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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗
DOE OSTI2023

Response of Ecosystem Productivity to High Vapor Pressure Deficit and Low Soil Moisture: Lessons Learned From the Global Eddy-Covariance Observations

Although there is mounting concern about how high vapor pressure deficit (VPD) and low soil moisture (SM) affect ecosystem productivity, their relative importance is still under debate. Here, we comprehensively quantified the relative impacts of these two factors on ecosystem gross primary production (GPP) using observations from a global network of eddy-covariance towers and two approaches (sensitivity analysis and linear regression model). Both approaches agree that a higher percentage of sites experience GPP reduction from high VPD than from low SM over the growing season. However, the constraint of high VPD and low SM on GPP reduction is tightly linked with climates and plant functional types. Humid and mesic ecosystems including forests and grasslands are dominated by VPD, while the semi-arid and arid ecosystems including shrublands and savannas are dominated by SM. The varying dominant role of these two factors on GPP is closely related to plant stomatal behavior, as predicted by a stomatal conductance model. Additionally, we highlight the non-linear impact of SM on GPP during droughts and the possible underestimation of the SM effects for deep-rooted plants when only using surface-layer SM. Our results shed light on a better understanding of the impacts of VPD and SM on vegetation productivity, with important implications for modeling the response and feedback of ecosystem dynamics to current and future climates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Bulk Transfer Coefficients Estimated From Eddy-Covariance Measurements Over Lakes and Reservoirs

The drag coefficient, Stanton number and Dalton number are of particular importance for estimating the surface turbulent fluxes of momentum, heat and water vapor using bulk parameterization. Although these bulk transfer coefficients have been extensively studied over the past several decades in marine and large-lake environments, there are no studies analyzing their variability for smaller lakes. Here, we evaluated these coefficients through directly measured surface fluxes using the eddy-covariance technique over more than 30 lakes and reservoirs of different sizes and depths. Our analysis showed that the transfer coefficients (adjusted to neutral atmospheric stability) were generally within the range reported in previous studies for large lakes and oceans. All transfer coefficients exhibit a substantial increase at low wind speeds (<3 m s -1 ), which was found to be associated with the presence of gusts and capillary waves (except Dalton number). Stanton number was found to be on average a factor of 1.3 higher than Dalton number, likely affecting the Bowen ratio method. At high wind speeds, the transfer coefficients remained relatively constant at values of 1.6·10 -3 , 1.4·10 -3 , 1.0·10 -3 , respectively. We found that the variability of the transfer coefficients among the lakes could be associated with lake surface area. In flux parameterizations at lake surfaces, it is recommended to consider variations in the drag coefficient and Stanton number due to wind gustiness and capillary wave roughness while Dalton number could be considered as constant at all wind speeds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Fusion of Multiple Models for Improving Gross Primary Production Estimation With Eddy Covariance Data Based on Machine Learning

Abstract Terrestrial gross primary production (GPP) represents the magnitude of CO 2 uptake through vegetation photosynthesis, and is a key variable for carbon cycles between the biosphere and atmosphere. Light use efficiency (LUE) models have been widely used to estimate GPP for its physiological mechanisms and availability of data acquisition and implementation, yet each individual GPP model has exhibited large uncertainties due to input errors and model structure, and further studies of systematic validation, comparison, and fusion of those models with eddy covariance (EC) site data across diverse ecosystem types are still needed in order to further improve GPP estimation. We here compared and fused five GPP models (VPM, EC‐LUE, GOL‐PEM, CHJ, and C‐Fix) across eight ecosystems based on FLUXNET2015 data set using the ensemble methods of Bayesian Model Averaging (BMA), Support Vector Machine (SVM), and Random Forest (RF) separately. Our results showed that for individual models, EC‐LUE gave a better performance to capture interannual variability of GPP than other models, followed by VPM and GLO‐PEM, while CHJ and C‐Fix were more limited in their estimation performance. We found RF and SVM were superior to BMA on merging individual models at various plant functional types (PFTs) and at the scale of individual sites. On the basis of individual models, the fusion methods of BMA, SVM, and RF were examined by a five‐fold cross validation for each ecosystem type, and each method successfully improved the average accuracy of estimation by 8%, 18%, and 19%, respectively.

Environmental Sciences & Ecology↗
DOE OSTI2024

A New Post‐Hoc Method to Reduce the Energy Imbalance in Eddy Covariance Measurements

Abstract Latent and sensible heat flux observations are essential for understanding land–atmosphere interactions. Measurements from the eddy covariance technique are widely used but suffer from systematic energy imbalance problems, partly due to missing large eddies from sub‐mesoscale transport. Because available energy drives the development of large eddies, we propose an available energy based correction method for turbulent flux measurements. We apply our method to 172 flux tower sites and show that we can reduce the energy imbalance from −14.99 to −0.65 W m −2 on average, together with improved consistency between turbulent fluxes and available energy and associated increases inr 2 at individual sites and across networks. Our results suggest that our method is conceptually and empirically preferable over the method implemented in the ONEFlux processing. This can contribute to the efforts in understanding and addressing the energy imbalance issue, which is crucial for the evaluation and calibration of land surface models.

Geology↗
DOE OSTI2024

Temporal Error Correlations in a Terrestrial Carbon Cycle Model Derived by Comparison to Carbon Dioxide Eddy Covariance Flux Tower Measurements

Abstract Atmospheric CO 2 flux inversions require as input an estimate of spatial and temporal correlations of errors in their estimate of the prior mean. Some previous studies have used the differences in CO 2 daily average flux estimates produced by terrestrial carbon cycle models and eddy covariance measurements to constrain the flux error correlations. Since inversions are starting to resolve the daily cycle, we set out to examine the correlations at sub‐daily time scales, as well as the correlations across years. To this end, we examine the autocorrelations in the difference between net ecosystem‐atmosphere exchange measurements from 75 AmeriFlux towers and temporally downscaled high‐spatial‐resolution flux estimates from the Carnegie‐Ames‐Stanford Approach (CASA) terrestrial carbon cycle model. We find that the daily cycle is prominent in these hourly autocorrelations and that these autocorrelations persist across years. We propose a family of functions to model these temporal correlations in atmospheric inversions, and use cross validation to determine which of the correlation functions best fits autocorrelation data from towers not in the training set. Correlation functions with a component that attempts to model the daily cycle in the differences match correlations from other towers better than those without. Those models that reproduce the same correlation structures at 1‐year intervals while modulating the amplitudes of the correlations between those intervals improve the fit still further.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Assessing Spatial Representativeness of Global Flux Tower Eddy-Covariance Measurements Using Data from FLUXNET2015

Large datasets of carbon dioxide, energy, and water fluxes were measured with the eddy-covariance (EC) technique, such as FLUXNET2015. These datasets are widely used to validate remote-sensing products and benchmark models. One of the major challenges in utilizing EC-flux data is determining the spatial extent to which measurements taken at individual EC towers reflect model-grid or remote sensing pixels. To minimize the potential biases caused by the footprint-to-target area mismatch, it is important to use flux datasets with awareness of the footprint. This study analyze the spatial representativeness of global EC measurements based on the open-source FLUXNET2015 data, using the published flux footprint model (SAFE-f). The calculated annual cumulative footprint climatology (ACFC) was overlaid on land cover and vegetation index maps to create a spatial representativeness dataset of global flux towers. The dataset includes the following components: (1) the ACFC contour (ACFCC) data and areas representing 50%, 60%, 70%, and 80% ACFCC of each site, (2) the proportion of each land cover type weighted by the 80% ACFC (ACFCW), (3) the semivariogram calculated using Normalized Difference Vegetation Index (NDVI) considering the 80% ACFCW, and (4) the sensor location bias (SLB) between the 80% ACFCW and designated areas (e.g. 80% ACFCC and window sizes) proxied by NDVI. Finally, we conducted a comprehensive evaluation of the representativeness of each site from three aspects: (1) the underlying surface cover, (2) the semivariogram, and (3) the SLB between 80% ACFCW and 80% ACFCC, and categorized them into 3 levels. The goal of creating this dataset is to provide data quality guidance for international researchers to effectively utilize the FLUXNET2015 dataset in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Methodological challenges and new perspectives of shifting vegetation phenology in eddy covariance data

While numerous studies report shifts in vegetation phenology, in this regard eddy covariance (EC) data, despite its continuous high-frequency observations, still requires further exploration. Furthermore, there is no general consensus on optimal methodologies for data smoothing and extracting phenological transition dates (PTDs). Here, we revisit existing methodologies and present new prospects to investigate phenological changes in gross primary productivity (GPP) from EC measurements. First, we present a smoothing technique of GPP time series through the derivative of its smoothed annual cumulative sum. Second, we calculate PTDs and their trends from a commonly used threshold method that identifies days with a fixed percentage of the annual maximum GPP. A systematic analysis is performed for various thresholds ranging from 0.1 to 0.7. Lastly, we examine the relation of PTDs trends to trends in GPP across the years on a weekly basis. Results from 47 EC sites with long time series (> 10 years) show that advancing trends in start of season (SOS) are strongest at lower thresholds but for the end of season (EOS) at higher thresholds. Moreover, the trends are variable at different thresholds for individual vegetation types and individual sites, outlining reasonable concerns on using a single threshold value. Relationship of trends in PTDs and weekly GPP reveal association of advanced SOS and delayed EOS to increase in immediate primary productivity, but not to the trends in overall seasonal productivity. Drawing on these analyses, we emphasise on abstaining from subjective choices and investigating relationship of PTDs trend to finer temporal trends of GPP. Our study examines existing methodological challenges and presents approaches that optimize the use of EC data in identifying vegetation phenological changes and their relation to carbon uptake.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Intercomparison of sensible and latent heat flux measurements from combined eddy covariance, energy balance, and Bowen ratio methods above a grassland prairie

We present a comparison of four different methods of measuring sensible (H) and latent (LE) heat fluxes for a year over a mixed grass prairie ecosystem in the Nebraska SandHills [eddy covariance (EC), energy balance/Bowen ratio (EBBR), residual energy (RES), modified Bowen ratio (MBR) methods]. Additionally, we developed a set of quality control criteria for each method and present a simplification to the traditional EBBR setup. Using EC as reference, all methods yielded similar estimates of yearly H (regression slopes (m) ~ 2% from unity; H EC > H EBBR , H RES , and H MBR ). For yearly LE, EBBR and RES yielded similar estimates with EC (m ~ 2% from unity; LE EC < LE EBBR and LE RES ), while a larger bias was found from MBR (m ~ 8% from unity; LE EC > LE MBR ). At shorter time scales (~ hourly), moderate scatter was found about linear regression fits for H between EBBR and EC (R 2 = 0.81), with smaller scatter between RES and MBR, and EC (R 2 = 0.91). For LE, smaller scatter was also measured between EC, and EBBR and RES (R 2 = 0.89 and 0.87, respectively), with the larger scatter between EC and MBR (R 2 = 0.65). This suggests methods other than EC may be well suited to longer-term applications (≥ yearly), but have larger uncertainty on individual measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A localized view on molecular dissociation via electron-ion partial covariance

Inner-shell photoelectron spectroscopy provides an element-specific probe of molecular structure, as core-electron binding energies are sensitive to the chemical environment. Short-wavelength femtosecond light sources, such as Free-Electron Lasers (FELs), even enable time-resolved site-specific investigations of molecular photochemistry. Here, we study the ultraviolet photodissociation of the prototypical chiral molecule 1-iodo-2-methylbutane, probed by extreme-ultraviolet (XUV) pulses from the Free-electron LASer in Hamburg (FLASH) through the ultrafast evolution of the iodine 4d binding energy. Methodologically, we employ electron-ion partial covariance imaging as a technique to isolate otherwise elusive features in a two-dimensional photoelectron spectrum arising from different photofragmentation pathways. The experimental and theoretical results for the time-resolved electron spectra of the 4d 3/2 and 4d 5/2 atomic and molecular levels that are disentangled by this method provide a key step towards studying structural and chemical changes from a specific spectator site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Covariance generation for the prompt neutron multiplicity of 239 Pu including the (n, γ f) process

Fission cross section of 239 Pu can be seen as a sum of the “immediate" fission and “two-step" (n,γf) reactions. In the Resolved Resonance Range of the reaction cross sections, the contribution of the (n,γf) process has an impact on the determination of the partial widths magnitude involved in the Reich-Moore approximation of the R-matrix theory. The present work aims to investigate this impact by using the CONRAD code and the partial width Γ γf for the (n,γf) reaction calculated by Lynn et al. A special attention will be paid to the covariance matrix obtained on ν p .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Calculated covariance matrices for fission product yields using BeoH

Fission product yields (FPY) are important for a variety of applications (reactor neutronics, spent fuel, dosimetry, radiochemistry, etc.) and are currently included in many of the evaluated libraries around the world. The FPYs in the current US evaluation, ENDF/B-VIII.0, are mainly based on the 1994 evaluation of England and Rider and have only had slight updates—such as the inclusion of a 2 MeV point for 239 Pu—since their development. Additionally, only mean values and uncertainties are included in the evaluation, not full correlations. Los Alamos National Laboratory, in collaboration with several other institutes, has been working on an updated evaluation for the FPYs of 239 Pu(n,f), 235 U(n,f), 238 U(n,f), and 252 Cf(sf) using the deterministic, Hauser-Feshbach, fission fragment decay code, BeoH. BeoH calculates the FPYs consistently with many other prompt and delayed fission observables, explicitly taking into account multi-chance fission and ensuring consistency between observables. In addition to providing updated means and uncertainties for the FPYs on a pointwise energy grid from thermal to 20 MeV, we calculate correlations between all FPYs at each incident energy and across incident energies. Here, we discuss the development of these covariance matrices, differences in the correlations between FPYs based on the parameters that are included in the model optimization, and correlations across incident energies for neutron-induced fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

The Covariance of PFNS Results from the Chi-Nu Experiment

The prompt fission neutron spectrum (PFNS) from neutron-induced fission is a fundamental quantity for the behavior of nuclear reactors, and has been measured many times on a wide variety of nuclei and covering different ranges of incident and emitted neutron energies. However, results from past measurements are frequently called into question in modern nuclear data evaluations because of a lack of thorough experimental documentation and incomplete uncertainty analyses. The Chi-Nu experiment at Los Alamos National Laboratory was designed to produce high-precision measurements of the PFNS of major actinides over a wide range of incident and emitted neutron energies, and with the documentation and covariance analysis required to ensure that the results of this experiment maintain their impact long into the future, thereby avoiding this pitfall of past measurements. In this work we describe the Chi-Nu experiment along with summaries of the treatment of and methods developed to address two important components of the analysis of Chi-Nu data: random-coincidence backgrounds and MCNP simulations. Furthermore, we describe the first results for correlations not just between all data points collected on a single target nucleus, but also between all data points from separate Chi-Nu measurements on 235 U and 239 Pu. These correlations are important for accurately calculating ratios of the PFNS from one actinide to another, which are rare and can be informative for nuclear data evaluation efforts.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Simultaneous global and local clustering in multiplex networks with covariate information

Understanding both global and layer-specific group structures is useful for uncovering complex patterns in networks with multiple interaction types. In this work, we introduce a new model, the hierarchical multiplex stochastic blockmodel, which simultaneously detects communities within individual layers of a multiplex network while inferring a global node clustering across the layers. A stochastic blockmodel is assumed in each layer, with probabilities of layer-level group memberships determined by a node’s global group assignment. Our model uses a Bayesian framework, employing a probit stick-breaking process to construct node-specific mixing proportions over a set of shared Griffiths–Engen–McCloseky distributions. These proportions determine layer-level community assignment, allowing for an unknown and varying number of groups across layers, while incorporating nodal covariate information to inform the global clustering. We propose a scalable variational inference procedure with parallelisable updates for application to large networks. Extensive simulation studies demonstrate our model’s ability to accurately recover both global and layer-level clusters in complicated settings, and applications to real data showcase the model’s effectiveness in uncovering interesting latent network structure.

community detection↗
DOE OSTI2024

Maximum a posteriori Ly α estimator (MAPLE): band power and covariance estimation of the 3D Ly α forest power spectrum

We present a novel maximum a posteriori estimator to jointly estimate band powers and the covariance of the three-dimensional power spectrum (P3D) of Ly $\alpha$ forest flux fluctuations, called MAPLE. Our Wiener-filter based algorithm reconstructs a window-deconvolved P3D in the presence of complex survey geometries typical for Ly $\alpha$ surveys that are sparsely sampled transverse to and densely sampled along the line of sight. We demonstrate our method on idealized Gaussian random fields with two selection functions: (i) a sparse sampling of 30 background sources per square degree designed to emulate the current Dark Energy Spectroscopic Instrument; (ii) a dense sampling of 900 background sources per square degree emulating the upcoming Prime Focus Spectrograph Galaxy Evolution Survey. Our proof-of-principle shows promise, especially since the algorithm can be extended to marginalize jointly over nuisance parameters and contaminants, i.e. offsets introduced by continuum fitting. Our code is implemented in JAX and is publicly available on GitHub.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Global optimization of harmonic oscillator basis in covariant density functional theory

The present investigation focuses on the improvement of the accuracy of the description of binding energies within moderately sized fermionic basis. Using the solutions corresponding to infinite fermionic basis it was shown that in the case of meson exchange (ME) covariant energy density functionals (CEDFs) the global accuracy of the description of binding energies in the finite $N_F$ = 16 - 20 bases can be drastically (by a factor ranging from ~3 up to ~9 dependent on the functional and $N_F$) improved by a global optimization of oscillator frequency of the basis. This is a consequence of the unique feature of the ME functionals in which with increasing fermionic basis size fermionic and mesonic energies approach the exact (infinite basis) solution from above and below, respectively. As a consequence, an optimal oscillator frequency $\hbar\omega_0$ of the basis can be defined which provides an accurate reproduction of exact total binding energies by the ones calculated in truncated basis. This leads to a very high accuracy of the calculations in moderately sized $N_F=20$ basis when mass dependent oscillator frequency is used: global rms differences $\delta B_{rms}$ between the binding energies calculated in infinite and truncated bases are only 0.025 MeV and 0.031 MeV for the NL5(Z) and DD-MEZ functionals, respectively. Optimized values of the oscillator frequency $\hbar\omega_0$ are provided for three major classes of CEDFs, i.e. for density dependent meson exchange functionals, nonlinear meson exchange ones and point coupling functionals.

Binding energy & masses↗
DOE OSTI2025

Covariant Quantum Error-Correcting Codes with Metrological Entanglement Advantage

Here, we show that a subset of the basis for the irreducible representations of a tensor-product SU(2) rotation forms a covariant approximate quantum error-correcting code with transversal U(1) logical gates. Generalizing previous work on “thermodynamic codes” to general local spin and different irreducible representations using only properties of the angular momentum algebra, we obtain bounds on the code inaccuracy under generic noise on any known 𝑑 sites, under independent and identically distributed noise, and under heralded 𝑑-local erasures. We demonstrate that this family of codes protects a probe state with quantum Fisher information surpassing the standard quantum limit when the sensing parameter couples to the generator of the U(1) logical gate.

quantum error correction↗