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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Forecasting distributed energy resources adoption for power systems

Failing to incorporate accurate distributed energy resource penetration forecasts into long-term resource and transmission planning can lead to cost inefficiencies at best and system failures at worst. We have developed an open-source tool that employs an advanced Bass specification to calibrate and forecast technology adoption. The advanced specification includes geographic clustering, exogenously estimated market size, and dynamic time steps. Training on historical adoption of rooftop photovoltaics at the U.S. county-level and using detailed techno-economic estimates, our model achieves a two-year average mean-absolute-percentage-error of 19% in predicting system counts at the county-level, weighted by population. Model error was negatively correlated with market maturity - the error was 12% for counties in states with at least 28 W-per-capita of installed capacity. The advanced specification significantly reduces unweighted forecasting percent error compared to a conventional Bass specification: from 196% to 25% for capacity and from 226% to 22% for system count.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Data-driven linear time advance operators for the acceleration of plasma physics simulation

In this study, we demonstrate the application of data-driven linear operator construction for time advance with a goal of accelerating plasma physics simulation. We apply dynamic mode decomposition (DMD) to data produced by the nonlinear SOLPS-ITER (Scrape-off Layer Plasma Simulator - International Thermonuclear Experimental Reactor) plasma boundary code suite in order to estimate a series of linear operators and monitor their predictive accuracy via online error analysis. We find that this approach defines when these dynamics can be represented by a sequence of approximate linear operators and is essential for providing consistent projections when compared to an unconstrained application. For linear diffusion and advection–diffusion fluid test problems, we construct and apply operators within explicit and implicit time advance schemes, demonstrating that stability can be robustly guaranteed in each case. We further investigate the use of the linear time advance operators within several integration methods including forward Euler, backward Euler, and the matrix exponential. The application of this method to simulation data from SOLPS-ITER, with varying levels of Markov chain Monte Carlo numerical noise, shows that constrained DMD operators yield a capability to identify, extract, and integrate a (slow) subset of the present timescales. Example applications show that for projected speedup factors of [Formula: see text], and [Formula: see text], a mean relative error of 3%, 5%, and 8% and maximum relative error less than 20% are achievable, which appears acceptable for typical SOLPS-ITER steady-state simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Foreground removal with ILC methods for AliCPT-1

One of the main goals of most future CMB experiments is the precise measurement of CMB B-mode polarization, whose major obstacle is the Galactic foregrounds. In this paper, we evaluate the foreground cleaning performance of the variants of the ILC method on partial sky B-modes and analyze the main sources of biases on the BB power spectrum. Specially, we compare the NILC, the cILC (in three domains) and the cMILC methods for AliCPT-1 simulations. We find that the cILC methods implemented in harmonic space and needlet space are both competent to clean different models of foregrounds, which bias the tensor-to-scalar ratio about 0.008 at maximum, and constrain the tensor-to-scalar ratio to r < 0.043(95%CL) for the AliCPT-1 configuration. We also note that the deviation of the estimated noise bias from the actual one for ILC, dubbed the noise bias error (NBE) in this paper, might make significant effects on the power spectrum for a small footprint and low signal-to-noise ratio CMB experiment. We finally obtain its relation with respect to the noise residual which fits well with the simulated results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Gluon moment and parton distribution function of the pion from 𝑁 𝑓 = 2 +1 +1 lattice QCD

We present the first calculation of the pion gluon moment from lattice QCD in the continuum-physical limit. The calculation is done using clover fermions for the valence action with three pion masses, 220, 310 and 690 MeV, and three lattice spacings, 0.09, 0.12, and 0.15 fm, using ensembles generated by MILC Collaboration with 2+1+1 flavors of highly improved staggered quarks (HISQ). On the lattice, we nonperturbatively renormalize the gluon operator in RI/MOM scheme using the cluster-decomposition error reduction (CDER) technique to enhance the signal-to-noise ratio of the renormalization constant. We extrapolate the pion gluon moment to the continuum-physical limit and obtain ⟨𝑥⟩ 𝑔 = 0.394⁢(58) stat+NPR ⁢(39) mixing in the $\overline{MS}$ scheme at 2 GeV, with first error being the statistical error and uncertainties in nonperturbative renormalization, and the second being a systematic uncertainty estimating the effect of ignoring quark mixing. Our pion gluon momentum fraction has a central value lower than two recent single-ensemble lattice-QCD results near physical pion mass but is consistent with the recent global fits by JAM and xFitter and with most QCD-model estimates.

Astronomy & Astrophysics↗
DOE OSTI2021

Quantum Solver of Contracted Eigenvalue Equations for Scalable Molecular Simulations on Quantum Computing Devices

The accurate computation of ground and excited states of many-fermion quantum systems is one of the most consequential, contemporary challenges in the physical and computational sciences whose solution stands to benefit significantly from the advent of quantum computing devices. Existing methodologies using phase estimation or variational algorithms have potential drawbacks such as deep circuits requiring substantial error correction or non-trivial high-dimensional classical optimization. In this work, we introduce a quantum solver of contracted eigenvalue equations, the quantum analogue of classical methods for the energies and reduced density matrices of ground and excited states. The solver does not require deep circuits or difficult classical optimization and achieves an exponential speed-up over its classical counterpart. We demonstrate the algorithm though computations on both a quantum simulator and two IBM quantum processing units.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Simulating Discharge Curves of an All-Aqueous TRAB to Identify Pathways for Improving System Performance

Thermally regenerative ammonia batteries (TRABs) are an emerging technology that use low temperature heat (T < 150 °C) to recharge a flow battery that produces electrical power on demand. The all-aqueous copper TRAB can provide high power densities and thermal energy efficiencies relative to other devices that harvest energy from waste heat, but its performance is adversely impacted by the crossover of undesired species through the membrane and lower cell voltages compared to conventional batteries. In this work, we developed a numerical model to simulate discharge curves while accounting for crossover inefficiencies without tracking all electrolyte species through the membrane. The model was able to successfully reproduce discharge curves across a diverse range of battery conditions using a single fitting parameter to account for decay of electrode standard potential due to species crossover with minimal error (< 5%). The model was then used to simulate different design scenarios to estimate changes in energy output from alterations to the aspects of the battery electrolyte chemistry. Results from this study are used to identify pathways for improving future TRAB designs with respect to energy capacity and cost-effectiveness of the technology.

25 ENERGY STORAGE↗
DOE OSTI2025

Spatial top-down proteomics for the functional characterization of human kidney

Background: The Human Proteome Project has credibly detected nearly 93% of the roughly 20,000 proteins which are predicted by the human genome. However, the proteome is enigmatic, where alterations in amino acid sequences from polymorphisms and alternative splicing, errors in translation, and post-translational modifications result in a proteome depth estimated at several million unique proteoforms. Recently mass spectrometry has been demonstrated in several landmark efforts mapping the human proteoform landscape in bulk analyses. Herein, we developed an integrated workflow for characterizing proteoforms from human tissue in a spatially resolved manner by coupling laser capture microdissection, nanoliter-scale sample preparation, and mass spectrometry imaging. Results: Using healthy human kidney sections as the case study, we focused our analyses on the major functional tissue units including glomeruli, tubules, and medullary rays. After laser capture microdissection, these isolated functional tissue units were processed with microPOTS (microdroplet processing in one-pot for trace samples) for sensitive top-down proteomics measurement. This provided a quantitative database of 616 proteoforms that was further leveraged as a library for mass spectrometry imaging with near-cellular spatial resolution over the entire section. Notably, several mitochondrial proteoforms were found to be differentially abundant between glomeruli and convoluted tubules, and further spatial contextualization was provided by mass spectrometry imaging confirming unique differences identified by microPOTS, and further expanding the field-of-view for unique distributions such as enhanced abundance of a truncated form (1-74) of ubiquitin within cortical regions. Conclusions: We developed an integrated workflow to directly identify proteoforms and reveal their spatial distributions. Where of the 20 differentially abundant proteoforms identified as discriminate between tubules and glomeruli by microPOTS, the vast majority of tubular proteoforms were of mitochondrial origin (8 of 10) where discriminate proteoforms in glomeruli were primarily hemoglobin subunits (9 of 10). These trends were also identified within ion images demonstrating spatially resolved characterization of proteoforms that has the potential to reshape discovery-based proteomics because the proteoforms are the ultimate effector of cellular functions. Applications of this technology have the potential to unravel etiology and pathophysiology of disease states, informing on biologically active proteoforms, which remodel the proteomic landscape in chronic and acute disorders.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Quantum Search Approaches to Sampling-Based Motion Planning

In this paper, we present a novel formulation of traditional sampling-based motion planners as database-oracle structures that can be solved via quantum search algorithms. We consider two complementary scenarios: for simpler sparse environments, we formulate the Quantum Full Path Search Algorithm (q-FPS), which creates a superposition of full random path solutions, manipulates probability amplitudes with Quantum Amplitude Amplification (QAA), and quantum measures a single obstacle free full path solution. For dense unstructured environments, we formulate the Quantum Rapidly Exploring Random Tree algorithm, q-RRT, that creates quantum superpositions of possible parent-child connections, manipulates probability amplitudes with QAA, and quantum measures a single reachable state, which is added to a tree. As performance depends on the number of oracle calls and the probability of measuring good quantum states, we quantify how these errors factor into the probabilistic completeness properties of the algorithm. We then numerically estimate the expected number of database solutions to provide an approximation of the optimal number of oracle calls in the algorithm. We compare the q-RRT algorithm with a classical implementation and verify quadratic run-time speedup in the largest connected component of a 2D dense random lattice. We conclude by evaluating a proposed approach to limit the expected number of database solutions and thus limit the optimal number of oracle calls to a given number.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The impact of hurricane disturbances on a tropical forest: implementing a palm plant functional type and hurricane disturbance module in ED2-HuDi V1.0

Hurricanes commonly disturb and damage tropical forests. Hurricane frequency and intensity are predicted to change under the changing climate. The short-term impacts of hurricane disturbances to tropical forests have been widely studied, but the long-term impacts are rarely investigated. Modeling is critical to investigate the potential response of forests to future disturbances, particularly if the nature of the disturbances is changing with climate. Unfortunately, existing models of forest dynamics are not presently able to account for hurricane disturbances. Therefore, we implement the Hurricane Disturbance in the Ecosystem Demography model (ED2) (ED2-HuDi). The hurricane disturbance includes hurricane-induced immediate mortality and subsequent recovery modules. The parameterizations are based on observations at the Bisley Experimental Watersheds (BEW) in the Luquillo Experimental Forest in Puerto Rico. We add one new plant functional type (PFT) to the model – Palm, as palms cannot be categorized into one of the current existing PFTs and are known to be an abundant component of tropical forests worldwide. The model is calibrated with observations at BEW using the generalized likelihood uncertainty estimation (GLUE) approach. The optimal simulation obtained from GLUE has a mean relative error of –21 %, –12 %, and –15 % for stem density, basal area, and aboveground biomass, respectively. The optimal simulation also agrees well with the observation in terms of PFT composition (+1 %, –8 %, –2 %, and +9 % differences in the percentages of “Early”, “Mid”, “Late”, and “Palm” PFTs, respectively) and size structure of the forest (+0.8 % differences in the percentage of large stems). Lastly, using the optimal parameter set, we study the impact of forest initial condition on the recovery of the forest from a single hurricane disturbance. The results indicate that, compared to a no-hurricane scenario, a single hurricane disturbance has little impact on forest structure (+1 % change in the percentage of large stems) and composition (<1 % change in the percentage of each of the four PFTs) but leads to 5 % higher aboveground biomass after 80 years of succession. The assumption of a less severe hurricane disturbance leads to a 4 % increase in aboveground biomass.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Quantum Complexity of the Kronecker Coefficients

Whether or not the Kronecker coefficients of the symmetric group count some set of combinatorial objects is a longstanding open question. In this work we show that a given Kronecker coefficient is proportional to the rank of a projector that can be measured efficiently using a quantum computer. In other words a Kronecker coefficient counts the dimension of the vector space spanned by the accepting witnesses of a QMA verifier, where QMA is the quantum analogue of NP . This implies that approximating the Kronecker coefficients to within a given relative error is not harder than a certain natural class of problems that captures the complexity of estimating thermal properties of quantum many-body systems. A second consequence is that deciding positivity of Kronecker coefficients is contained in QMA , complementing a recent NP -hardness result of Ikenmeyer, Mulmuley, and Walter. We obtain similar results for the related problem of approximating row sums of the character table of the symmetric group. Finally, we discuss an efficient quantum algorithm that approximates normalized Kronecker coefficients to inverse-polynomial additive error. Published by the American Physical Society 2024

Physics↗
DOE OSTI2026

A Proof for the Unbiased Nature of Range-Doppler Measurements in Coarse-Resolution Dechirp-on-Receive Feedback Synthetic Aperture Radar Navigation

In feedback synthetic aperture radar (SAR) navigation, observables extracted from SAR range-Doppler images correct position and velocity errors accumulated within an associated navigation system. Unlike most other sensors, which produce measurements without input from a navigation system, SARs require a prior estimate of the radar’s position and velocity to adjust the radar’s matched filter during range-Doppler image formation. Consequently, it is possible for position and velocity errors within a navigation system to manifest as additional errors (biases) in the range-Doppler measurement observables. Prior work has not tackled this possibility in the context of feedback SAR navigation with a dechirp-on-receive radar. This paper offers a proof demonstrating that range-Doppler observables extracted from coarse-resolution vertical SAR images formed with a dechirp-on-receive radar may be safely modeled as unbiased measurements of the radar’s true position and velocity despite the presence of moderate navigation errors.

dechirp-on-receive↗
DOE OSTI2024

Uniformly decaying subspaces for error-mitigated quantum computation

Here, we present a general condition to obtain subspaces that decay uniformly in a system governed by the Lindblad master equation and use them to perform error-mitigated quantum computation. The expectation values of dynamics encoded in such subspaces are unbiased estimators of noise-free expectation values. In analogy to the decoherence free subspaces which are left invariant by the action of Lindblad operators, we show that the uniformly decaying subspaces are left invariant (up to orthogonal terms) by the action of the dissipative part of the Lindblad equation. We apply our theory to a system of qubits and qudits undergoing relaxation with varying decay rates and show that such subspaces can be used to eliminate bias up to first-order variations in the decay rates without requiring full knowledge of noise. Since such a bias cannot be corrected through standard symmetry verification, our method can improve error mitigation in dual-rail qubits and, given partial knowledge of noise, can perform better than probabilistic error cancellation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A discussion on various experimental methods of impact ionization coefficient measurement in GaN

Impact ionization coefficients play a critical role in semiconductors. In addition to silicon, silicon carbide and gallium nitride are important semiconductors that are being seen more as mainstream semiconductor technologies. As a reflection of the maturity of these semiconductors, predictive modeling has become essential to device and circuit designers, and impact ionization coefficients play a key role here. Recently, several studies have measured impact ionization coefficients. We dedicated the first part of our study to comparing three experimental methods to estimate impact ionization coefficients in GaN, which are all based on photomultiplication but feature characteristic differences. The first method inserts an InGaN hole-injection layer, the accuracy of which is challenged by the dominance of ionization in InGaN, leading to possible overestimation of the coefficients. The second method utilizes the Franz–Keldysh effect for hole injection but not for electrons, where the mixed injection of induced carriers would require a margin of error. The third method uses complementary p–n and n–p structures that have been at the basis of this estimation in Si and SiC and leans on the assumption of a constant electric field, and any deviation would require a margin of error. In the second part of our study, we evaluated the models using recent experimental data from diodes demonstrating avalanche breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A Study on Modeled Wind Speed Errors Using the U.S. Department of Energy Buoys

Pacific Northwest National Laboratory (PNNL) operates two AXYS WindSentinel lidar buoys for the U.S. Department of Energy’s Wind Energy Technologies Office. The purpose of these buoys is to collect hub-height winds and supporting meteorological and oceanographic information to facilitate the development of wind energy in the U.S. waters. The first deployment for one buoy was off the coast of Virginia from December 2014 to May 2016, and the first deployment for the other buoy was off the coast of New Jersey from November 2015 until February 2017. This report describes recent analysis of data collected during these first two deployments. Specifically, we compare hub-height wind speed estimates using Monin-Obukhov Similarity Theory (MOST) to the lidar measurements, and examine how those errors are affected by wind direction, atmospheric stability, wind-wave direction differences, and various measures of the wave-state. The comparisons are done using standard similarity functions based on MOST; including the Businger - Dyer, the Beljaars & Holtslag and the Vickers & Mahrt similarity functions. All models produce large errors over the range of atmospheric stabilities that were observed, with the largest errors occurring for stable flows. The Vickers & Mahrt function resulted in the largest overall bias and standard deviation, while Beljaars & Holtslag function gave the smallest bias and standard deviation due to its better performance under stable conditions. The models perform best under unstable conditions, but even in this regime there is a consistent overestimation of the wind speed of between roughly 0 to 1 ms -1 compared to the lidar measurements. We identify specific metocean conditions (i.e. stability and wind and wave directions) at each of the deployment locations that lead to large errors in MOST predictions. Finally, a coupled ocean-atmosphere model framework was investigated to simulate large errors in weather research forecasting (WRF).

17 WIND ENERGY↗
DOE OSTI2023

A Coupled Deep Learning Model for Estimating Surface NO 2 Levels from Remote Sensing Data: 15-Year Study Over the Contiguous United States

This study proposes a novel two-step deep learning (DL) model for estimating surface NO 2 concentrations using satellite data over the contiguous United States (CONUS) from 2005 to 2019. The first phase of the model uses partial convolutional neural network (PCNN), an advanced DL model that accurately imputes gaps between surface NO 2 stations and creates 5,478 daily-mean NO 2 grids (PCNN-NO 2 ) of the 2005-2019 period over the study area. We then feed the PCNN-NO 2 , along with other predictor variables, into a deep neural network (DNN) to estimate surface NO 2 levels, achieving exceptional performance with a correlation coefficient of 0.975 to 0.978, a mean absolute bias of 0.99 ppb to 1.38 ppb, and a root mean square error of 1.47 ppb to 1.97 ppb. Spatial cross-validation results also indicate strong spatial performance of PCNN-DNN surface NO 2 estimates. In addition to its accurate estimates, the PCNN-DNN model consistently generates estimated NO 2 grids without any missing values, improving the quality of various applications such as emission reduction strategies and public health studies. Between 2005 and 2019, the 5,478 daily estimated NO 2 grids over the CONUS reveal significant reductions in NO 2 levels in fourteen major urban environments: Washington D.C. (-43%), New York (-45%), Los Angeles (-38%), Chicago (-25%), Boston (-43%), Houston (-34%), Dallas (-40%), Philadelphia (-41%), Phoenix (-38%), Detroit (-20%), Denver (-23%), Atlanta (-0.7%), Cincinnati (-38%), and Pittsburgh (-56%). Furthermore, the study shows that the denser urban regions that in-situ stations are installed in, the higher the difference between in-situ observations and regional-mean NO 2 levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Supervised learning and the finite-temperature string method for computing committor functions and reaction rates

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and transition-state ensembles. Under the framework of transition path theory, Rotskoff et al. [Proceedings of the 2nd Mathematical and Scientific Machine Learning Conference, Proceedings of Machine Learning Research (PLMR, 2022), Vol. 145, pp. 757–780] proposes an algorithm where a feedback loop couples a neural network that models the committor function with importance sampling, mainly umbrella sampling, which collects data needed for adaptive training. Here, in this work, we show additional modifications are needed to improve the accuracy of the algorithm. The first modification adds elements of supervised learning, which allows the neural network to improve its prediction by fitting to sample-mean estimates of committor values obtained from short molecular dynamics trajectories. The second modification replaces the committor-based umbrella sampling with the finite-temperature string (FTS) method, which enables homogeneous sampling in regions where transition pathways are located. We test our modifications on low-dimensional systems with non-convex potential energy where reference solutions can be found via analytical or finite element methods, and show how combining supervised learning and the FTS method yields accurate computation of committor functions and reaction rates. We also provide an error analysis for algorithms that use the FTS method, using which reaction rates can be accurately estimated during training with a small number of samples. The methods are then applied to a molecular system in which no reference solution is known, where accurate computations of committor functions and reaction rates can still be obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Low-energy Electron-track Imaging for a Liquid Argon Time-projection-chamber Telescope Concept Using Probabilistic Deep Learning

The GammaTPC is an MeV-scale single-phase liquid argon time-projection-chamber gamma-ray telescope concept with a novel dual-scale pixel-based charge-readout system. It promises to enable a significant improvement in sensitivity to MeV-scale gamma rays over previous telescopes. The novel pixel-based charge readout allows for imaging of the tracks of electrons scattered by Compton interactions of incident gamma rays. The two primary contributors to the accuracy of a Compton telescope in reconstructing an incident gamma-ray’s original direction are its energy and position resolution. In this work, we focus on using deep learning to optimize the reconstruction of the initial position and direction of electrons scattered in Compton interactions, including using probabilistic models to estimate predictive uncertainty. We show that the deep-learning models are able to predict locations of Compton scatters of MeV-scale gamma rays from simulated 500 μm pixel-based data to better than 1 mm rms error and are sensitive to the initial direction of the scattered electron. We compare and contrast different deep-learning uncertainty estimation algorithms for reconstruction applications. Additionally, we show that event-by-event estimates of the uncertainty of the locations of the Compton scatters can be used to select those events that were reconstructed most accurately, leading to improvement in locating the origin of gamma-ray sources on the sky.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Estimating Atmospheric Parameters of DA White Dwarf Stars with Deep Learning

The determination of atmospheric parameters of white dwarf stars (WDs) is crucial for researches on them. Traditional methodology is to fit the model spectra to observed absorption lines and report the parameters with the lowest χ 2 error, which strongly relies on theoretical models that are not always publicly accessible. In this work, we construct a deep learning network to model-independently estimate T eff and log g of DA stars (DAs), corresponding to WDs with hydrogen-dominated atmospheres. The network is directly trained and tested on the normalized flux pixels of full optical wavelength range of DAs spectroscopically confirmed in the Sloan Digital Sky Survey. Experiments in test yield that the rms error for T eff and log g approaches 900 K and 0.1 dex, respectively. This technique is applicable for those DAs with T eff from 5000 to 40,000 K and log g from 7.0 to 9.0 dex. Furthermore, the applicability of this method is verified for the spectra with degraded resolution of ~200. So it is also practical for the analysis of DAs that will be detected by the Chinese Space Station Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗