-solid reaction monitoring was developed that simultaneously combines catalytic activity and molecular level detection at the catalytically active site of the same sample. Semi-batch reactor conditions are achieved with the analytical set-up by implementing the ATR-IR flow-through cell in a recycle reactor system and integrating a specifically designed gas feeding system coupled with a bubble trap. By the use of only one spectrometer the design of the new ATR-IR reactor cell allows for simultaneous detection of the bulk liquid and the catalytic interface during the working reaction. Holding two internal reflection elements (IRE) the sample compartments of the horizontally movable cell are consecutively flushed with reaction solution and pneumatically actuated, rapid switching of the cell (<1 s) enables to quasi simultaneously follow the heterogeneously catalysed reaction at the catalytic interface on a catalyst-coated IRE and in the bulk liquid on a blank IRE. For a complex heterogeneous reaction, the asymmetric hydrogenation of 2,2,2-trifluoroacetophenone on chirally modified Pt catalyst the elucidation of catalytic activity/enantioselectivity coupled with simultaneous monitoring of the catalytic solid-liquid-gas interface is shown. Both catalytic activity and enantioselectivity are strongly dependent on the experimental conditions. The opportunity to gain improved understanding by coupling measurements of catalytic performance and spectroscopic detection is presented. In addition, the applicability of modulation excitation spectroscopy and phase-sensitive detection are demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Ion boundary conditions in semi-infinite fluid models of electron beam-plasma interaction

The modified Bohm criterion is derived for the plasma consisting of the monoenergetic electron beam and thermal electrons. This criterion allows us to define the accurate ion boundary conditions for semi-infinite collisionless fluid models of electron beam–plasma interaction. In the absence of electron beam, these boundary conditions give the classical sheath parameters. When the monoenergetic electron beam propagates through the plasma, the fluid model with proposed boundary conditions gives the results, which are in qualitative agreement with the results obtained earlier in M. Sharifian and B. Shokri, Phys. Plasmas 14, 093503 (2007). However, dynamics and parameters of the plasma sheath are different.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Plasmon excitation in metal slab by fast point charge: The role of additional boundary conditions in quantum hydrodynamic model

We study the wake effect in the induced potential and the stopping power due to plasmon excitation in a metal slab by a point charge moving inside the slab. Nonlocal effects in the response of the electron gas in the metal are described by a quantum hydrodynamic model, where the equation of electronic motion contains both a quantum pressure term and a gradient correction from the Bohm quantum potential, resulting in a fourth-order differential equation for the perturbed electron density. Thus, besides using the condition that the normal component of the electron velocity should vanish at the impenetrable boundary of the metal, a consistent inclusion of the gradient correction is shown to introduce two possibilities for an additional boundary condition for the perturbed electron density. We show that using two different sets of boundary conditions only gives rise to differences in the wake potential at large distances behind the charged particle. On the other hand, the gradient correction in the quantum hydrodynamic model is seen to cause a reduction in the depth of the potential well closest to the particle, and a reduction of its stopping power. Even for a particle moving in the center of the slab, we observe nonlocal effects in the induced potential and the stopping power due to reduction of the slab thickness, which arise from the gradient correction in the quantum hydrodynamic model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Electrodynamic boundary conditions for planar arrays of thin magnetic elements

Approximate electrodynamic boundary conditions are derived for an array of dipolarly coupled magnetic elements. It is assumed that the elements' thickness is small compared to the wavelength of an electromagnetic wave in a free space. The boundary conditions relate electric and magnetic fields existing at the top and bottom sides of the array through the averaged uniform dynamic magnetization of the array. This dynamic magnetization is determined by the collective dynamic eigen-excitations (spin wave modes) of the array and is found using the external magnetic susceptibility tensor. The problem of oblique scattering of a plane electromagnetic wave on the array is considered to illustrate the use of the derived boundary conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗