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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Relating the temporal change observed by AIRSAR to surface and canopy properties of mixed conifer and hardwood forests of northern Michigan

The mixed hardwood and conifer forests of northern Michigan were overflown by a 3-frequency airborne imaging radar in Apr. and Jul. 1990. A set of 10 x 10 km test sites near the University of Michigan Biological Station at Douglas Lake and within the Hiawatha National Forest in the upper peninsula of Michigan contained training stands representing the various forest species typical of forest communities across the ecotone between the coniferous boreal forest and mid-latitude hardwood and coniferous forests. The polarimetric radar data were externally calibrated to allow interdate comparisons. The Apr. flight was prior to bud-break of deciduous species and patchy snowcover was present. The Jul. flights occurred during and 2 days after heavy rain showers, and provide a unique opportunity to examine the differences in radar backscatter attributable to intercepted precipitation. Analyses show that there are significant changes in backscattering between biophysically dissimilar forest stands on any given date and also between dates for a given forest stand. These differences in backscattering can be related to moisture properties of the forest floor and the overlying canopy and also to the quantity and organizational structure of the above-ground biomass.

Dobson, M. Craig↗
NASA NTRS2007

Theorizing Land Cover and Land Use Change: The Peasant Economy of Colonization in the Amazon Basin

This paper addresses deforestation processes in the Amazon basin. It deploys a methodology combining remote sensing and survey-based fieldwork to examine, with regression analysis, the impact household structure and economic circumstances on deforestation decisions made by colonist farmers in the forest frontiers of Brazil. Unlike most previous regression-based studies, the methodology implemented analyzes behavior at the level of the individual property. The regressions correct for endogenous relationships between key variables, and spatial autocorrelation, as necessary. Variables used in the analysis are specified, in part, by a theoretical development integrating the Chayanovian concept of the peasant household with spatial considerations stemming from von Thuenen. The results from the empirical model indicate that demographic characteristics of households, as well as market factors, affect deforestation in the Amazon. Thus, statistical results from studies that do not include household-scale information may be subject to error. From a policy perspective, the results suggest that environmental policies in the Amazon based on market incentives to small farmers may not be as effective as hoped, given the importance of household factors in catalyzing the demand for land. The paper concludes by noting that household decisions regarding land use and deforestation are not independent of broader social circumstances, and that a full understanding of Amazonian deforestation will require insight into why poor families find it necessary to settle the frontier in the first place.

Caldas, Marcellus↗
NASA NTRS2016

NASA's Hydrogen Outpost: The Rocket Systems Area at Plum Brook Station

"There was pretty much a general knowledge about hydrogen and its capabilities," recalled former researcher Robert Graham. "The question was, could you use it in a rocket engine? Do we have the technology to handle it? How will it cool? Will it produce so much heat release that we can't cool the engine? These were the questions that we had to address." The National Aeronautics and Space Administration's (NASA) Glenn Research Center, referred to historically as the Lewis Research Center, made a concerted effort to answer these and related questions in the 1950s and 1960s. The center played a critical role transforming hydrogen's theoretical potential into a flight-ready propellant. Since then NASA has utilized liquid hydrogen to send humans and robots to the Moon, propel dozens of spacecraft across the universe, orbit scores of satellite systems, and power 135 space shuttle flights. Rocket pioneers had recognized hydrogen's potential early on, but its extremely low boiling temperature and low density made it impracticable as a fuel. The Lewis laboratory first demonstrated that liquid hydrogen could be safely utilized in rocket and aircraft propulsion systems, then perfected techniques to store, pump, and cleanly burn the fuel, as well as use it to cool the engine. The Rocket Systems Area at Lewis's remote testing area, Plum Brook Station, played a little known, but important role in the center's hydrogen research efforts. This publication focuses on the activities at the Rocket Systems Area, but it also discusses hydrogen's role in NASA's space program and Lewis's overall hydrogen work. The Rocket Systems Area included nine physically modest test sites and three test stands dedicated to liquid-hydrogen-related research. In 1962 Cleveland Plain Dealer reporter Karl Abram claimed, "The rocket facility looks more like a petroleum refinery. Its test rigs sprout pipes, valves and tanks. During the night test runs, excess hydrogen is burned from special stacks in the best Oklahoma oil field tradition." Besides the Rocket Systems Area, Plum Brook Station also included a nuclear test reactor, a large vacuum tank, a hypersonic wind tunnel, and a full-scale upper-stage rocket stand. The Rocket Systems Area operated from 1961 until NASA shut down all of Plum Brook in 1974. The center reopened Plum Brook in the late 1980s and continues to use several test facilities. The Rocket Systems Area, however, was not restored. Today Plum Brook resembles a nature preserve more than an oil refinery. Lush fields and forests separate the large test facilities. Until recently, the abandoned Rocket Systems Area structures and equipment were visible amongst the greenery. These space-age ruins, particularly the three towers, stood as silent sentinels over the sparsely populated reservation. Few knew the story of these mysterious facilities when NASA removed them in the late 2000s.

Rocket Systems↗
DOE OSTI2022

Raw seedling and sapling census data collected from June 2015 - April 2019 within a tropical wet forest in Puerto Rico

This data package contains data used to evaluate the effects of experimental warming (4˚C above ambient), drought, and hurricane disturbance on species richness, diversity, and composition of understory plant communities across ontogeny at the Tropical Responses to Altered Climate Experiment (TRACE) in Luquillo, Puerto Rico. The raw data in this package include a file for the species composition matrix of woody seedlings (>10 cm and <20 cm height; TRACE_composition_seedling.csv) and saplings (>20 cm height; TRACE_composition_sapling.csv) within the six TRACE plots, collected during six census dates from June 2015 to April 2019. Also included is also a file with the species names associated with the species codes found in the composition files (TRACE_species_codes.csv), and a data dictionary file describing the columns in the composition files (data_dictionary_composition_files.csv). All data files are in csv format, with the exception of the metadata which is in xml format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Assessing the link between aerosol mixing state, structure and composition and their optical properties: Ascension Island as a testbed for the South‐East Atlantic aerosol regimes

Forest and savanna fires are a major source of pollution over the globe. Such fire events emit to the atmosphere a considerable amount of “fluffy” fractal black looking particles that are often referred to as black carbon (BC) or soot aerosols. In fact, BC particles (aerosols) emitted from savanna and agricultural fires over the African continent play an important role in the region’s and the global climate. These fires occur each year between July and October, which is referred to as the biomass burning (BB) season and are considered among the globe's largest man-made emission sources of BC particles. However, during these fire events, not only BC particles are emitted, but also other types of particles and gases that can interact with each other to create new particles, generating a slew of particles often generally referred to as BB aerosols. Although the majority of the fire emissions occur inland in the sub-Saharan part of Africa, their effect reaches far beyond the continent due to the prevailing easterly winds, which transport those aerosols over the South-East Atlantic (SEA) ocean, off the west-coast of Africa. The reason why these particles are so important to the regional and global climate is that they absorb sunlight radiation, which overall warms the climate. However, the magnitude of this warming effect is highly uncertain and depends upon a multitude of aspects. Our overarching goal for this project was to better understand the changes in the aerosol properties as they transport from fire sources downstream toward the ocean and how this can eventually affect the earth's radiative budget in terms of warming or cooling. Following the above, our work here was focused on the investigation of the African BB aerosol plumes mixing state (mixing of BB aerosols and other aerosol types), composition and size distribution as they transport from the African continent towards the SEA ocean, and their link with some of the commonly measurable bulk optical properties such as mass absorption coefficient (MAC) and single scattering albedo (SSA). We utilized three field missions that were conducted over the SEA ocean between 2016 and 2018. Specifically, we used (1) ground-based measurements from the DOE ARM Mobile Facility (AMF1), which was deployed at Ascension Island (ASI) for the LASIC (Layered Atlantic Smoke Interactions with Clouds) campaign between June 2016 and October 2017, (2) airborne measurements from the UK CLARIFY (Clouds and Aerosol Radiative impacts and Forcing) campaign during Aug-Sep-2017, and (3) airborne measurements from the ORACLES (Observations of Aerosols above Clouds and their interactions) campaign during Aug-2017, and Sep-Oct-2018. The three campaigns cover a relatively large region, from the western African coast on the east towards Ascension Island in the middle of the SEA to the west. We used the data gathered by these campaigns to find how BB properties and composition change from near emission sources (the ORACLES campaign flights) downstream (the CLARIFY flights and the ground based LASIC measurements). We used particle trajectory following methodologies to connect the measurements from the different campaigns, which allowed us to follow a certain aerosol plume (airmass) from near-source towards Ascension Island. We found out that atmospheric aging processes governed by the UV light from the sun (photochemistry) and cloud processes (aqueous chemistry) govern the changes seen in the particle composition during the transport were more dominant in dictating aerosol composition than specific emission composition or source types. We assessed how aerosol optical properties change during the BB season and what are the main drivers of this change. We found that the enhanced ratio of BC to CO is well correlated with single scattering albedo (SSA) and mass absorption coefficient (MACBC), providing a simple way to estimate the aerosol optical characteristics in the south-eastern Atlantic Ocean. From the analysis of the location of BB, the primary source fuel, the water content in the fuel, combined with the mean cloud cover and precipitation in the transport areas of the BB plume, we conclude that the increase in BC/CO from June to August is likely to be caused by burning becoming more flaming (hot fires), and the decrease in BC/CO in September and October may be caused by smoldering (colder) fires. We found that aerosol hygroscopicity increases with decreasing altitude below 2km, and that enhanced BB hygroscopicity at lower altitudes is mainly due to a lower organic aerosol (OA) fraction, increased sulfate fraction, and greater hygroscopicity parameter of OA at lower altitudes.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

Satellite-Based Evidence for Shrub and Graminoid Tundra Expansion in Northern Quebec from 1986-2010

Global vegetation models predict rapid poleward migration of tundra and boreal forest vegetation in response to climate warming. Local plot and air-photo studies have documented recent changes in high-latitude vegetation composition and structure, consistent with warming trends. To bridge these two scales of inference, we analyzed a 24-year (1986-2010) Landsat time series in a latitudinal transect across the boreal forest-tundra biome boundary in northern Quebec province, Canada. This region has experienced rapid warming during both winter and summer months during the last forty years. Using a per-pixel (30 m) trend analysis, 30% of the observable (cloud-free) land area experienced a significant (p < 0.05) positive trend in the Normalized Difference Vegetation Index (NDVI). However, greening trends were not evenly split among cover types. Low shrub and graminoid tundra contributed preferentially to the greening trend, while forested areas were less likely to show significant trends in NDVI. These trends reflect increasing leaf area, rather than an increase in growing season length, because Landsat data were restricted to peak-summer conditions. The average NDVI trend (0.007/yr) corresponds to a leaf-area index (LAI) increase of ~0.6 based on the regional relationship between LAI and NDVI from the Moderate Resolution Spectroradiometer (MODIS). Across the entire transect, the area-averaged LAI increase was ~0.2 during 1986-2010. A higher area-averaged LAI change (~0.3) within the shrub-tundra portion of the transect represents a 20-60% relative increase in LAI during the last two decades. Our Landsat-based analysis subdivides the overall high-latitude greening trend into changes in peak-summer greenness by cover type. Different responses within and among shrub, graminoid, and tree-dominated cover types in this study indicate important fine-scale heterogeneity in vegetation growth. Although our findings are consistent with community shifts in low-biomass vegetation types over multi-decadal time scales, the response in tundra and forest ecosystems to recent warming was not uniform.

McManus, K. M.↗
NASA NTRS1993

Symmetry in polarimetric remote sensing

Relationships among polarimetric backscattering coefficients are derived from the viewpoint of symmetry groups. For both reciprocal and non-reciprocal media, symmetry encountered in remote sensing due to reflection, rotation, azimuthal, and centrical symmetry groups is considered. The derived properties are general and valid to all scattering mechanisms, including volume and surface scatterings and their interactions, in a given symmetrical configuration. The scattering coefficients calculated from theoretical models for layer random media and rough surfaces are shown to obey the symmetry relations. Use of symmetry properties in remote sensing of structural and environmental responses of scattering media is also discussed. Orientations of spheroidal scatterers described by spherical, uniform, planophile, plagiothile, erectophile, and extremophile distributions are considered to derive their polarimetric backscattering characteristics. These distributions can be identified from the observed scattering coefficients by comparison with theoretical symmetry calculations. A new parameter is then defined to study scattering structures in geophysical media. Observations from polarimetric data acquired by the Jet Propulsion Laboratory airborne synthetic aperture radar over forests, sea ice, and sea surface are presented. Experimental evidences of the symmetry relationships are shown and their use in polarimetric remote sensing is illustrated. For forests, the coniferous forest in Mt. Shasta area (California) and mixed forest near Presque Isle (Maine) exhibit characteristics of the centrical symmetry at C-band. For sea ice in the Beaufort Sea, multi-year sea ice has a cross-polarized ratio e close to e(sub 0), calculated from symmetry, due to the randomness in the scattering structure. First-year sea ice has e much smaller than e(sub 0) due to the preferential alignment of the columnar structure of the ice. From polarimetric data of a sea surface in the Bering Sea, it is observed that e and e(sub 0) are increasing with incident angle and e is greater than e(sub 0) at L-band because of the directional feature of sea surface waves. Symmetry properties of geophysical media can also be used to calibrate polarimetric radars.

Nghiem, S. V.↗
DOE OSTI2023

A unified understanding of minimum lattice thermal conductivity

Here, we propose a first-principles model of minimum lattice thermal conductivity ($κ^{min}_L$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a universal behavior of $κ^{min}_L$ in crystals in the high-temperature limit: The isotropically averaged $κ^{min}_L$ is independent of structural complexity and bounded within a range from ~0.1 to ~2.6 W/(m K), in striking contrast to the conventional phonon gas model which predicts no lower bound. We unveil the underlying physics by showing that for a given parent compound, $κ^{min}_L$ is bounded from below by a value that is approximately insensitive to disorder, but the relative importance of different heat transport channels (phonon gas versus diffuson) depends strongly on the degree of disorder. Moreover, we propose that the diffuson-dominated $κ^{min}_L$ in complex and disordered compounds might be effectively approximated by the phonon gas model for an ordered compound by averaging out disorder and applying phonon unfolding. With these insights, we further bridge the knowledge gap between our model and the well-known Cahill–Watson–Pohl (CWP) model, rationalizing the successes and limitations of the CWP model in the absence of heat transfer mediated by diffusons. Finally, we construct graph network and random forest machine learning models to extend our predictions to all compounds within the Inorganic Crystal Structure Database (ICSD), which were validated against thermoelectric materials possessing experimentally measured ultralow κ L . Our work offers a unified understanding of $κ^{min}_L$, which can guide the rational engineering of materials to achieve .

42 ENGINEERING↗
NASA NTRS1993

Polarimetric Remote Sensing of Geophysical Medium Structures

Polarimetric remote sensing of structures in geophysical media is studied in this paper based on their symmetry properties. Orientations of spheroidal scatterers described by spherical, uniform, planophile, plagiothile, erectophile, and extremophile distributions are considered to derive their polarimetric backscattering characteristics. These distributions can be identified from the observed scattering coefficients by comparison with theoretical symmetry calculations. A new parameter is defined to study scattering structures in geophysical media. Experimental observations from polarimetric data acquired by the Jet Propulsion Laboratory airborne synthetic aperture radar over forests, sea ice, and sea surface are presented to illustrate the use of symmetry properties. For forests, the coniferous forest in Mount Shasta area and mixed forests neir Presque Isle show evidence of the centrical symmetry at C band. In sea ice from the Beaufort Sea, multiyear sea ice has a cross-polarized ratio e close to e(sub 0), calculated from symmetry, due to the randomness in the scattering structure. For first-year sea ice, e is much smaller than e(sub 0) as a result of preferential alignment of the columnar structure of the ice. From polarimetric data of a sea surface in the Bering sea, it is observed that e and e(sub 0) are increasing with incident angle and e is greater than e(sub 0) at L band because of the directional feature of sea surface waves. Use of symmetry properties of geophysical media for polarimetric radar calibration is also suggested.

Nghiem, S. V.↗
DOE OSTI2024

Performance Prediction of High‐Entropy Perovskites La 0.8 Sr 0.2 Mn x Co y Fe z O 3 with Automated High‐Throughput Characterization of Combinatorial Libraries and Machine Learning

Perovskite oxides form a large family of materials with applications across various fields, owing to their structural and chemical flexibility. Efficient exploration of this extensive compositional space is now achievable through automated high-throughput experimentation combined with machine learning. In this study, we investigate the composition–structure–performance relationships of high-entropy La 0.8 Sr 0.2 Mn x Co y Fe z O 3±𝞭 perovskite oxides (0 < x, y, z <1; x+y+z≈1) for application as oxygen electrodes in Solid Oxide Cells. Following the deposition of a continuous compositional map using thin-film combinatorial pulsed laser deposition, compositional, structural, and performance properties are characterized using six different techniques with mapping capabilities. Random forests effectively model electrochemical performance, consistently identifying Fe-rich oxides as optimal compounds with the lowest area-specific resistance values for oxygen electrodes at 700 °C. Additionally, the models identify a statistical correlation between oxygen sublattice distortion—derived from spectral analysis of Raman-active modes—and enhanced performance.

high entropy oxides↗
DOE OSTI2025

Cosmic structure strikes back: The elimination of vector-mediated nonstandard interaction models as a mechanism for sterile neutrino dark matter production

We revisit sterile neutrino production enabled by nonstandard interactions (NSIs) among active neutrinos mediated by new bosons. We focus on vector mediators, including neutrinophilic, gauged 𝐿 𝜇 −𝐿 𝜏 , and 𝐵−𝐿 realizations, that modify in-medium dispersion and scattering, thereby altering the active-sterile conversion history. Building on a novel production framework with NSI thermal potentials and collision integrals, we compute nonthermal phase-space distributions across sterile neutrino mixing and NSI parameters and map each point to an equivalent thermal warm dark matter particle mass 𝑚 th via linear theory transfer function fitting with the cosmological structure formation Boltzmann solver. This enables a direct reinterpretation of state-of-the-art structure formation limits from Milky Way satellites, strong lensing, and the Lyman-𝛼 forest. These limits, in conjunction with x-ray decay searches, as well as results from a wide variety of particle physics experiments allow for a more complete examination of these models. We find that these vector-mediated models are ruled out when the full combination of current constraints, listed above, are taken into account. NSI scalar-mediated models and models with low reheating temperatures remain viable.

cosmology↗
NASA NTRS1973

Analysis of ERTS-1 imagery and its application to evaluation of Wyoming's natural resources

The author has identified the following significant results. A summary of the significant results of the studies completed during the July-August, 1973 period includes: (1) ERTS-1 image brightness contrasts can be related to important contrasts in rangeland and forest vegetation communities of the Laramie Basin. (2) Stereoscopic viewing is essential for correct structural interpretation in outcrop patterns in some areas. (3) Complex fracture patterns which may have exerted a controlling influence on intrusive activity in the Absaroka Mountains can be mapped from ERTS. (4) Volcanic lithologies of the Yellowstone region are often differentiated on the basis of their textures, and cannot be successfully mapped by photogeologic interpretation of ERTS-1 imagery. Ground spectral readings confirm a general lack of contrast between these lithologies in the four ERTS-1 MSS bands. (5) Major dune fields can be recognized and defined from ERTS-1 image interpretations and recognition of differences in stabilizing plant communities (some of which may be mappable from ERTS-1) yields information about migration history of the dune fields.

Marrs, R. W.↗
NASA NTRS2017

The 2013 FLEX-US Airborne Campaign at the Parker Tract Loblolly Pine Plantation in North Carolina, USA

The first European Space Agency (ESA) and NASA collaboration in an airborne campaign to support ESA's FLuorescence EXplorer (FLEX) mission was conducted in North Carolina, USA during September-October 2013 (FLEX-US 2013) at the Parker Tract Loblolly Pine (LP) Plantation (Plymouth, NC, USA). This campaign combined two unique airborne instrument packages to obtain simultaneous observations of solar-induced fluorescence (SIF), LiDAR-based canopy structural information, visible through shortwave infrared (VSWIR) reflectance spectra, and surface temperature, to advance vegetation studies of carbon cycle dynamics and ecosystem health. We obtained statistically significant results for fluorescence, canopy temperature, and tower fluxes from data collected at four times of day over two consecutive autumn days across an age class chronosequence. Both the red fluorescence (F685) and far-red fluorescence (F740) radiances had highest values at mid-day, but their fluorescence yields exhibited different diurnal responses across LP age classes. The diurnal trends for F685 varied with forest canopy temperature difference (canopy minus air), having a stronger daily amplitude change for young vs. old canopies. The Photochemical Reflectance Index (PRI) was positively correlated with this temperature variable over the diurnal cycle. Tower measurements from mature loblolly stand showed the red/far-red fluorescence ratio was linearly related to canopy light use efficiency (LUE) over the diurnal cycle, but performed even better for the combined morning/afternoon (without midday) observations. This study demonstrates the importance of diurnal observations for interpretation of fluorescence dynamics, the need for red fluorescence to understand canopy physiological processes, and the benefits of combining fluorescence, reflectance, and structure information to clarify canopy function versus structure characteristics for a coniferous forest.

chlorophyll fluorescence; diurnal responses; red S↗
NASA NTRS2000

The Characteristic Dimension of Lyman-Alpha Forest Clouds Toward Q0957+561

Far-ultraviolet spectra of the gravitational lens components Q0957+561 A and B were obtained with the Hubble Space Telescope Faint Object Spectrograph to investigate the characteristic dimension of Lyman-alpha forest clouds in the direction of the quasar. If one makes the usual assumption that the absorbing structures are spherical clouds with a single radius, that radius can be found analytically from the ratio of Lyman-alpha lines in only one line of sight to the number in both. A simple power series approximation to this solution, accurate everywhere to better than 1%, will be presented. Absorption lines in Q0957+561 having equivalent width greater than 0.3 A in the observer's frame not previously identified as interstellar lines, metal lines, or higher order Lyman lines were taken to be Ly-alpha forest lines. The existence of each line in this consistently selected set was then verified by its presence in two archival FOS spectra with approximately 1.5 times higher signal to noise than our spectra. Ly-alpha forest lines appear at 41 distinct wavelengths in the spectra of the two images. One absorption line in the spectrum of image A has no counterpart in the spectrum of image B, and one line in image B has no counterpart in image A. Based on the separation of the lines of sight over the redshift range searched for Ly-alpha forest lines, the density of the absorbing clouds in the direction of Q0957+561 must change significantly over a radius R = 160 (+120, -70) h (sup -1) (sub 50) kpc (H (sub 0) 50 h (sub 50) km s (sup -1) kpc (sup -1), q (sub 0) = 1/2). The 95% confidence interval on R extends from (50 950) h (sup -1) (sub 50) kpc.

Dolan, J. F.↗
DOE OSTI2026

Monolayer Films of Binary Metal Oxide Nanoparticles for Carbon Nanotube Synthesis

Binary metal oxide nanoparticles (biMO-NPs) combining transition and main-group metals with well-organized atomic architectures have unique potential as robust and economical heterogeneous catalysts. Herein, metal oxide nanoparticles (CoAlxOy) using cobalt and aluminum were synthesized, and their structure, morphology, and chemical composition were investigated using various characterization techniques. The biMO-NPs, which had a Gaussian-type size distribution (∼6 nm), were assembled on plain silicon substrates modified chemically with linker molecules bearing suitable end groups. Surface analysis revealed an ordered, uniform, close-packed arrangement of biMO-NPs forming a monolayer architecture with nanoscale thickness (∼12 nm), high surface uniformity, and negligible defects. The nanoparticle monolayer film (NP-MF) was employed as a catalyst to grow carbon nanotube (CNT) forests via the thermal chemical vapor deposition (CVD) method, similar to those grown from catalyst thin films deposited by physical vapor deposition. Structural characterization confirmed the growth of a dense, uniform, high-quality vertically aligned carbon nanotube (VA-CNT) forest with a length of ∼125 µm, which is comparable to the VA-CNTs grown from expensive thin films. Thus, CNT growth was successfully catalyzed by the biMO-NPs, highlighting a simple and inexpensive alternative for catalyst deposition. In this innovative wet-chemistry approach, the catalyst and catalyst support are combined within a single nanoparticle before NP-MF assembly. Interestingly, this approach provides a scalable and cost-effective pathway for CNT growth, eliminating the need for expensive thin deposition techniques.

Regmi, Bishow [University of Cincinnati]↗
DOE OSTI2021

Physics-Informed Machine Learning Models for Predicting the Progress of Reactive-Mixing

This paper presents a physics-informed machine learning (ML) framework to construct reduced-order models (ROMs) for reactive-transport quantities of interest (QoIs) based on high-fidelity numerical simu-lations. QoIs include species decay, product yield, and degree of mixing. The ROMs for QoIs are applied to quantify and understand how the chemical species evolve over time. First, high-resolution datasets for constructing ROMs are generated by solving anisotropic reaction-di?usion equations using a non-negative finite element formulation for di?erent input parameters. The reactive-mixing model input parameters are: time-scale associated with flipping of velocity, spatial-scale controlling small/large vortex structures of velocity, perturbation parameter of the vortex-based velocity, anisotropic dispersion strength/contrast, and molecular diffusion. Second, random forests, F-test, and mutual information criterion are used to evaluate the importance of model inputs/features with respect to QoIs. We observed that anisotropic dispersion strength/contrast is the most important feature and time-scale associated with flipping of velocity is the least important feature. Third, Support Vector Machines (SVM) and Support Vector Regression (SVR) are used to construct ROMs based on the model inputs. The constructed SVR-ROMs are then used to predict scaling of QoIs. We also present estimates and inequalities on the QoIs, which inform that the species decay, mix, and produce in an exponential fashion. These inequalities also inform that a radial basis function is the most suitable kernel for the SVM/SVR models for QoIs. It is observed that R2-score for SVR-ROMs on unseen data is greater than 0.9, implying that the SVR-ROMs are able to predict the reaction-diffusion system state reasonably well. Finally, in terms of the computational cost, the proposed SVM-ROMs are O(107) times faster than running a high-fidelity finite element simulation for evaluating QoIs. This makes the proposed ML-based ROMs attractive for reactive-transport sensing and real-time monitoring applications as they are significantly faster yet reasonably accurate.

Mudunuru, Maruti K.↗
DOE OSTI2024

Graph neural networks for CO 2 solubility predictions in Deep Eutectic Solvents

Deep Eutectic Solvents (DESs) are a promising class of solvents for CO 2 capture. DESs are complex mixtures that can be designed to optimize CO solubility and overall capture process efficiency. However, the vast design landscape of DES mixtures makes experimental investigation prohibitive; as such, there is a need for computational models that can quickly and efficiently navigate the design space and inform data collection efforts. In this work, we propose Graph Neural Network (GNN) models for predicting CO 2 solubility for DESs; the GNN leverages a mixture graph representation that captures the molecular structure of the DES components as well as their intermolecular interactions. Here, we compare the GNN framework against alternative architectures (neural networks, graph convolution networks, and random forests) and data representations (molecular fingerprints, sigma profiles, and graphs). We show that the proposed approach offers superior predictive performance; specifically, we show that solubility can be predicted reliably directly from molecular structure (without the need of using sigma profiles as proposed in previous studies). This result is important, as obtaining sigma profiles requires expensive density functional theory computations. We also explored the ability of GNNs to predict solubility for new DES mixtures and operating conditions. We found that the model extrapolates across temperature reliably. However, we also found deficiencies in the ability of the model to predict solubility for DES mixtures, pressures, and molar ratio not included in the training sets; we show that this is due to an inherent lack of chemical diversity in datasets available in the literature. The proposed computational capabilities can thus help navigate the design space of DES and inform data collection efforts. Our models, data, and benchmarks are shared as Python code implemented in Jupyter notebooks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bringing function to structure: Root–soil interactions shaping phosphatase activity throughout a soil profile in Puerto Rico

Abstract Large areas of highly productive tropical forests occur on weathered soils with low concentrations of available phosphorus (P). In such forests, root and microbial production of acid phosphatase enzymes capable of mineralizing organic phosphorus is considered vital to increasing available P for plant uptake. We measured both root and soil phosphatase throughout depth and alongside a variety of root and soil factors to better understand the potential of roots and soil biota to increase P availability and to constrain estimates of the biochemical mineralization within ecosystem models. We measured soil phosphatase down to 1 m, root phosphatase to 30 cm, and collected data on fine‐root mass density, specific root length, soil P, bulk density, and soil texture using soil cores in four tropical forests within the Luquillo Experimental Forest in Puerto Rico. We found that soil phosphatase decreased with soil depth, but not root phosphatase. Furthermore, when both soil and root phosphatase were expressed per soil volume, soil phosphatase was 100‐fold higher that root phosphatase. Both root and soil factors influenced soil and root phosphatase. Soil phosphatase increased with fine‐root mass density and organic P, which together explained over 50% of the variation in soil phosphatase. Over 80% of the variation in root phosphatase per unit root mass was attributed to specific root length (positive correlation) and available (resin) P (negative correlation). Synthesis : Fine‐root traits and soil P data are necessary to understand and represent soil and root phosphatase activity throughout the soil column and across sites with different soil conditions and tree species. These findings can be used to parameterize or benchmark estimates of biochemical mineralization in ecosystem models that contain fine‐root biomass and soil P distributions throughout depth.

59 BASIC BIOLOGICAL SCIENCES↗