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DOE OSTI2020

Protected helical transport in magnetically doped quantum wires: Beyond the one-dimensional paradigm

One-dimensional (1D) quantum wires, which are functionalized by magnetic ad-atoms, can host ballistic helical transport. Helicity protects transport from an undesirable influence of material imperfections and makes the magnetically doped wire very promising elements for nanoelectronics and spintronics. However, fabricating purely 1D conductors is experimentally very challenging and not always feasible. In this paper, we show that the protected helical transport can exist even inquasi-1D wires. We model the quasi-1D magnetically doped wire as two coupled dense 1D Kondo chains. Each chain consists of itinerant electrons interacting with localized quantum magnetic moments - Kondo impurities. We have analyzed the regimes of weak-, intermediate- and strong inter-chain coupling and found conditions necessary for the origin of the aforementioned protected transport. Our results give a push for experimental realizations of the helical states in magnetically doped wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Extended Modeling of DOE Sealed Canisters with Updated Chemistry Models

Road-ready and final disposition packaging configurations for the advanced test reactor (ATR) fuel currently specifies storage within helium backfilled DOE sealed standard canisters. The aluminum cladding of the ATR fuel contains an oxyhydroxide layer of boehmite/bayerite that generates hydrogen when subjected to irradiation. Understanding the effect of this hydrogen buildup over time to important for long term storage considerations. Previous modeling efforts have built a coupled CFD-chemical model to simulate the temperature gas phase concentrations within the DOE sealed standard canisters. These models have coupled the temperature conditions to both the gas phase radiolysis chemistry and the surface chemistry associated with the oxyhydroxide layer. The previous iteration of the model utilized constant G-values for the hydrogen generation a 50-year period. This new iteration of the model utilizes new experimental data to update the hydrogen generation rate, as well as increase the simulated time to a 200-year period. Given the half-life assumed for the primary Cs-137 isotope responsible for gamma radiation in the ATR spent fuel, the 200-year period decreases the decay heat and dose rate of the spent fuel by a factor of 100, which combined with the updated chemistry substantially decreases new hydrogen generation. Continued experimental work has identified trends for aluminum surrogate samples with oxyhydroxide layers for tests done at higher dose rates. At low initial doses a fast generation rate of hydrogen occurs which starts to roll over to a lower generation as the total dose applied increase. A small-scale chemical model was built to replicate as mini-canister surrogate system at SRNL as well as for the smaller capsule tests performed at INL. A variety of chemical models to capture this effect were tested, and a back reaction of H radical absorbing onto the surface, or inhibition of the reaction by significant H 2 cover gas were both able to fit both the mini-canister and the small capsule test data. Both kinetic fits were used to generate data from the new 200-year simulation. As additional experiments continue, the kinetic fits may be adjusted to adapt to new data. However, updated data shows that hydrogen atmosphere has little effect on actual generation data, so the model was reverted to use a star-stepped G-value for low-dose and high-dose regions. For the undried fuel case, the three models differ significantly with an end concentration of 1% for back reaction, 4.2% for inhibition, and 13.1% for constant G-value for the nominal scenario. For the dried fuel case, the nominal cases showed end concentrations of 0.23% for back reaction, 1.9% for inhibition, and 4.2% for const G-value for the nominal scenario. For the constant G-value case that is less conservative than the other two, the pressure for undried fuel increases to 1.94 atm over 200 years for the nominal case and 2.11 atm for the high decay heat case. The total hydrogen concentration after 200 years is 4.92% for the low decay heat case and 27.4% for the high decay heat case for undried fuel and is 1.4% and 9.6% for low and high decay heat fuel for the dried fuel case. If small amount of residual air is present, the potential for nitric acid formation of 595, 1568, and 2816 ppm for the lower, nominal, and upper fuel decay heat can occur. At long-term timeframes no significant shift in major species present occurs, so no appreciable amount of oxygen is present in the system. The continued rate of hydrogen generation in the canister occurs at an increase of 0.04% by mole over the final 10 years. Increasing the model range out to 1000 years continues to drop the hydrogen generation rate through decreasing dose rate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Modeling DOE Standard Canister Configurations with Updated Surface Chemistry

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Plasma Assisted Catalytic Conversion of Carbon Dioxide (CO2) and Propane to Propylene and Carbon Monoxide (CO)

Presented at the NETL Project Review Meetings in 2022, the presentation summary includes the following status updates: -Feasibility of the CO2-ODH reaction with plasma demonstrated at much lower temperatures than conventional processes -Presence of CO2 enhances propane conversion in the plasma reactor -Ce doped, 5 wt.%/CexZr1-xO2 catalyst demonstrated enhanced selectivity and stability for propylene production via CO2-ODH process under thermal conditions -Comprehensive characterization coupled with designed catalytic experiments identified Cr3+ as the active site CO2-ODH proceeds via dehydrogenation route -Coke formation, which causes catalyst deactivation, inhibited by both Ce and CO2

Zhou, S. James↗

DOE OSTI2023

CompLaB v1.0: a scalable pore-scale model for flow, biogeochemistry, microbial metabolism, and biofilm dynamics

Abstract. Microbial activity and chemical reactions in porous media depend on the local conditions at the pore scale and can involve complex feedback with fluid flow and mass transport. We present a modeling framework that quantitatively accounts for the interactions between the bio(geo)chemical and physical processes and that can integrate genome-scale microbial metabolic information into a dynamically changing, spatially explicit representation of environmental conditions. The model couples a lattice Boltzmann implementation of Navier–Stokes (flow) and advection–diffusion-reaction (mass conservation) equations. Reaction formulations can include both kinetic rate expressions and flux balance analysis, thereby integrating reactive transport modeling and systems biology. We also show that the use of surrogate models such as neural network representations of in silico cell models can speed up computations significantly, facilitating applications to complex environmental systems. Parallelization enables simulations that resolve heterogeneity at multiple scales, and a cellular automaton module provides additional capabilities to simulate biofilm dynamics. The code thus constitutes a platform suitable for a range of environmental, engineering and – potentially – medical applications, in particular ones that involve the simulation of microbial dynamics.

58 GEOSCIENCES↗

NASA NTRS1977

Inert gas thrusters

Inert gases, particularly argon and xenon, are of interest as possible alternatives to the usual electric thruster propellants of mercury and cesium. Hollow cathode data were obtained for a wide range of operating conditions. Some test conditions gave plasma coupling voltages at or below the sputtering threshold, hence should permit long operating lifetimes. All observations of hollow cathode operation were consistent with a single theory of operation, in which a significant amount of the total electron emission is from localized areas within the orifice. This mode of emission is also supported by scanning electron microscope photographs that indicate local temperatures at or near the melting temperature of the tungsten tip. Experimental hollow cathode performance was correlated for two orifice diameters, three inert gas propellants, and a range of flow rates for each propellant. The basic theory for the production of doubly ionized argon and xenon was completed. Experimental measurements of the doubly ionized fraction agree with theory within about plus or minus 20 percent. High voltage isolators were studied for the propellant feed line. The breakdown voltage per segment ranged from 300 to over 500 V with argon.

Kaufman, H. R.↗

NASA NTRS2003

Nonlinear Flutter Aspects of the Flexible HSCT Semispan Model

The nonlinear aspects that lead to the flutter of an High-Speed Civil Transport (HSCT) Flexible Semispan Model are analyzed. A hierarchy of spectral moments was used to determine the characteristics of the aerodynamic loading and structural strains and motions. The results show that the frequency of the bending motion of the wing varied significantly as the Mach number was increased between 0.90 and 0.97. Examination of the pressure coefficients in terms of mean value and fluctuations showed that the flow characteristics over the wing changed significantly around a Mach number of 0.97. A strong shock was identified near the trailing edge. Nonlinear analysis of the pressure fluctuations, under these conditions, showed nonlinear coupling involving low-frequency components at pressure locations where the mean value was at a local minimum. This shows that the aerodynamic forces acting on the model had nonlinearly coupled frequency components. The results presented here show how nonlinear analysis tools can be used to identify nonlinear aspects of the flutter phenomenon which are needed in the validation of nonlinear computational methodologies. Keywords: Nonlinear aeroelasticity, Flutter, Bispectrum.

Hajj, Muhammad R.↗

NASA NTRS2005

The SMART Theory and Modeling Team: An Integrated Element of Mission Development and Science Analysis

When targeting physical understanding of space plasmas, our focus is gradually shifting away from discovery-type investigations to missions and studies that address our basic understanding of processes we know to be important. For these studies, theory and models provide physical predictions that need to be verified or falsified by empirical evidence. Within this paradigm, a tight integration between theory, modeling, and space flight mission design and execution is essential. NASA's Magnetospheric MultiScale (MMS) mission is a pathfinder in this new era of space research. The prime objective of MMS is to understand magnetic reconnection, arguably the most fundamental of plasma processes. In particular, MMS targets the microphysical processes, which permit magnetic reconnection to operate in the collisionless plasmas that permeate space and astrophysical systems. More specifically, MMS will provide closure to such elemental questions as how particles become demagnetized in the reconnection diffusion region, which effects determine the reconnection rate, and how reconnection is coupled to environmental conditions such as magnetic shear angles. Solutions to these problems have remained elusive in past and present spacecraft missions primarily due to instrumental limitations - yet they are fundamental to the large-scale dynamics of collisionless plasmas. Owing to the lack of measurements, most of our present knowledge of these processes is based on results from modern theory and modeling studies of the reconnection process. Proper design and execution of a mission targeting magnetic reconnection should include this knowledge and have to ensure that all relevant scales and effects can be resolved by mission measurements. The SMART mission has responded to this need through a tight integration between instrument and theory and modeling teams. Input from theory and modeling is fed into all aspects of science mission design, and theory and modeling activities are tailored to SMART needs during mission development and science analysis. In this presentation, we will present an overview of SMART theory and modeling team activities. In particular, we will provide examples of science objectives derived from state-of-the art models, and of recent research results that continue to be utilized in SMART mission development.

Hesse, Michael↗

NASA NTRS2008

Parameter Estimation of Lateral Spacecraft Fuel Slosh

Predicting the effect of fuel slosh on the attitude control system of a spacecraft or launch vehicle is a very important and challenging task. Whether the spacecraft is spinning or moving laterally, the dynamic effect of the fuel slosh helps determine whether the spacecraft will remain on its intended trajectory. Three categories of slosh can be caused by launch vehicle or spacecraft maneuvers when the fuel is in the presence of an acceleration field. These are bulk-fluid motion, subsurface wave motion (currents), and free-surface slosh. Each of these slosh types has a periodic component defined by either a spinning or a lateral motion. For spinning spacecraft, all three types of slosh can greatly affect stability. Bulk-fluid motion and free-surface slosh can affect the lateral-slosh characteristics. For either condition, an unpredicted coupled resonance between the spacecraft and its onboard fuel could threaten a mission. This ongoing research effort seeks to improve the accuracy and efficiency of modeling techniques used to predict these types of fluid motions for lateral motion. Particular efforts focus on analyzing the effects of viscoelastic diaphragms on slosh dynamics.

Sudermann, James E.↗

NASA NTRSDate not supplied

A Combined CFD/Material Response Analysis of 3MDCP Arcjet Experiments

The Mars Sample Return Earth Entry System (MSR-EES) project has selected 3-D Woven Mid-Density Carbon Phenolic (3MDCP) as the baseline thermal protection system (TPS) material for the capsule that will return Martian soil samples to Earth sometime in the 2030’s. A series of experiments in the NASA Ames AHF and IHF arcjets will be used to characterize the performance of 3MDCP and to develop and refine material response models for it. The test objectives for these experiments include obtaining in-depth and surface temperature data, mass loss and surface recession measurements, and char depth measurements. To provided pre- and post-test support for the arcjet experiments, a combined CFD/material response was performed using the DPLR and Icarus code. Pre-and post-test analysis on the 3MDCP arcjet experiments was performed using the DPLR CFD and Icarus material response codes. The codes were not tightly coupled, but boundary condition data required by Icarus (e.g., heat transfer coefficients and surface pressures), were extracted from the CFD solutions. This poster shows comparisons between DPLR/Icarus and the experimental data taken during arcjet experiment AHF-348 where 4-inch diameter iso-q models made from 3MDCP were tested in the 12-inch nozzle of the AHF arcjet. This poster also includes a top-level overview of the CFD/material response arcjet simulation process. Best-practices for running CFD solutions of arcjet experiments including how to determine the inflow conditions for the CFD solution from the arc heater settings are discussed. The required inputs to the material response solver are presented, as well as a discussion of how they can be extracted from the CFD solution.

thermal protection systems↗

NASA NTRS2022

Climate Change-Induced Peatland Drying in Southeast Asia

When organic peat soils are sufficiently dry, they become flammable. In Southeast Asian peatlands, widespread deforestation and associated drainage create dry conditions that, when coupled with El Niño-driven drought, result in catastrophic fire events that release large amounts of carbon and deadly smoke to the atmosphere. While the effects of anthropogenic degradation on peat moisture and fire risk have been extensively demonstrated, climate change impacts to peat flammability are poorly understood. These impacts are likely to be mediated primarily through changes in soil moisture. Here, we used neural networks (trained on data from the NASA Soil Moisture Active Passive satellite) to model soil moisture as a function of climate, degradation, and location. The neural networks were forced with regional climate model projections for 1985–2005 and 2040–2060 climate under RCP8.5 forcing to predict changes in soil moisture. We find that reduced precipitation and increased evaporative demand will lead to median soil moisture decreases about half as strong as those observed during recent El Niño droughts in 2015 and 2019. Based on previous studies, such reductions may be expected to accelerate peat carbon emissions. Our results also suggest that soil moisture in degraded areas with less tree cover may be more sensitive to climate change than in other land use types, motivating urgent peatland restoration. Climate change may play an important role in future soil moisture regimes and by extension, future peat fire in Southeast Asian peatlands.

VIIRS↗

NASA NTRS2023

Using Orbiting Carbon Observatory-2 (OCO-2) column CO2 retrievals to rapidly detect and estimate biospheric surface carbon flux anomalies

The global carbon cycle is experiencing continued perturbations via increases in atmospheric carbon concentrations, which are partly reduced by terrestrial biosphere and ocean carbon uptake. Greenhouse gas satellites have been shown to be useful in retrieving atmospheric carbon concentrations and observing surface and atmospheric CO2 seasonal-to-interannual variations. However, limited attention has been placed on using satellite column CO2 retrievals to evaluate surface CO2 fluxes from the terrestrial biosphere without advanced inversion models at low latency. Such applications could be useful to monitor, in near real time, biosphere carbon fluxes during climatic anomalies like drought, heatwaves, and floods, before more complex terrestrial biosphere model outputs and/or advanced inversion modelling estimates become available. Here, we explore the ability of Orbiting Carbon Observatory-2 (OCO-2) column-averaged dry air CO2 (XCO2) retrievals to directly detect and estimate terrestrial biosphere CO2 flux anomalies using a simple mass-balance approach. An initial global analysis of surface–atmospheric CO2 coupling and transport conditions reveals that the western US, among a handful of other regions, is a feasible candidate for using XCO2 for detecting terrestrial biosphere CO2 flux anomalies. Using the CarbonTracker model reanalysis as a test bed, we first demonstrate that a well-established mass-balance approach can estimate monthly surface CO2 flux anomalies from XCO2 enhancements in the western United States. The method is optimal when the study domain is spatially extensive enough to account for atmospheric mixing and has favorable advection conditions with contributions primarily from one background region. We find that errors in individual soundings reduce the ability of OCO-2 XCO2 to estimate more frequent, smaller surface CO2 flux anomalies. However, we find that OCO-2 XCO2 can often detect and estimate large surface flux anomalies that leave an imprint on the atmospheric CO2 concentration anomalies beyond the retrieval error/uncertainty associated with the observations. OCO-2 can thus be useful for low-latency monitoring of the monthly timing and magnitude of extreme regional terrestrial biosphere carbon anomalies.

Andrew F. Feldman↗

NASA NTRS2023

Formation of the Lyman Continuum during Solar Flares

The Lyman continuum (LyC; <911.12 Å) forms at the top of the chromosphere in the quiet Sun, making LyC a powerful tool for probing the chromospheric plasma during solar flares. To understand the effects of nonthermal energy deposition in the chromosphere during flares, we analyzed LyC profiles from a grid of field-aligned radiative-hydrodynamic models generated using the RADYN code as part of the F-CHROMA project. The spectral response of LyC, the temporal evolution of the departure coefficient of hydrogen, b 1 , and the color temperature, T c , in response to a range of nonthermal electron distribution functions, were investigated. The LyC intensity was seen to increase by 4–5.5 orders of magnitude during solar flares, responding most strongly to the nonthermal electron flux of the beam. Generally, b 1 decreased from 10 2 –10 3 to closer to unity during solar flares, indicating a stronger coupling to local conditions, while T c increased from 8–9 to 10–16 kK. T c was found to be approximately equal to the electron temperature of the plasma when b1 was at a minimum. Both optically thick and optically thin components of LyC were found to be in agreement with the interpretation of recent observations. The optically thick layer forms deeper in the chromosphere during a flare compared to quiescent periods, whereas the optically thin layers form at higher altitudes due to chromospheric evaporation, in low-temperature, high-density regions propagating upward. We put these results in the context of current and future missions.

Solar flares↗

DOE OSTI2024

Transport of Highly Volatile Gases Related to Noble Gases and Tritium in the MSRE

This study aims to comprehend mass transfer in the closed-loop circulation of highly volatile gases, including noble gases and tritium. We explore the impact of steady-state xenon-135 and tritium on the MSRE and reveal their isotopic distributions using online noble gas stripping of fuel salts. The MSRE was engineered to extract fission product gases from fuel salts and efficiently eliminate inert gases with the help of helium bubbles within a circulating fuel pump. These reactors introduce significant theoretical challenges in estimating interfacial area and mass transfer coefficients, crucial for modeling mass transfer processes. An essential component of our analysis is the mass transfer coefficient. These coefficients are important for understanding how radionuclides move during various phase transitions within a nuclear reactor. Xenon-135 and tritium are found in both liquid and gas phases within the reactor system. In the liquid phase, they dissolve in molten salts, while in the gas phase, they manifest as bubbles. These elements have significant adverse effects on reactor operation due to their strong neutron absorption properties, influencing both safety and performance. The Mole code, which predicts the behavior of chemical species under steady-state conditions, facilitates multiphysics coupling with Griffin to update species distributions and address inherent MSR safety.

Lee, Kyoung↗

DOE OSTI2023

Computational Study on the Effect of Thermal Boundary Conditions and Axial Aspect Ratio on Catalytic Oxidative Coupling of Methane

Packed-bed reactor models with a large reactor-diameter-to-particle-diameter ratio (N > 10) are commonly used in catalysis research. Their use is underpinned by strong simplifying assumptions including unidirectional plug flow, negligible radial gradients, small axial diffusion, and isothermal operation. However, the complex exothermic–endothermic nature of reactions like oxidative coupling of methane (OCM) coupled with heat transfer from the catalyst surface and convective heat losses from the reactor wall provides an interesting case study to evaluate packed-bed assumptions and understand axial and radial temperature variations that may impact conversion and selectivity. This computational study investigates the effect of thermal boundary conditions on catalyst performance in laboratory OCM reactors (N = ~13) through computational fluid dynamics (CFD) simulation. Further, the 1-D model typically used for modeling plug flow reactors assumes negligible radial temperature and species concentration gradients. This assumption is evaluated for OCM reactors over a range of geometric axial aspect ratios, defined as the reactor length divided by the diameter, comparing the 1-D with 3-D CFD results. 1-D model predictions of catalyst performance start to deviate from the 3-D model predictions as the axial aspect ratio decreases, specifically as diameter increases at constant length. In the work, the 1-D model assumption is only found to be valid for axial aspect ratios higher than 1.6, a result considered to be relevant for all exothermic catalytic reactors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Numerical Investigation of Combustor-Turbine Interactions with a Two-Stage High-Pressure Turbine Including Cooling Airflows

Combustor–turbine interactions (CTIs) are investigated by performing three-dimensional unsteady simulations using a realistic combustor and high-pressure turbine (HPT) configurations from the Energy Efficient Engine (E3) program. To understand CTIs, we compare the numerically predicted flow fields from single-component simulations (Step 1: the combustor + the first-stage stator of turbine; Step 2: the two-stage HPT imposing the time-averaged flow solution from Step 1 as the inflow boundary condition) and a fully coupled combustor–turbine simulation (Step 3) at the sea-level takeoff (SLTO) condition. In addition to three previous simulations where the cooling airflows inside the HPT had been neglected for all Step 1, Step 2, and Step 3, two new simulations of Step 2 and Step 3 take into account the cooling airflows using the source team approach. In this approach, to mimic the cooling airflows, we impose the source term at a specific area of a cooling airflow hole at the solid surfaces without making a mesh of each hole. The objective of this study is twofold. One is to investigate the effect of the presence of the cooling airflows on the aerodynamics of the combustor and HPT as well as the HPT performance. The second is to perform a detailed comparison among the calculated flowfields by two different numerical schemes, the central-difference with the standard Jameson–Schmidt–Turkel (CD-JST) scheme and the AUSM scheme. There is a noticeable difference in the hot-streak distributions at the first-stage stator. In addition, depending on the choice of the numerical scheme and the presence of the cooling airflows, an occurrence of shock waves appearing at the first-stage stator is greatly influenced. Thus, this has a noticeable impact on the HPT performance. It is shown that the estimated turbine efficiencies from Step 3 are about 7 % less than the ones from Step 2.

Combustor-turbine interaction↗

DOE OSTI2023

Coupled effects of future rainfall and land use on urban stormwater drainage system in Tampa, Florida (USA)

Future rainfall and land use are two important factors for flood management since they both directly and indirectly affect the functionality and performance of urban stormwater drainage infrastructures. Although some studies have already examined the coupled effects of future rainfall and land use conditions, they have not concluded how such effects on both surface runoff and flood areas would change with regional surface elevation variation and infrastructure conditions. This paper analyzed the coupled effects of future rainfall and land use on urban drainage systems in terms of surface runoff quantity and flood area changes using EPA SWMM. Future downscaled and bias-corrected precipitation projections for 2040–2060 and 2080–2099 from “Downscaled CMIP3 and CMIP5 Climate and Hydrology Projections” Archive and future land use for 2050 s and 2090 s from EPA ICLUS project were used for the City of Tampa in Florida (USA). It was shown that potential runoff volume and flood area changes ranged from –40% to 160%, and –40% to 400% due to rainfall change, while potential changes induced by land use change ranged from 0% to 3.5%, and 0% to 18% respectively. Additionally, this study examined the coupled effects of future rainfall and land use changes on flood area variations, considering the capacity of drainage infrastructure and elevation variation of study site. Results showed that flood area variations are not solely influenced by runoff quantity changes due to the two external drivers, but also by other factors. Specifically, in low-relief areas with inadequate drainage infrastructure and less elevation variation, these two drivers have no additive effects on the percentage of flood area changes. In contrast, in areas with adequate drainage infrastructure and greater surface elevation variation, there are additive effects from rainfall and land use changes on flood area expansions. These findings have important implications for stakeholders involved in city planning and flooding control, particularly for urban areas facing future precipitation and urbanization challenges.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1978

The coupling of Alfven and compressional waves

The article studies the hydromagnetic wave propagation characteristics in a mixture of cold and hot plasma in the presence of an inhomogeneous magnetic field. Electron and ion distribution functions with a temperature anisotropy and a density gradient are used to obtain the dispersion equation by solving the Vlasov equation and Maxwell equations. From the solutions of the dispersion equation we find that the Alfven waves can couple to unstable drift mirror waves under certain conditions. The polarization of the coupled waves is studied for varying parameters of temperature anisotropy and the cold to hot density ratio. From detailed comparison of the theoretical results with the low-frequency wave properties observed in the magnetosphere we propose that the storm-associated magnetic field oscillations with periods of 100-600 s might be caused by the coupling of Alfven waves and the unstable drift mirror waves.

Lin, C. S.↗