Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “multiscale analysis”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 541 records · Page 30

Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks

We present a combined in silico and experimental study on the extraction of furfural and 5-hydroxymethylfurfural (HMF) in aqueous–organic biphasic systems. We predict the liquid–liquid equilibria and furfural/HMF partition coefficients of over 2200 water-organic biphasic systems using the multiscale COSMO-RS model and measure experimentally single-component (furfural) and mixture (furfural and HMF) partition coefficients at room and dehydration reaction-relevant temperatures in 28 solvents. We find the experimental data to be within a factor of 2 from the COSMO-RS predictions. Even though furfural and HMF have chemical similarity, the slight differences in molecular structure render the separation of furfural easier by the supply of more solvents of higher partition coefficient for extraction. We leverage this molecular difference and experimentally demonstrate that with an additional extraction step, using dichloromethane or toluene, we can selectively extract furfural from furfural-HMF mixtures, which can coexist in lignocellulosic biomass dehydration products, despite their partition coefficients being generally correlated. We complement solvent selection criteria for biphasic lignocellulosic biomass processes with a simple mass balance extraction model for determining volume ratios in multistage extraction. Lastly, the molecular nature of the preferential furfural extraction is rationalized using COSMO-RS σ-profile analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the atomistic ensemble of interest. We demonstrate conditions for which backmapped configurations may be reweighted to exactly recover the desired atomistic ensemble. By training separate decoding models for each sidechain type, we develop an algorithm based on normalizing flows and geometric algebra attention to autoregressively propose backmapped configurations for any protein sequence. Critical for reweighting with modern protein force fields, our trained models include all hydrogen atoms in the backmapping and make probabilities associated with atomistic configurations directly accessible. We also demonstrate, however, that reweighting is extremely challenging despite state-of-the-art performance on recently developed metrics and generation of configurations with low energies in atomistic protein force fields. Through detailed analysis of configurational weights, we show that machine-learned backmappings must not only generate configurations with reasonable energies, but also correctly assign relative probabilities under the generative model. These are broadly important considerations in generative modeling of atomistic molecular configurations.

Monroe, Jacob I. [Univ. of Arkansas, Fayetteville,↗

Solvent selection for biphasic extraction of 5-hydroxymethylfurfural via multiscale modeling and experiments

We introduce a comprehensive conceptual framework for selecting solvents for reactive extraction in biphasic organic-water systems and demonstrate it for the separation of HMF (5-hydroxylmethylfurfural), a platform chemical produced in the acid-catalyzed dehydration of hexoses. We first perform in silico screening of ~2500 solvents, from the ADFCRS-2018 database using the ADF COSMO-RS implementation, and classification, based on the solvent partition coefficient. We then determine experimentally the partition coefficients for HMF, fructose, and products of HMF rehydration (levulinic acid (LA), and formic acid (FA)), the mutual water-organic solvent solubilities, and the separation factors in >50 select solvents spanning multiple homologous series at room temperature and a typical reaction temperature with in situ sampling. We find that COSMO-RS is excellent for screening purposes (typical error in most cases within a factor of ~2). Increased temperatures lead to significant reduction in partitioning, and room temperature measurements are clearly inadequate for solvent selection. Upon down selecting classes of solvents based on separation performance, we perform experimental thermal stability and reaction compatibility studies of a small set of solvents at relevant reactive-extraction temperatures. We discover that many substituted phenols exhibit an order-of-magnitude increase in partitioning compared to conventional solvents due chiefly to hydrogen bond interactions and show the necessary stability but retain a significant fraction of water and LA, factors that need to be considered in technoeconomic analysis. In contrast, anilines, aldehydes, and acids are good to excellent regarding separation but incompatible with this specific reaction medium. Furthermore, this multifaceted framework can be extended to other biomass-derived products and processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Vacancy-mediated transport and segregation tendencies of solutes in fcc nickel under diffusional creep: A density functional theory study

The Nabarro-Herring (NH) diffusional creep theory postulates the vacancy-mediated transport of atoms under a stress gradient as the creep mechanism under low-stress and high-temperature conditions. In multicomponent alloys, we premise that this stress-assisted flow of vacancies to and from grain boundaries will produce elemental segregation. An observation of such segregation, validated with theoretical predictions, can provide the necessary experimental evidence for the occurrence of NH creep. Theoretical calculations of the segregation tendencies via analyzing the dominant solute diffusion mechanisms and the difference in diffusivities of the elements are therefore essential. To this end, this study applies density functional theory calculations of migration barriers and solute-vacancy binding energies as input to the self-consistent mean-field theory to assess the vacancy-mediated diffusion mechanisms, transport coefficients, and segregation tendencies of Co, Cr, Mo, Re, Ta, and W solutes in face-centered-cubic Ni. We find Co, Re, and W to be slow diffusers at high temperatures and Cr, Mo, and Ta to be fast diffusers. Further analysis shows that the slow diffusers tend to always enrich at vacancy sinks over a wide range of temperatures. In contrast, the fast diffusers show a transition from depletion to enrichment as the temperature lowers. Furthermore, our analysis of the segregation tendencies under tensile hydrostatic strains shows that slow diffusers are largely unaffected by the strain and favor enrichment. On the other hand, the fast diffusers exhibit high sensitivity to strain and their segregation tendency can transition from depletion to enrichment at a given temperature. Finally, the transport coefficients calculated in this work are expected to serve as input to mesoscale microstructure models to provide a more rigorous assessment of solute segregation under NH creep conditions.

36 MATERIALS SCIENCE↗

Magnetospheric Multiscale Science Mission Profile and Operations

The Magnetospheric Multiscale (MMS) mission and operations are designed to provide the maximum reconnection science. The mission phases are chosen to investigate reconnection at the dayside magnetopause and in the magnetotail. At the dayside, the MMS orbits are chosen to maximize encounters with the magnetopause in regions where the probability of encountering the reconnection diffusion region is high. In the magnetotail, the orbits are chosen to maximize encounters with the neutral sheet, where reconnection is known to occur episodically. Although this targeting is limited by engineering constraints such as total available fuel, high science return orbits exist for launch dates over most of the year. The tetrahedral spacecraft formation has variable spacing to determine the optimum separations for the reconnection regions at the magnetopause and in the magnetotail. In the specific science regions of interest, the spacecraft are operated in a fast survey mode with continuous acquisition of burst mode data. Later, burst mode triggers and a ground-based scientist in the loop are used to determine the highest quality data to downlink for analysis. This operations scheme maximizes the science return for the mission.

Mission Design↗

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na + , Ag + , K + ) were exchanged with Li + , with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na + and Ag + maintaining favorable mobility while K + showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength improvements and the required ion exchange concentration profile. It was shown that a 5% surface exchange concentration can induce ∼0.6 GPa of surface compressive stress using Na + and ∼1.0 GPa of surface compressive stress using Ag + . On the other hand, larger ion exchange species may penalize Li + diffusivity by increasing the activation volume and activation energy. Interestingly, Na + has a negligible penalty on Li-ion diffusivity. The room temperature Li + ion diffusivity is reduced by ∼40% with Ag + ion exchange. Electronic band structure analysis shows no size-dependent change in the bandgap, though Ag + introduces localized defect states near the valence band maximum. This study highlights ion size as a key factor in optimizing LLZO properties, offering a framework to improve the solid-state battery performance.

Jagad, Harsh D. [Brown Univ., Providence, RI (Unit↗

Development of a One-Domain Volume-Averaged Navier–Stokes Solver

The interaction between a high-enthalpy flow and a thermal protection material is inherently multiscale and multiphysics. In conventional aerothermal analyses, the external flow and material response are generally modeled using separate computational domains coupled through boundary conditions at the material surface. Although this approach has supported many practical applications, it requires assumptions about the location and behavior of the interface and may become difficult to apply when material decomposition, internal reactions, and surface recession substantially alter the porous structure. This report presents the development of a one-domain formulation in which the free-fluid and porous-material regions are represented within a single computational domain. The formulation is based on the volume-averaged Navier–Stokes (VANS) equations, derived from the governing equations for reacting, compressible flow and condensed material. Volume averaging transfers the influence of the unresolved material microstructure to the macroscale equations through effective transport properties, interfacial source terms, and dispersion fluxes. Particular attention is given to regions in which porosity and permeability vary rapidly, including the diffuse transition between a porous material and the surrounding fluid. The resulting equations are implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO). The report describes the pressure–velocity coupling strategy used by the solver, examines spatial filtering techniques for deriving effective properties, and evaluates the influence of a smoothly varying interface permeability. Numerical demonstrations include canonical porous-flow configurations, a flow-tube configuration representative of FiberForm® permeability experiments, and the oxidation of a porous carbon material. The purpose of this work is to establish a mathematical and computational foundation for a unified treatment of flow and thermal protection material response. The present formulation is intended to support the progressive inclusion of additional physical processes, including multicomponent transport, finite-rate gas–surface chemistry, pyrolysis, internal oxidation, and material recession. It also provides a framework for connecting pore-scale simulations and microstructural characterization with macroscale aerothermal-response calculations. This report is intended for researchers and engineers working in computational fluid dynamics, porous-media transport, material response, and thermal protection system modeling. It documents both the theoretical development and the initial numerical assessment of the one-domain approach, while identifying the closure of effective and dispersion terms as an important subject for continued investigation.

Ablation↗

Multiscale Electricity Modeling for Evaluating Carbon Capture and Sequestration Technologies (MEME-CCS)

This effort employs and adapts a rigorous multiscale electricity modeling platform at the National Renewable Energy Laboratory (NREL) to evaluate carbon capture and sequestration (CCS) and negative emissions technologies (NET) from the ARPA-E FLECCS program. NREL's modeling platform includes the Regional Energy Deployment System (ReEDS) electric sector capacity expansion model, which projects future electricity generation mixes at sub-state-level resolution that are downscaled to the unit-level to enable hourly, zonal or nodal electricity production cost modeling in the PLEXOS model. The ReEDS-PLEXOS modeling suite is well-established for examining electric sector futures with high renewable energy penetrations, energy storage, electrification, and distributed generation. The key advancement proposed herein utilizes collaboration with CCS experts at the University of Wyoming (U.WY) and the FLECCS technology development teams to create innovative methods for representing CCS and NET in the ReEDS and PLEXOS models. Expanded technology options and new operational parameterizations are integrated into these models to allow an unprecedented combination of scope and resolution for exploring the future of CCS and NET. The resulting capabilities permit wide-ranging scenario analysis to assess CCS and NET deployment under alternative scenarios of CO2 prices and competitiveness of flexible CCS and NET technologies. We demonstrate sample deployment and operational outcomes to show how these models are being used to assess the future potential for FLECCS technologies and their impacts on the U.S. electricity system. These products will help an emerging CCS/NET industry in the United States by providing economics-driven guidance to technology developers while informing policy and investment decisions in the public and private sectors.

capacity expansion↗

Improving High Resolution Offshore Wind Resource Assessments and Forecasts using Observations in the MA/RI Lease Areas

The third Wind Forecast Improvement Project (WFIP3) sought to improve understanding of the physical phenomena in the atmosphere and ocean that dictate the structure and variability of wind and thermodynamic fields within the Marine Atmospheric Boundary Layer (MABL). WFIP3 conducted a comprehensive 18-month observational study over the Northeast U.S. outer continental shelf, a high use coastal zone, using a 3-D multiscale sensor array to highly resolve the temporal, vertical, and horizontal structure of the coupled atmospheric and oceanic boundary layers. Multiple land-based study sites adjacent to the coastal ocean observed surface meteorology and vertical profiles of atmospheric properties via passive infrared and microwave radiometers, active lidars and radars, and radiosondes. At sea, an array of surface flux buoys and two vertical profiling lidar buoys observed both atmospheric and oceanic properties, augmented by land-based oceanographic radar systems and routine ship-based surveys. Intensive observations of the MABL over the ocean was done from an air-sea interaction flux tower and extended deployments of a large barge platform. WFIP3 focused on mesoscale and sub-mesoscale flows -- including sea breezes, low-level jets, low-level clouds, and coastal storms -- and the ability of advanced numerical model parameterizations to represent them within fully coupled oceanic and atmospheric modeling systems and foundational weather forecast models. Numerous critical forecasting phenomena were observed, however the project was terminated prior to the completion of the field observational period and the analysis period.

54 ENVIRONMENTAL SCIENCES↗

MORPHOLOGICAL AND RADIATION DAMAGE INFORMED THERMAL PROPERTY PREDICTION IN SCALED GEOMETRIC DOMAINS

This proposed work has the potential to rewrite the way the nuclear industry investigates new fuel and nuclear material designs. The current rubric of nuclear material design has myriad steps in the process, and while certain physics are modeled accurately, each step must be connected in order to obtain an entire description of the process. At present, neutronic, thermal, microstructural, fission product chemistry and migration, and radiation defect analysis (hereafter referred to together as “combined analysis”) are performed, albeit separately. There is no existing method which combines these physics in an attempt to understand the natural interactions between these phenomena. Consequently, the timeline for design, fabrication, experiment, validation, and licensing can take years. A disruptive approach is required to accelerate the development of new technology. This proposed undertaking creates a validated computational framework, generating a new microscopic-to-macroscopic methodology yielding thermal property predictions for nuclear fuels and materials at an engineering spatial scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Modeling dust mineralogical composition: sensitivity to soil mineralogy atlases and their expected climate impacts

Soil dust aerosols are a key component of the climate system, as they interact with short- and long-wave radiation, alter cloud formation processes, affect atmospheric chemistry and play a role in biogeochemical cycles by providing nutrient inputs such as iron and phosphorus. The influence of dust on these processes depends on its physicochemical properties, which, far from being homogeneous, are shaped by its regionally varying mineral composition. The relative amount of minerals in dust depends on the source region and shows a large geographical variability. However, many state-of-the-art Earth system models (ESMs), upon which climate analyses and projections rely, still consider dust mineralogy to be invariant. The explicit representation of minerals in ESMs is more hindered by our limited knowledge of the global soil composition along with the resulting size-resolved airborne mineralogy than by computational constraints. In this work we introduce an explicit mineralogy representation within the state-of-the-art Multiscale Online Nonhydrostatic AtmospheRe CHemistry (MONARCH) model. We review and compare two existing soil mineralogy datasets, which remain a source of uncertainty for dust mineralogy modeling and provide an evaluation of multiannual simulations against available mineralogy observations. Soil mineralogy datasets are based on measurements performed after wet sieving, which breaks the aggregates found in the parent soil. Our model predicts the emitted particle size distribution (PSD) in terms of its constituent minerals based on brittle fragmentation theory (BFT), which reconstructs the emitted mineral aggregates destroyed by wet sieving. Our simulations broadly reproduce the most abundant mineral fractions independently of the soil composition data used. Feldspars and calcite are highly sensitive to the soil mineralogy map, mainly due to the different assumptions made in each soil dataset to extrapolate a handful of soil measurements to arid and semi-arid regions worldwide. For the least abundant or more difficult-to-determine minerals, such as iron oxides, uncertainties in soil mineralogy yield differences in annual mean aerosol mass fractions of up to ~ 100 %. Although BFT restores coarse aggregates including phyllosilicates that usually break during soil analysis, we still identify an overestimation of coarse quartz mass fractions (above 2 µm in diameter). In a dedicated experiment, we estimate the fraction of dust with undetermined composition as given by a soil map, which makes up ~ 10 % of the emitted dust mass at the global scale and can be regionally larger. Changes in the underlying soil mineralogy impact our estimates of climate-relevant variables, particularly affecting the regional variability of the single-scattering albedo at solar wavelengths or the total iron deposited over oceans. All in all, this assessment represents a baseline for future model experiments including new mineralogical maps constrained by high-quality spaceborne hyperspectral measurements, such as those arising from the NASA Earth Surface Mineral Dust Source Investigation (EMIT) mission.

54 ENVIRONMENTAL SCIENCES↗

Modeling Dust Mineralogical Composition: Sensitivity to Soil Mineralogy Atlases and Their Expected Climate Impacts

Soil dust aerosols are a key component of the climate system, as they interact with short- and long-wave radiation, alter cloud formation processes, affect atmospheric chemistry and play a role in biogeochemical cycles by providing nutrient inputs such as iron and phosphorus. The influence of dust on these processes depends on its physicochemical properties, which, far from being homogeneous, are shaped by its regionally varying mineral composition. The relative amount of minerals in dust depends on the source region and shows a large geographical variability. However, many state-of-the-art Earth system models (ESMs), upon which climate analyses and projections rely, still consider dust mineralogy to be invariant. The explicit representation of minerals in ESMs is more hindered by our limited knowledge of the global soil composition along with the resulting size-resolved airborne mineralogy than by computational constraints. In this work we introduce an explicit mineralogy representation within the state-of-the-art Multiscale Online Nonhydrostatic AtmospheRe CHemistry (MONARCH) model. We review and compare two existing soil mineralogy datasets, which remain a source of uncertainty for dust mineralogy modeling and provide an evaluation of multiannual simulations against available mineralogy observations. Soil mineralogy datasets are based on measurements performed after wet sieving, which breaks the aggregates found in the parent soil. Our model predicts the emitted particle size distribution (PSD) in terms of its constituent minerals based on brittle fragmentation theory (BFT), which reconstructs the emitted mineral aggregates destroyed by wet sieving. Our simulations broadly reproduce the most abundant mineral fractions independently of the soil composition data used. Feldspars and calcite are highly sensitive to the soil mineralogy map, mainly due to the different assumptions made in each soil dataset to extrapolate a handful of soil measurements to arid and semi-arid regions worldwide. For the least abundant or more difficult-to-determine minerals, such as iron oxides, uncertainties in soil mineralogy yield differences in annual mean aerosol mass fractions of up to ∼ 100 %. Although BFT restores coarse aggregates including phyllosilicates that usually break during soil analysis, we still identify an overestimation of coarse quartz mass fractions (above 2 µm in diameter). In a dedicated experiment, we estimate the fraction of dust with undetermined composition as given by a soil map, which makes up ∼ 10 % of the emitted dust mass at the global scale and can be regionally larger. Changes in the underlying soil mineralogy impact our estimates of climate-relevant variables, particularly affecting the regional variability of the single-scattering albedo at solar wavelengths or the total iron deposited over oceans. All in all, this assessment represents a baseline for future model experiments including new mineralogical maps constrained by high-quality spaceborne hyperspectral measurements, such as those arising from the NASA Earth Surface Mineral Dust Source Investigation (EMIT) mission.

Soil dust↗

Properties, Propagation, and Excitation of EMIC Waves Properties, Propagation, and Excitation of EMIC Waves

Electromagnetic ion cyclotron (EMIC) waves (0.1-5 Hz) play an important role in particle dynamics in the Earth's magnetosphere. EMIC waves are preferentially excited in regions where hot anisotropic ions and cold dense plasma populations spatially overlap. While the generation region of EMIC waves is usually on or near the magnetic equatorial plane in the inner magnetosphere, EMIC waves have both equatorial and off-equator source regions on the dayside in the compressed outer magnetosphere. Using field and plasma measurements from the Magnetospheric Multiscale (MMS) mission, we perform a case study of EMIC waves and associated local plasma conditions observed on 19 October 2015. From 0315 to 0810 UT, before crossing the magnetopause into the magnetosheath, all four MMS spacecraft detected long-lasting He(exp +)-band EMIC wave emissions around local noon (MLT = 12.7 - 14.0) at high L-shells (L = 8.8 - 15.2) and low magnetic latitudes (MLAT = -21.8deg - -30.3deg). Energetic (greater than 1 keV) and anisotropic ions were present throughout this event that was in the recovery phase of a weak geomagnetic storm (min. Dst = -48 nT at 1000 UT on 18 October 2015). The testing of linear theory suggests that the EMIC waves were excited locally. Although the wave event is dominated by small normal angles, its polarization is mixed with right- and left-handedness and its propagation is bi-directional with regard to the background magnetic field. The short inter-spacecraft distances (as low as ~15 km) of the MMS mission make it possible to accurately determine the k vector of the waves using the phase difference technique. Preliminary analysis finds that the k vector magnitude, phase speed, and wavelength of the 0.3-Hz wave packet at 0453:55 UT are 0.005 km(exp -1), 372.9 km/s, and 1242.9 km, respectively.

Zhang, Jichun↗

Fast Plasma Instrument for MMS: Simulation Results

Magnetospheric Multiscale (MMS) mission will study small-scale reconnection structures and their rapid motions from closely spaced platforms using instruments capable of high angular, energy, and time resolution measurements. The Dual Electron Spectrometer (DES) of the Fast Plasma Instrument (FPI) for MMS meets these demanding requirements by acquiring the electron velocity distribution functions (VDFs) for the full sky with high-resolution angular measurements every 30 ms. This will provide unprecedented access to electron scale dynamics within the reconnection diffusion region. The DES consists of eight half-top-hat energy analyzers. Each analyzer has a 6 deg. x 11.25 deg. Full-sky coverage is achieved by electrostatically stepping the FOV of each of the eight sensors through four discrete deflection look directions. Data compression and burst memory management will provide approximately 30 minutes of high time resolution data during each orbit of the four MMS spacecraft. Each spacecraft will intelligently downlink the data sequences that contain the greatest amount of temporal structure. Here we present the results of a simulation of the DES analyzer measurements, data compression and decompression, as well as ground-based analysis using as a seed re-processed Cluster/PEACE electron measurements. The Cluster/PEACE electron measurements have been reprocessed through virtual DES analyzers with their proper geometrical, energy, and timing scale factors and re-mapped via interpolation to the DES angular and energy phase-space sampling measurements. The results of the simulated DES measurements are analyzed and the full moments of the simulated VDFs are compared with those obtained from the Cluster/PEACE spectrometer using a standard quadrature moment, a newly implemented spectral spherical harmonic method, and a singular value decomposition method. Our preliminary moment calculations show a remarkable agreement within the uncertainties of the measurements, with the results obtained by the Cluster/PEACE electron spectrometers. The data analyzed was selected because it represented a potential reconnection event as currently published.

Figueroa-Vinas, Adolfo↗

Origin of the injection-dependent emission blueshift and linewidth broadening of III-nitride light-emitting diodes

III-nitride light-emitting diodes (LEDs) exhibit an injection-dependent emission blueshift and linewidth broadening that is severely detrimental to their color purity. By using first-principles multi-scale modeling that accurately captures the competition between polarization-charge screening, phase-space filling, and many-body plasma renormalization, we explain the current-dependent spectral characteristics of polar III-nitride LEDs fabricated with state-of-the-art quantum wells. Our analysis uncovers a fundamental connection between carrier dynamics and the injection-dependent spectral characteristics of light-emitting materials. For example, polar III-nitride LEDs offer poor control over their injection-dependent color purity due to their poor hole transport and slow carrier-recombination dynamics, which forces them to operate at or near degenerate carrier densities. Designs that accelerate carrier recombination and transport and reduce the carrier density required to operate LEDs at a given current density lessen their injection-dependent wavelength shift and linewidth broadening.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Advancement of Entry System Modeling to Support Exploration of Giant Planets

This paper describes NASA’s efforts to advance entry system modeling and simulation capabilities to support future exploration of Giant planets. The Giant planets are key destinations of interest to the planetary science community for their potential to provide insight into the formation and evolution of our Solar System, as well as extrasolar planetary systems. To date, the Galileo atmospheric probe is the only purpose-built entry probe to a Giant planet. Post-flight analysis of Galileo’s performance showed that there was significant recession of the thermal protection system (TPS), well beyond what was anticipated on the flank, and this was due in part to insufficiently accurate capability for estimating the flight environment and TPS response. While Galileo ultimately survived its flight, the example serves to highlight the great challenge of designing successful missions for environments that are poorly understood or where models have not yet been validated. An important means to reduce mission risks is the incorporation of physics-based modeling with well-quantified uncertainties. The emphasis on physics-based modeling – in contrast to empirically-driven models – is motivated by the fact that it is impossible to completely replicate entry environments through ground tests and, therefore, extrapolation to the flight environment is required. Basing analysis in fundamental physics removes the bias of ground test limitations, though one must then be careful to properly characterize model inputs, simplifying assumptions, and the limits wherein the model is valid. NASA’s Entry Systems Modeling (ESM) Project is tasked with investigating such considerations for planetary science missions across the Solar System, and in recent years has begun to do so for Giant planets. The most distinctive features of the Giant planets, from an entry system perspective, are the atmospheres composed primarily of hydrogen and helium. The entry velocities of proposed missions are generally very large and can therefore be expected to result in significant convective and radiative heating generated by the vehicle’s shock layer. Yet thermochemical behavior of the hydrogen-helium system is not well understood under such conditions. The ESM project is leading efforts to develop accurate thermochemical databases based on state-of-the-art measurements in the Electric Arc Shock Tube and detailed computational chemistry. The large heat fluxes anticipated by missions has driven interest in new TPS materials, in particular woven materials, which may be enabling but have never been flown before. Consequently, multiscale models are in development to describe properties and performance of the materials from micro- to system-scale. The goal is to not only provide accurate thermal response but also to inform thermostructural reliability predictions for extreme entries. Additionally, new computational models have been developed to evaluate performance of non-destructive evaluation techniques which are vital to establishing acceptance of systems to be free of manufacturing faults like material cracking, voids, and debonding. Finally, in the area of guidance and control, aerocapture has been shown conceptually to provide a number of mission benefits, including reducing transit time and increasing payload fraction. The ESM project is building a launch-to-landing trajectory simulation capability to enable detailed studies of aerocapture maneuvers in the context of Giant planets missions. The final presentation and paper will describe each of these topics in detail, including discussion of specific gaps and the technical approach to solving them. In addition, the final paper will briefly discuss ongoing coordination between ESM project work and an ESA-funded technology development activity comprised of validation testing in the Oxford T6, IRS PWK and IST ESTHER tunnels, as well as state-to-state modeling of the shock layer to better represent non-Boltzmann energy distributions leading to non-equilibrium radiation.

Entry systems↗

Conservation of model degraded pine wood with selected organosilicons studied by XFM and nanoindentation

Previous research found that some organosilicon treatments proved effective in stabilizing waterlogged wood dimensions during drying. The present research aimed to determine the mechanism of wood stabilization by these chemicals to understand their mode of action. Here, the study used chemically (ChP) and biologically degraded (BP) model Scots pine wood treated with Methyltrimethoxysilane (MTMS), (3-Mercaptopropyl) trimethoxysilane (MPTMS), or 1,3-Bis(diethylamino)-3-propoxypropanol)-1,1,3,3-tetramethyldisiloxane (DEAPTMDS). Synchrotron-based X-ray fluorescence microscopy (XFM) was used to investigate the penetration of organosilicons into the wood cellular structure and cell walls, and nanoindentation was used to study the mechanical properties of the treated wood cell walls. All treatments resulted in high volumetric anti-shrink efficiency (ASE V ) values of 74-82%, except for MTMS-treated ChP with an ASE V of 52%. The multiscale XFM results revealed that all applied organosilicons penetrated throughout the whole wooden blocks and deposited in both cell lumina and cell walls. The retention of all applied organosilicons was highest in BP wood, and so was the dimensional stabilization effect. MTMS-treated ChP had the lowest measured cell wall infiltration, which likely contributed to its lower ASE v . DEAPTMDS treatments plasticized the cell walls and resulted in lowered nanoindentation elastic modulus (E s NI ) and hardness (H) for all types of wood. MTMS and MPTMS had modest effects on cell wall mechanical properties, and the effect depended on the type of wood. The final effect of organosilicon treatment on the dimensional wood stabilization and mechanical properties of wood cell walls depended not only on the type of the applied organosilicon but also the type of wood degradation. This means that the treatment cannot be considered universal, and specific approaches are needed for the conservation of individual wooden objects. Although some mechanisms are now better understood, such as the need for organosilicons to infiltrate the cell walls and the plasticizing effect of DEAPTMDS, other aspects will benefit from a more detailed analysis of the molecular interactions between organosilicons and wood polymers.

59 BASIC BIOLOGICAL SCIENCES↗

HelioSwarm: The Swarm is the Observatory

HelioSwarm will transform our understanding of space plasma turbulence by being the first-of-its-kind simultaneous, multiscale observatory comprising multiple spacecraft. HelioSwarm was competitively selected under the Heliophysics Explorers Program 2019 Medium-Class Explorer (MIDEX) Announcement of Opportunity. The central powered-ESPA hub spacecraft is co-orbited by eight SmallSat Node spacecraft, together moving through a High Earth Orbit to obtain data in various solar wind regimes. The mission architecture is that of hub-and-spoke, with the larger hub serving as a communications relay between the nodes and DSN. Mission operations, management, and technical oversight are provided by NASA Ames Research Center; the spacecraft are provided by Northrop Grumman and BCT. The instrument suite includes foreign-contributed instruments and U.S. ones, all under the oversight of University of New Hampshire (which is also the Principal Investigator’s home institution and Science Operations Center). The mission timeline from launch through conclusion of the one-year science mission is provided along with a summarized concept of operations, with particular emphasis on placing the nodes in their proper relative orbit loops to form the geometry needed for science collection at apogee. A brief discussion of how a combination of legacy tools and custom-created swarm analysis tools are used to design the swarm and sort and visualize the collected science data and telemetry in context is provided. Finally, an exploration of the pathfinding nature of HelioSwarm and some implications for future large scientific swarms is offered.

Heliophysics↗