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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Polymer informatics: Current status and critical next steps

Artificial intelligence (AI) based approaches are beginning to impact several domains of human life, science and technology. Polymer informatics is one such domain where AI and machine learning (ML) tools are being used in the efficient development, design and discovery of polymers. Surrogate models are trained on available polymer data for instant property prediction, allowing screening of promising polymer candidates with specific target property requirements. Questions regarding synthesizability, and potential (retro)synthesis steps to create a target polymer, are being explored using statistical means. Data-driven strategies to tackle unique challenges resulting from the extraordinary chemical and physical diversity of polymers at small and large scales are being explored. Other major hurdles for polymer informatics are the lack of widespread availability of curated and organized data, and approaches to create machine-readable representations that capture not just the structure of complex polymeric situations but also synthesis and processing conditions. Methods to solve inverse problems, wherein polymer recommendations are made using advanced AI algorithms that meet application targets, are being investigated. As various parts of the burgeoning polymer informatics ecosystem mature and become integrated, efficiency improvements, accelerated discoveries and increased productivity can result. Here in this paper, we review emergent components of this polymer informatics ecosystem and discuss imminent challenges and opportunities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Permeability and Induced Polarization of Mudstones

Electrical measurements can be used to estimate hydraulic properties such as permeability ( k ) in sedimentary rocks. Previous work has focused on sandstones, siltstones, and carbonates, while investigations on mudstones have rarely been reported. In this study, we report on electrical geophysical measurements for 23 mudstone samples using an experimental approach designed to reliably saturate these low permeability mudstones. The modified Hagen-Poiseuille model linking permeability to the formation factor ( F ) and an effective pore radius ( r ) provides an excellent fit to the data set with a near-constant pore radius, indicating that the effective porosity (1/ F ) is the controlling factor on k . In these samples, the surface area normalized to pore volume ( S por ), frequently used in permeability estimation models, varies by 1–2 orders of magnitude and is thus not a reliable proxy of the inverse effective hydraulic radius. The formation factor also exerts the primary control on induced polarization (IP) parameters, whereas Spor shows no relation to the IP parameters. A strong linear relationship is found between IP parameters (imaginary conductivity and normalized chargeability) and surface conductivity, although the proportionality factor is significantly lower than those observed in more permeable rocks and sediments. Apparent relationships between the polarization strength-derived and time constant-derived geophysical length scales and the effective hydraulic radius appear to be driven by variations in the electrochemical parameters (i.e., specific polarizability and diffusion coefficient). Overall, these findings emphasize that predicting hydraulic properties from electrical measurements in fine-grained rocks remains challenging and requires further investigation into the electrochemical properties involved.

58 GEOSCIENCES↗
NASA NTRS1986

Viscoelastic deformation near active plate boundaries

Model deformations near the active plate boundaries of Western North America using space-based geodetic measurements as constraints are discussed. The first six months of this project were spent gaining familarity with space-based measurements, accessing the Crustal Dynamics Data Information Computer, and building time independent deformation models. The initial goal was to see how well the simplest elastic models can reproduce very long base interferometry (VLBI) baseline data. From the Crustal Dynamics Data Information Service, a total of 18 VLBI baselines are available which have been surveyed on four or more occasions. These data were fed into weighted and unweighted inversions to obtain baseline closure rates. Four of the better quality lines are illustrated. The deformation model assumes that the observed baseline rates result from a combination of rigid plate tectonic motions plus a component resulting from elastic strain build up due to a failure of the plate boundary to slip at the full plate tectonic rate. The elastic deformation resulting from the locked plate boundary is meant to portray interseismic strain accumulation. During and shortly after a large interplate earthquake, these strains are largely released, and points near the fault which were previously retarded suddenly catch up to the positions predicted by rigid plate models. Researchers judge the quality of fit by the sum squares of weighted residuals, termed total variance. The observed baseline closures have a total variance of 99 (cm/y)squared. When the RM2 velocities are assumed to model the data, the total variance increases to 154 (cm/y)squared.

Ward, S. N.↗
NASA NTRS1992

LAI inversion from optical reflectance using a neural network trained with a multiple scattering model

The inversion of the leaf area index (LAI) canopy parameter from optical spectral reflectance measurements is obtained using a backpropagation artificial neural network trained using input-output pairs generated by a multiple scattering reflectance model. The problem of LAI estimation over sparse canopies (LAI < 1.0) with varying soil reflectance backgrounds is particularly difficult. Standard multiple regression methods applied to canopies within a single homogeneous soil type yield good results but perform unacceptably when applied across soil boundaries, resulting in absolute percentage errors of >1000 percent for low LAI. Minimization methods applied to merit functions constructed from differences between measured reflectances and predicted reflectances using multiple-scattering models are unacceptably sensitive to a good initial guess for the desired parameter. In contrast, the neural network reported generally yields absolute percentage errors of <30 percent when weighting coefficients trained on one soil type were applied to predicted canopy reflectance at a different soil background.

Smith, James A.↗
NASA NTRS2017

The Impact of Alternative Trait-Scaling Hypotheses for the Maximum Photosynthetic Carboxylation Rate (V (sub cmax)) on Global Gross Primary Production

The maximum photosynthetic carboxylation rate (V (sub cmax)) is an influential plant trait that has multiple scaling hypotheses, which is a source of uncertainty in predictive understanding of global gross primary production (GPP). Four trait-scaling hypotheses (plant functional type, nutrient limitation, environmental filtering, and plant plasticity) with nine specific implementations were used to predict global V(sub cmax) distributions and their impact on global GPP in the Sheffield Dynamic Global Vegetation Model (SDGVM). Global GPP varied from 108.1 to 128.2 petagrams of Carbon (PgC) per year, 65 percent of the range of a recent model intercomparison of global GPP. The variation in GPP propagated through to a 27percent coefficient of variation in net biome productivity (NBP). All hypotheses produced global GPP that was highly correlated (r equals 0.85-0.91) with three proxies of global GPP. Plant functional type-based nutrient limitation, underpinned by a core SDGVM hypothesis that plant nitrogen (N) status is inversely related to increasing costs of N acquisition with increasing soil carbon, adequately reproduced global GPP distributions. Further improvement could be achieved with accurate representation of water sensitivity and agriculture in SDGVM. Mismatch between environmental filtering (the most data-driven hypothesis) and GPP suggested that greater effort is needed understand V(sub cmax) variation in the field, particularly in northern latitudes.

chlorophyll fluorescence↗
NASA NTRS1993

An integrated collision prediction and avoidance scheme for mobile robots in non-stationary environments

A formulation that makes possible the integration of collision prediction and avoidance stages for mobile robots moving in general terrains containing moving obstacles is presented. A dynamic model of the mobile robot and the dynamic constraints are derived. Collision avoidance is guaranteed if the distance between the robot and a moving obstacle is nonzero. A nominal trajectory is assumed to be known from off-line planning. The main idea is to change the velocity along the nominal trajectory so that collisions are avoided. A feedback control is developed and local asymptotic stability is proved if the velocity of the moving obstacle is bounded. Furthermore, a solution to the problem of inverse dynamics for the mobile robot is given. Simulation results verify the value of the proposed strategy.

Kyriakopoulos, K. J.↗
DOE OSTI2025

Hamiltonian parameter inference from resonant inelastic x-ray scattering with active learning

Identifying model Hamiltonians is a vital step toward creating predictive models of materials. Here, in this study, we combine Bayesian optimization with the EDRIXS numerical package to infer Hamiltonian parameters from resonant inelastic x-ray scattering (RIXS) spectra within the single atom approximation. To evaluate the efficacy of our method, we test it on experimental RIXS spectra of NiPS 3 , NiCl 2 , Ca 3 ⁢LiOsO 6 , and Fe 2⁢ O 3 , and demonstrate that it can reproduce results obtained from hand-fitted parameters to a precision similar to expert human analysis while providing a more systematic mapping of parameter space. Our work provides a key first step toward solving the inverse scattering problem to extract effective multi-orbital models from information-dense RIXS measurements, which can be applied to a host of quantum materials. We also propose atomic model parameter sets for two materials, Ca 3⁢ LiOsO 6 and Fe 2⁢ O 3 , that were previously missing from the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Comparison of machine learning and electrical resistivity arrays to inverse modeling for locating and characterizing subsurface targets

Here, this study evaluates the performance of multiple machine learning (ML) algorithms and electrical resistivity (ER) arrays for inversion with comparison to a conventional Gauss-Newton numerical inversion method. Four different ML models and four arrays were used for the estimation of only six variables for locating and characterizing hypothetical subsurface targets. The combination of dipole-dipole with Multilayer Perceptron Neural Network (MLP-NN) had the highest accuracy. Evaluation showed that both MLP-NN and Gauss-Newton methods performed well for estimating the matrix resistivity while target resistivity accuracy was lower, and MLP-NN produced sharper contrast at target boundaries for the field and hypothetical data. Both methods exhibited comparable target characterization performance, whereas MLP-NN had increased accuracy compared to Gauss-Newton in prediction of target width and height, which was attributed to numerical smoothing present in the Gauss-Newton approach. MLP-NN was also applied to a field dataset acquired at U.S. DOE Hanford site.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A new method for solving the linearized 1D Vlasov–Poisson system yielding a new class of solutions

We describe a new method for solving the linearized 1D Vlasov–Poisson system by using properties of Cauchy-type integrals. Our method remedies critical flaws of the two standard methods, reveals a previously unrecognized Gaussian-in-time-like decay, and can also account for an externally applied electric field. The Landau approximation involves deforming the Bromwich contour around the poles closest to the real axis due to the analytically continued dielectric function, finding the long-time behavior for a stable system: Landau damping. Jackson's generalization encircles all poles while sending the contour to infinity, assuming its contribution vanishes, which is not true in general. This gives incorrect solutions for physically reasonable configurations and can exhibit pathological behavior, of which we show examples. The van Kampen method expresses the solution for a stable equilibrium as a continuous superposition of waves, resulting in an opaque integral. Case's generalization includes unstable systems and predicts a decaying discrete mode for each growing discrete mode, an apparent contradiction to both the Jackson solution and ours. We show, without imposing additional constraints, that the decaying modes are never present in the time evolution due to an exact cancellation with part of the continuum. Our solution is free of integral expressions, is obtained using algebra and Laurent series expansions, does not rely on analytic continuations, and results in a correct asymptotically convergent form in the case of infinite sums. The analysis used can be readily applied in higher-dimensional, electromagnetic systems and also provides a new technique for evaluating certain inverse Laplace transforms.

Physics↗
DOE OSTI2020

Neutron scattering off Weyl semimetals

We present how to detect type-I Weyl nodes in a material by inelastic neutron scattering. Such an experiment first of all allows one to determine the dispersion of the Weyl fermions. We extend the reasoning to produce a quantitative test of the Weyl equation, taking into account realistic anisotropic properties. These anisotropies are mostly contained in the form of the emergent magnetic moment of the excitations, which determines how they couple to the neutrons. Although there are many material parameters, we find several quantitative predictions that are universal and demonstrate that the excitations are described by solutions to the Weyl equation. The anisotropic coupling between electrons and neutrons implies that even fully unpolarized neutrons can reveal the spin-momentum locking of the Weyl fermions because the neutrons will couple to some components of the Weyl fermion pseudospin more strongly. On the other hand, in an experiment with polarized neutrons, the scattered neutron beam remains fully polarized in a direction that varies as a function of momentum transfer (within the range of validity of the Weyl equation). This allows measurement of the chirality of Weyl fermions for inversion-symmetric nodes. Furthermore, in this work we estimate that the scattering rate may be large enough for such experiments to be practical; in particular, the magnetic moment may be larger than the ordinary Bohr magneton, compensating for a small density of states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Magnetic field configurations associated with fast solar wind

The implications are considered of the observed inverse correlation between solar wind speed at earth and the expansion rate of the sun-earth flux tube as it passes through the corona. It is found that the coronal expansion rate depends critically on the large-scale photospheric field distribution around the footpoint of the flux tube. The smallest expansions occur in tubes that are rooted near a local minimum in the field. This suggests that the fastest wind streams originate from regions where large coronal holes are about to break apart and from the facing edges of adjacent like-polarity holes, whose field lines converge as they transit the corona. Predictions are made which follow from the above ideas.

Sheeley, N. R., Jr.↗
NASA NTRS1994

Propagation characteristics of 20/30 GHz links with a 40 deg masking angle

An effective means of reducing Ka-band propagation loss is the use of high elevation angle paths, i.e., a large masking angle, between earth stations and the space platform. Experimental data have shown that the signal loss associated with most atmospheric effects is inversely proportional to sin(theta), where theta denotes the path elevation angle. A large masking angle and a generous link margin are the primary tools used in the Teledesic Corporation network to minimize atmospheric-related signal outages. This report documents the results of a study sponsored by Teledesic Corporation to characterize the effect of radiowave propagation on Teledesic's links. The recent Olympus campaign in Europe and the U.S. has provided new information that is not included. Therefore, CCIR recommendations and NASA Propagation Handbook models constitute the base of this study, and, when applicable, data from other sources have been used to improve the predictions. Furthermore, attention has been given to data from the Olympus campaign. The effects investigated during this study include gas, rain, fog, sand, and cloud attenuation; diversity gain; scintillation; and depolarization.

Davarian, Faramaz↗
DOE OSTI2021

Model fusion with physics-guided machine learning: Projection-based reduced-order modeling

The unprecedented amount of data generated from experiments, field observations, and large-scale numerical simulations at a wide range of spatiotemporal scales has enabled the rapid advancement of data-driven and especially deep learning models in the field of fluid mechanics. Although these methods are proven successful for many applications, there is a grand challenge of improving their generalizability. This is particularly essential when data-driven models are employed within outer-loop applications like optimization. In this work, we put forth a physics-guided machine learning (PGML) framework that leverages the interpretable physics-based model with a deep learning model. Leveraging a concatenated neural network design from multi-modal data sources, the PGML framework is capable of enhancing the generalizability of data-driven models and effectively protects against or inform about the inaccurate predictions resulting from extrapolation. We apply the PGML framework as a novel model fusion approach combining the physics-based Galerkin projection model and long- to short-term memory (LSTM) network for parametric model order reduction of fluid flows. We demonstrate the improved generalizability of the PGML framework against a purely data-driven approach through the injection of physics features into intermediate LSTM layers. Our quantitative analysis shows that the overall model uncertainty can be reduced through the PGML approach, especially for test data coming from a distribution different than the training data. Moreover, we demonstrate that our approach can be used as an inverse diagnostic tool providing a confidence score associated with models and observations. The proposed framework also allows for multi-fidelity computing by making use of low-fidelity models in the online deployment of quantified data-driven models.

42 ENGINEERING↗
DOE OSTI2022

The Role of Seasonality and the ENSO Mode in Central and East Pacific ENSO Growth and Evolution

Abstract A cyclostationary linear inverse model (CSLIM) is used to investigate the seasonal growth of tropical Pacific Ocean El Niño–Southern Oscillation (ENSO) events with canonical, central Pacific (CP), or eastern Pacific (EP) sea surface temperature (SST) characteristics. Analysis shows that all types of ENSO events experience maximum growth toward final states occurring in November and December. ENSO events with EP characteristics also experience growth into May and June, but CP events do not. A single dominant “ENSO mode,” growing from an equatorial heat content anomaly into a characteristic ENSO-type SST pattern in about 9 months (consistent with the delayed/recharge oscillator model of ENSO), is essential for the predictable development of all ENSO events. Notably, its seasonality is responsible for the late-calendar-year maximum in ENSO amplification. However, this ENSO mode alone does not capture the observed growth and evolution of diverse ENSO events, which additionally involve the seasonal evolution of other nonorthogonal Floquet modes. EP event growth occurs when the ENSO mode is initially “covered up” in combination with other Floquet modes. The ENSO mode’s slow seasonal evolution allows it to emerge while the other modes rapidly evolve and/or decay, leading to strongly amplifying and more predictable EP events. CP events develop when the initial state has a substantial contribution from Floquet modes with meridional mode–like SST structures. Thus, while nearly all ENSO events involve the seasonally varying ENSO-mode dynamics, the diversity and predictability of ENSO events cannot be understood without identifying contributions from the remaining Floquet modes. Significance Statement The purpose of this study is to identify structures that lead to seasonal growth of diverse types of El Niño–Southern Oscillation (ENSO) events. An important contribution from this study is that it uses an observationally constrained, empirically derived seasonal model. We find that processes affecting the evolution of diverse ENSO events are strongly seasonally dependent. ENSO events with eastern equatorial Pacific sea surface temperature (SST) characteristics are closely related to a single “ENSO mode” that resembles theoretical models of ENSO variability. ENSO events that have central equatorial Pacific SST characteristics include contributions from additional “meridional mode” structures that evolve via different physical processes. These findings are an important step in evaluating the seasonal predictability of ENSO diversity.

Vimont, Daniel J.↗
NASA NTRS1991

Numerical identification of boundary conditions on nonlinearly radiating inverse heat conduction problems

An explicit and unconditionally stable finite difference method for the solution of the transient inverse heat conduction problem in a semi-infinite or finite slab mediums subject to nonlinear radiation boundary conditions is presented. After measuring two interior temperature histories, the mollification method is used to determine the surface transient heat source if the energy radiation law is known. Alternatively, if the active surface is heated by a source at a rate proportional to a given function, the nonlinear surface radiation law is then recovered as a function of the interface temperature when the problem is feasible. Two typical examples corresponding to Newton cooling law and Stefan-Boltzmann radiation law respectively are illustrated. In all cases, the method predicts the surface conditions with an accuracy suitable for many practical purposes.

Murio, Diego A.↗
NASA NTRS1993

Computation of nonequilibrium radiating shock layers

A computational technique of coupling radiative transfer to fluid motion is developed for axisymmetric blunt body shock layer flows in a thermochemical nonequilibrium environment. The coupled formulation of radiation and flowfield leads to a governing set of integro-differential equations. This equation set is solved using a modified Gauss-Seidel line relaxation techniques which incorporates the inversion of full block matrix associated with radiative transfer using a block iteration method. The thermodynamic state of the gas is described by three temperatures: translational, rotational, and vibrational-electronic. Radiation phenomenon is assumed to be governed by the vibrational-electronic temperature. The radiative properties are described by a spectrally detailed model. The computations are presented for two cases, including the Fire II flight experiment. It is shown that the method converges and the calculated spectra qualitatively agree with the experimental data for the two test cases. The calculated total radiative flux underestimates the measured values owing to the low vibrational-electronic temperature predicted in the flowfield calculation.

Gokcen, Tahir↗
NASA NTRS2012

Earth System Modeling and Field Experiments in the Arctic-Boreal Zone - Report from a NASA Workshop

Early climate modeling studies predicted that the Arctic Ocean and surrounding circumpolar land masses would heat up earlier and faster than other parts of the planet as a result of greenhouse gas-induced climate change, augmented by the sea-ice albedo feedback effect. These predictions have been largely borne out by observations over the last thirty years. However, despite constant improvement, global climate models have greater difficulty in reproducing the current climate in the Arctic than elsewhere and the scatter between projections from different climate models is much larger in the Arctic than for other regions. Biogeochemical cycle (BGC) models indicate that the warming in the Arctic-Boreal Zone (ABZ) could lead to widespread thawing of the permafrost, along with massive releases of CO2 and CH4, and large-scale changes in the vegetation cover in the ABZ. However, the uncertainties associated with these BGC model predictions are even larger than those associated with the physical climate system models used to describe climate change. These deficiencies in climate and BGC models reflect, at least in part, an incomplete understanding of the Arctic climate system and can be related to inadequate observational data or analyses of existing data. A workshop was held at NASA/GSFC, May 22-24 2012, to assess the predictive capability of the models, prioritize the critical science questions; and make recommendations regarding new field experiments needed to improve model subcomponents. This presentation will summarize the findings and recommendations of the workshop, including the need for aircraft and flux tower measurements and extension of existing in-situ measurements to improve process modeling of both the physical climate and biogeochemical cycle systems. Studies should be directly linked to remote sensing investigations with a view to scaling up the improved process models to the Earth System Model scale. Data assimilation and observing system simulation studies should be used to guide the deployment pattern and schedule for inversion studies as well. Synthesis and integration of previously funded Arctic-Boreal projects (e.g., ABLE, BOREAS, ICESCAPE, ICEBRIDGE, ARCTAS) should also be undertaken. Such an effort would include the integration of multiple remotely sensed products from the EOS satellites and other resources.

Sellers, Piers↗