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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Does jackknife scale really matter for accurate large-scale structure covariances?

ABSTRACT The jackknife method gives an internal covariance estimate for large-scale structure surveys and allows model-independent errors on cosmological parameters. Using the SDSS-III BOSS CMASS sample, we study how the jackknife size and number of resamplings impact the precision of the covariance estimate on the correlation function multipoles and the error on the inferred baryon acoustic scale. We compare the measurement with the MultiDark Patchy mock galaxy catalogues, and we also validate it against a set of lognormal mocks with the same survey geometry. We build several jackknife configurations that vary in size and number of resamplings. We introduce the Hartlap factor in the covariance estimate that depends on the number of jackknife resamplings. We also find that it is useful to apply the tapering scheme to estimate the precision matrix from a limited number of resamplings. The results from CMASS and mock catalogues show that the error estimate of the baryon acoustic scale does not depend on the jackknife scale. For the shift parameter α, we find an average error of 1.6 per cent, 2.2 per cent and 1.2 per cent, respectively, from CMASS, Patchy, and lognormal jackknife covariances. Despite these uncertainties fluctuate significantly due to some structural limitations of the jackknife method, our α estimates are in reasonable agreement with published pre-reconstruction analyses. Jackknife methods will provide valuable and complementary covariance estimates for future large-scale structure surveys.

Favole, Ginevra (ORCID:000000028218563X)↗
DOE OSTI2020

Detection of topological materials with machine learning

Databases compiled using ab initio and symmetry-based calculations now contain tens of thousands of topological insulators and topological semimetals. This makes the application of modern machine learning methods to topological materials possible. Using gradient boosted trees, we show how to construct a machine learning model which can predict the topology of a given existent material with an accuracy of 90%. Such predictions are orders of magnitude faster than actual ab initio calculations. In this work, we use machine learning models to probe how different material properties affect topological features. Notably, we observe that topology is mostly determined by the “coarse-grained” chemical composition and crystal symmetry and depends little on the particular positions of atoms in the crystal lattice. We identify the sources of our model's errors and we discuss approaches to overcome them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Analytic insights on the information content of new observables

Uncertainty quantification has emerged as a rapidly growing field in nuclear science. Theoretical predictions of physical observables often involve extrapolations to regions that are poorly constrained by laboratory experi- ments and astrophysical observations. Without properly quantified theoretical errors, such model predictions are of limited value. Also, one often deals with theoretical constructs that involve fundamental quantities that are not accessible to experiment or observation. Particularly relevant in this context is the pressure of pure neutron matter. Furthermore, in this Rapid Communication, we develop an analytic framework to answer the question of “How can new data reduce uncertainties of current theoretical models?” Simple and insightful expressions are obtained to quantify the impact of one or two new observables on theoretical uncertainties in two critical quantities: The slope of the symmetry energy at saturation density and the pressure of pure neutron matter at twice nuclear matter saturation density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Sensitivity Analysis of the Kalman Filter and Its Applications in Power Systems

Power system model integrity is essential to many planning and operation tasks to ensure the safety and reliability of electricity delivery. Inaccurate system models would result in unreliable assessment of system security conditions and cause large-scale blackouts such as the 2003 Northeast Blackout. This dictates a strong need for knowing the sensitivity of the model to errors in certain input variabless. Our previous work has demonstrated the feasibility of applying the Extended Kalman Filter (EKF) to dynamically monitor generator parameters using disturbance data recorded by phasor measurement units (PMU). This paper uses simulation to examine the effectiveness of augmenting the state variables with the uncertain input variables to improve state variable tracking and to calibrate the input variables

Anderson, Kevin K.↗
DOE OSTI2018

A Nonparametric Bayesian Framework for Short-Term Wind Power Probabilistic Forecast

To improve the energy system resilience and economic efficiency, the wind power as a renewable energy starts to be deeply integrated into smart power grids. However, the wind power forecast uncertainty brings operational challenges. In order to provide a reliable guidance on operational decisions, in this paper, we propose a short-term wind power probabilistic forecast. Specifically, to model the rich dynamic behaviors of underlying physical wind power stochastic process occurring in various meteorological conditions, we first introduce an infinite Markov switching autoregressive model. This nonparametric time series model can capture the important properties in the real world data to improve the prediction accuracy. Then, given finite historical data, the posterior distribution of flexible forecast model can correctly quantify the model estimation uncertainty. Built on it, we develop the posterior predictive distribution to rigorously quantify the overall forecasting uncertainty accounting for both inherent stochastic uncertainty and model estimation error. Furthermore, the proposed approach can provide accurate and reliable short-term wind power probabilistic forecast, which can be used to support smart power grids real-time risk management.

17 WIND ENERGY↗
DOE OSTI2022

A Visual Comparison of Silent Error Propagation

High-performance computing (HPC) systems play a critical role in facilitating scientific discoveries. Their scale and complexity (e.g., the number of computational units and software stack) continue to grow as new systems are expected to process increasingly more data and reduce computing time. However, with more processing elements, the probability that these systems will experience a random bit-flip error that corrupts a program's output also increases, which is often recognized as silent data corruption. Analyzing the resiliency of HPC applications in extreme-scale computing to silent data corruption is crucial but difficult. An HPC application often contains a large number of computation units that need to be tested, and error propagation caused by error corruption is complex and difficult to interpret. Here, to accommodate this challenge, we propose an interactive visualization system that helps HPC researchers understand the resiliency of HPC applications and compare their error propagation. Our system models an application's error propagation to study a program's resiliency by constructing and visualizing its fault tolerance boundary. Coordinating with multiple interactive designs, our system enables domain experts to efficiently explore the complicated spatial and temporal correlation between error propagations. At the end, the system integrated a nonmonotonic error propagation analysis with an adjustable graph propagation visualization to help domain experts examine the details of error propagation and answer such questions as why an error is mitigated or amplified by program execution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Review article: therapeutic bile acids and the risks for hepatotoxicity

Summary Background Bile acids play important roles in cholesterol metabolism and signal through farnesoid X receptor and G protein‐coupled receptors. Given their importance in liver biology, bile acid therapy enables therapeutic applications beyond the treatment of cholestatic liver disease. However, predicting hepatotoxicity of bile acids in humans is obscured due to inconsistent extrapolations of animal data to humans. Aim To review the evidence that could explain discordant bile acids hepatotoxicity observed in humans and animals. Method Literature search was conducted in PubMed using keywords “bile acid,” “transporter,” “hepatotoxicity,” “clinical study,” “animal study,” “species difference,” “mechanism,” “genetic disorder.” Relevant articles were selected for review. Results Clinically significant hepatotoxicity was reported in response to certain bile acids, namely chenodeoxycholic acid, which was given a boxed warning for potential hepatotoxicity. The chemical structure, specifically the number and orientation of hydroxyl groups, significantly affects their hydrophobicity, an important factor in bile acid toxicity. Experimental studies show that hydrophobic bile acids can lead to liver injury through various mechanisms, such as death receptor signalling, mitochondrial dysfunction and inflammation. Although animal studies play a central role in investigating bile acid safety, there are considerable differences in bile acid composition, metabolism and hepatobiliary disposition across species. This does not allow appropriate safety inference, especially for predicting hepatotoxicity in humans. Exploring evidences stemming from inborn errors, genetic models of disease and toxicology studies further improves an understanding of bile acid hepatotoxicity. Conclusion Species differences should be considered in the development of bile acid related therapeutics. Although the mechanism of bile acid hepatotoxicity is still not fully understood, continued mechanistic studies will deepen our understanding.

Ashby, K.↗
DOE OSTI2019

Constraining estimates of terrestrial carbon uptake: new opportunities using long‐term satellite observations and data assimilation

Summary The response of terrestrial carbon uptake to increasing atmospheric [ CO 2 ], that is the CO 2 fertilization effect ( CFE ), remains a key area of uncertainty in carbon cycle science. Here we provide a perspective on how satellite observations could be better used to understand and constrain CFE . We then highlight data assimilation ( DA ) as an effective way to reconcile different satellite datasets and systematically constrain carbon uptake trends in Earth System Models. As a proof‐of‐concept, we show that joint DA of multiple independent satellite datasets reduced model ensemble error by better constraining unobservable processes and variables, including those directly impacted by CFE . DA of multiple satellite datasets offers a powerful technique that could improve understanding of CFE and enable more accurate forecasts of terrestrial carbon uptake.

Smith, William K.↗
DOE OSTI2020

A Bayesian Approach for Statistical–Physical Bulk Parameterization of Rain Microphysics. Part I: Scheme Description

A novel framework is proposed for the bulk parameterization of rain microphysics: the Bayesian Observationally Constrained Statistical–Physical Scheme (BOSS). It is designed to facilitate direct constraint by observations using Bayesian inference. BOSS combines existing process-level microphysical knowledge with flexible process rate formulations and parameters constrained by observations within a Bayesian framework. Furthermore, using a raindrop size distribution (DSD) normalization method that relates DSD moments to one another via generalized power series, generalized multivariate power expressions are derived for the microphysical process rates as functions of a set of prognostic DSD moments. The scheme is flexible and can utilize any number and combination of prognostic moments and any number of terms in the process rate formulations. This means that both uncertainty in parameter values and structural uncertainty associated with the process rate formulations can be investigated systematically, which is not possible using traditional schemes. In this paper, BOSS is compared to two- and three-moment versions of a traditional bulk rain microphysics scheme (denoted as MORR). It is demonstrated that some process formulations in MORR are analytically equivalent to the generalized power expressions in BOSS using one or two terms, while others are not. BOSS is able to replicate the behavior of MORR in idealized one-dimensional rainshaft tests, but with a much more flexible and systematic design. Part II of this study describes the application of BOSS to derive rain microphysical process rates and posterior parameter distributions in Bayesian experiments using Markov chain Monte Carlo sampling constrained by synthetic observations.

58 GEOSCIENCES↗
DOE OSTI2020

A Bayesian Approach for Statistical–Physical Bulk Parameterization of Rain Microphysics. Part II: Idealized Markov Chain Monte Carlo Experiments

Observationally informed development of a new framework for bulk rain microphysics, the Bayesian Observationally Constrained Statistical–Physical Scheme (BOSS; described in Part I of this study), is demonstrated. This scheme’s development is motivated by large uncertainties in cloud and weather simulations associated with approximations and assumptions in existing microphysics schemes. Here, a proof-of-concept study is introduced using a Markov chain Monte Carlo sampling algorithm with BOSS to probabilistically estimate microphysical process rates and parameters directly from a set of synthetically generated rain observations. The framework utilized is an idealized steady-state one-dimensional column rainshaft model with specified column-top rain properties and a fixed thermodynamical profile. Different configurations of BOSS—flexibility being a key feature of this approach—are constrained via synthetic observations generated from a traditional three-moment bulk microphysics scheme. The ability to retrieve correct parameter values when the true parameter values are known is illustrated. For cases when there is no set of true parameter values, the accuracy of configurations of BOSS that have different levels of complexity is compared. It is found that addition of the sixth moment as a prognostic variable improves prediction of the third moment (proportional to bulk rain mass) and rain rate. In contrast, increasing process rate formulation complexity by adding more power terms has little benefit—a result that is explained using further-idealized experiments. BOSS rainshaft simulations are shown to well estimate the true process rates from constraint by bulk rain observations, with the further benefit of rigorously quantified uncertainty of these estimates.

58 GEOSCIENCES↗
DOE OSTI2022

Revisiting the Hail Radar Reflectivity–Kinetic Energy Flux Relation by Combining T-Matrix and Discrete Dipole Approximation Calculations to Size Distribution Observations

The retrieval of hail kinetic energy with weather radars or its simulation in numerical models is challenging because of the shape complexity and variable density of hailstones. We combine 3D scans of individual hailstones with measurements of the particle size distributions (PSD) and T-matrix calculations to understand how hail reflectivity Z changes when approximating hailstones as spheroids, as compared to the realistic shapes obtained by 3D scanning technology. Additionally, recent terminal velocity relations are used to compare Z to the hail kinetic energy flux E ˙ . We parameterize the hail backscattering cross sections at L, S, C, and X bands as a function of size between 0.5 and 5.0 cm, matching the range of the observed PSDs. The scattering calculations use the T-matrix method for size parameters below 1.0 and the discrete dipole approximation (DDA) method otherwise. The DDA calculations are done for 48 digital models of realistic hailstones of sizes between 1 and 5 cm. The DDA cross sections are calculated for multiple orientations and averaged assuming a fully random orientation distribution to provide a single value per hailstone. The T-matrix reflectivity assuming solid ice spheres presents negligible differences to DDA results for size parameters below 1.0. Therefore, T matrix was used to fill in the gaps left by the DDA calculations. The results are mapped to the same size bins of the observed PSDs, allowing the calculation of the radar reflectivity. This is then correlated to E ˙ , allowing a potential improvement of past retrieval methods of E ˙ from Z in multiple wavelengths.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Culprit of the Eastern Pacific Double-ITCZ Bias in the NCAR CESM1.2

Abstract The eastern Pacific double-ITCZ bias has long been attributed to the warm bias of SST in the southeastern Pacific and associated local air–sea interaction. In this study, we conducted two simulations using the NCAR CESM1.2.1 to demonstrate that significant double-ITCZ bias can still form in the eastern Pacific through air–sea coupled feedback even when there is cold SST bias in the southeastern Pacific, indicating that other nonlocal culprits and mechanisms should be responsible for the double-ITCZ bias in the eastern Pacific. Further analyses show that the oversimulated convection in the northern ITCZ region and Central America in boreal winter may result in biases in the surface wind fields in the tropical northeastern Pacific in the atmospheric model, which favor the cooling of the ocean mixed layer through enhancement of latent heat flux and Ekman upwelling. These biases are passed into the ocean model in coupled simulations and result in a severe cold bias of SST in the northern ITCZ region. The overly cold SST bias persists in the subsequent spring, leading to the suppression of convection in the northern ITCZ region. The enhanced low-level cross-equatorial northerly wind strengthens the wind convergence south of the equator and transports abundant water vapor to the convergence zone, strengthening the southern ITCZ convection. All these processes lead to the disappearance of the northern ITCZ and the enhancement of the southern ITCZ in boreal spring, forming a seasonally alternating double-ITCZ bias. This study suggests that convection biases in the northern ITCZ region and Central America in boreal winter may be a culprit for the double-ITCZ bias in the eastern Pacific.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Intermittency in Precipitation: Duration, Frequency, Intensity, and Amounts Using Hourly Data

Abstract Intermittency is a core characteristic of precipitation, not well described by data and very poorly modeled. Detailed analyses are made of near-global gridded (about 1°) hourly or 3-hourly precipitation rates from two updated observational datasets [3-hourly TRMM 3B42, version 7, and hourly CMORPH, version 1.0, bias corrected (CRT)] and from special runs of CESM from January 1998 to December 2013 to obtain hourly values. The analyses explore the intermittency of precipitation: the frequency, intensity, duration, and amounts. A comparison is made for all products using several metrics with a focus on the duration of events, and a new metric is proposed based on the ratio of the frequency of precipitation at certain rates (0.2–2 mm h−1) for hourly versus 3-hourly versus daily data. For all seasons and rain rates, TRMM values are similar in pattern to CMORPH, but durations are about 80%–85%. It is mainly over land in the monsoons that CMORPH exceeds TRMM rain durations. Observed duration of precipitation events in CMORPH over oceans are 12–15 h in the tropics and subtropics, much less than the ~20 h for CESM. Hence, the observational results differ somewhat but both are considerably different from the model, which has too much precipitation overall, and it precipitates far too often at low rates and not enough for intense rates, with the divide about 1–2 mm h−1. There is a need to properly represent precipitation phenomena and processes either explicitly or implicitly (parameterized).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Understanding Uncertainties in Tropical Cyclone Rainfall Hazard Modeling Using Synthetic Storms

Tropical cyclone (TC) rainfall hazard assessment is subject to the bias in TC climatology estimation from climate simulations or synthetic downscaling. In this study, we investigate the uncertainty in TC rainfall hazard assessment induced by this bias using both rain gauge and radar observations and synthetic-storm-model-coupled TC rainfall simulations. We identify the storm’s maximum intensity, impact duration, and minimal distance to the site to be the three most important storm parameters for TC rainfall hazard, and the relationship between the important storm parameters and TC rainfall can be well captured by a physics-based TC rainfall model. The uncertainty in the synthetic rainfall hazard induced by the bias in TC climatology can be largely explained by the bias in the important storm parameters simulated by the synthetic storm model. Correcting the distribution of the most biased parameter may significantly improve rainfall hazard estimation. Bias correction based on the joint distribution of the important parameters may render more accurate rainfall hazard estimations; however, the general technical difficulties in resampling from high-dimensional joint probability distributions prevent more accurate estimations in some cases. The results of the study also support future investigation of the impact of climate change on TC rainfall hazards through the lens of future changes in the identified important storm parameters.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

DARHT Axis II Magnet Models

There are known errors in the magnetic fields used to model the Axis II accelerator in the optics codes, XTR and LAMDA. These are due to the changes in the cell geometry and the proximity of the Metglas cores to the magnet coils. These were initially investigated by Houck [1] prior to the design change which resulted in adding 1.0 inch to the length of the accelerator cells. The interaction with the Metglas results in a shift and asymmetry in the magnetic field in addition to some field enhancement. Magnet models for the DARHT Axis II accelerator magnets were developed prior to modifications of the cells to improve the voltage standoff. New models have been developed representing the present cell configuration. The original and extended intercell magnets have also been modeled in the presence of nearby cells. Prior models did not consider the effect of the Metglas in the nearby cells for the extended intercell magnets. The resulting magnet models differ slightly from the original models. All magnet models were made on the basis of the nominal accelerator cell layout. The actual positions of each cell will vary from this nominal position. In addition, there is evidence that every time maintenance (cell cleaning and/or replacement) is performed on the accelerator, the location and alignment of the accelerator solenoids will shift.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Extending Petsc's Composable Hierarchically Nested Linear Solvers

The Contributions from the RELACS group at both Rice University and the University at Buffalo in this phase of the PETSc Composable Solvers effort have centered around four main areas: scalable mesh processing, mesh adaptivity, solvers for subsurface flow, and performance modeling. The prominence of mesh processing demonstrates the tight relationship between meshing and discretization on the one hand, and optimal solvers on the other. All optimal solvers that we consider depend on some notion of hierarchy, and we express this using the DMPlex abstraction in PETSc. This relationship demands tight integration between the DM and SNES/TS components in PETSc that is the foundation of much of this work. In addition, interpretation of performance results for scalable solvers necessitates that information from the discretization and solver enter the performance model. Without this, comparing different solvers can be a fruitless exercise. Some major accomplishment of the past three years in these areas include: scalable mesh loading in PETSc on more than 10K cores, integrated mesh adaptivity using both p4est and Pragmatic, scalable multigrid for DG discretizations of subsurface flow, and predictive performance modeling incorporating error estimates.

79 ASTRONOMY AND ASTROPHYSICS↗