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DOE OSTI2022

A Summary of Validation Studies for the Integrated TIGER Series Performed on ACORN Plus-up 218468/99

The Integrated TIGER Series (ITS) transport code is a valuable tool for photon-electron transport. A seven-problem validation suite exists to make sure that the ITS transport code works as intended. It is important to ensure that data from benchmark problems is correctly compared to simulated data. Additionally, the validation suite did not previously make use of a consistent quantitative metric for comparing experimental and simulated datasets. To this end, the goal of this long-term project was to expand the validation suite both in problem type and in the quality of the error assessment. To accomplish that, the seven validation problems in the suite were examined for potential drawbacks. When a drawback was identified, the problems were ranked based on severity of the drawback and approachability of a solution. We determined that meaningful improvements could be made to the validation suite by improving the analysis for the Lockwood Albedo problem and by introducing the Ross dataset as an eighth problem to the suite. The Lockwood error analysis has been completed and will be integrated in the future. The Ross data is unfinished, but significant progress has been made towards analysis.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2011

Aerosol Retrieval and Atmospheric Correction Algorithms for EPIC

EPIC is a multi-spectral imager onboard planned Deep Space Climate ObserVatoRy (DSCOVR) designed for observations of the full illuminated disk of the Earth with high temporal and coarse spatial resolution (10 km) from Lagrangian L1 point. During the course of the day, EPIC will view the same Earth surface area in the full range of solar and view zenith angles at equator with fixed scattering angle near the backscattering direction. This talk will describe a new aerosol retrieval/atmospheric correction algorithm developed for EPIC and tested with EPIC Simulator data. This algorithm uses the time series approach and consists of two stages: the first stage is designed to periodically re-initialize the surface spectral bidirectional reflectance (BRF) on stable low AOD days. Such days can be selected based on the same measured reflectance between the morning and afternoon reciprocal view geometries of EPIC. On the second stage, the algorithm will monitor the diurnal cycle of aerosol optical depth and fine mode fraction based on the known spectral surface BRF. Testing of the developed algorithm with simulated EPIC data over continental USA showed a good accuracy of AOD retrievals (10-20%) except over very bright surfaces.

Wang, Yujie↗

NASA NTRSDate not supplied

An Optimal Estimation Aerosol Retrieval Algorithm for Lidar-only and Combined Lidar Polarimeter Remote Sensors

Global measurements of aerosol vertical profile, composition, concentration, and size distribution are very important due to aerosol impacts on air quality, climate, clouds, and ocean ecosystems. We have developed a lidar-only and combined lidar and polarimeter algorithm to retrieve vertically-resolved profiles of aerosol microphysical properties. The new retrieval system is modular in design. It consists of three modules, a vertically-resolved aerosol profile retrieval module for lidar data, an aerosol and cloud/ocean retrieval module for polarimeter data, and a combined retrieval module for both lidar and polarimeter measurements. In addition to performing optimal estimation retrievals on various data sources, we have designed the system so that it can be used to carry out aerosol retrieval performance trade studies for various lidar and polarimeter configurations. For example, the retrieval system can take inputs from attenuated backscatter lidar at two wavelengths (e.g. CALIPSO like instrument), aerosol backscattering measured at two wavelengths and and aerosol extinction measured at one wavelength (HSRL-1), or aerosol backscattering measured at three wavelengths and aerosol extinction measured at two wavelengths (HSRL-1) (HSRL-2). We have applied the lidar-only algorithm to both simulated data and various field campaign data (DISCOVER-AQ, CHARMS, TCAP, and ORACLES). For polarimeter-only modules, we have done the same for SABOR, TCAP, NAAMES, and ORACLES data. We have applied the combined retrieval algorithm to ORACLES data. The simulated retrieval studies show that the combined lidar+polarimeter retrieval provides much higher information content relative to their individual counterparts for retrieving effective radius, particle concentrations, and absorption properties.

Xu Liu↗

DOE OSTI2016

Optimal Execution of Co-analysis for Large-scale Molecular Dynamics Simulations

The analysis of scientific simulation data enables scientists to derive insights from their simulations. This analysis of the simulation output can be performed at the same execution site as the simulation using the same resources or can be done at a different site. The optimal output frequency is challenging to decide and is often chosen empirically. We propose a mathematical formulation for choosing the optimal frequency of data transfer for analysis and the feasibility of performing the analysis, under the given resource constraints such as network bandwidth, disk space, available memory, and computation time. We propose formulations for two cases of co-analysis -- local and remote. We consider various analyses features such as computation time, input data and memory requirement, importance of the analysis and minimum frequency required for performing the analysis. We demonstrate the effectiveness of our approach using molecular dynamics applications on the Mira and Edison supercomputers.

analysis↗

DOE OSTI2016

Finite state projection based bounds to compare chemical master equation models using single-cell data

Emerging techniques now allow for precise quantification of distributions of biological molecules in single cells. These rapidly advancing experimental methods have created a need for more rigorous and efficient modeling tools. Here, we derive new bounds on the likelihood that observations of single-cell, single-molecule responses come from a discrete stochastic model, posed in the form of the chemical master equation. These strict upper and lower bounds are based on a finite state projection approach, and they converge monotonically to the exact likelihood value. These bounds allow one to discriminate rigorously between models and with a minimum level of computational effort. In practice, these bounds can be incorporated into stochastic model identification and parameter inference routines, which improve the accuracy and efficiency of endeavors to analyze and predict single-cell behavior. We demonstrate the applicability of our approach using simulated data for three example models as well as for experimental measurements of a time-varying stochastic transcriptional response in yeast.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Final Technical Report for ARRA Funding

Final technical report of the University of Minnesota experimental high energy physics group for ARRA support. The Cryogenic Dark Matter Experiment (CDMS) used the funds received to construct a new passive shield to protect a high-purity germanium detector located in the Soudan mine in Northern Minnesota from cosmic rays. The BESIII and the CMS groups purchased computing hardware to assemble computer farms for data analysis and to generate large volumes of simulated data for comparison with the data collected.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

In Situ Inference for Earth System Predictability

Focal Area: Focal Area 3: Insight gleaned from complex simulated data using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: An understanding of future evolution in precipitation extremes is critical to numerous DOE mission questions. Extreme events are by nature short time-scale events that are difficult to diagnose in available model data. Accurate modeling of extreme events necessarily requires high spatial resolution at the storm scale locally. However, the environment in which storms grow is dependent on global, remote, processes. These complex spatiotemporal relationships are impossible to diagnose at resolutions required to accurately model storms responsible for extreme precipitation. At exascale, climate simulations will produce results at fine enough resolution to investigate these relationships. However, the resulting data from these simulations will be far too large to save for post-simulation analysis. We advocate for fitting statistical models inside the simulations as they run, a context known as in situ, which will facilitate scientific investigations using the full fine-scale data stream. Figure 1 shows an example of the type of model we could consider, a Bayesian hierarchical spatial regression model. Precipitation extremes at each grid cell are modeled using extreme value distributions. Since extremes are rare, fitting models to individual grid cells can result in high variance and poor estimates. Instead, the model can be made more robust by smoothing the parameters of the extreme value model across space. Additionally, the parameters themselves can be functionally linked to other variables elsewhere in the simulation. Thus, we can use the fine-scale data to build more robust models for extremes that link extreme behavior to other climate patterns.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2022

Quantifying Errors in 3D CME Parameters Derived from Synthetic Data Using White-Light Reconstruction Techniques

Current efforts in space weather forecasting of CMEs have been focused on predicting their arrival time and magnetic structure. To make these predictions, methods have been developed to derive the true CME speed, size, position, and mass, among others. Difficulties in determining the input parameters for CME forecasting models arise from the lack of direct measurements of the coronal magnetic fields and uncertainties in estimating the CME 3D geometric and kinematic parameters after eruption. White-light coronagraph images are usually employed by a variety of CME reconstruction techniques that assume more or less complex geometries. This is the first study from our International Space Science Institute (ISSI) team “Understanding Our Capabilities in Observing and Modeling Coronal Mass Ejections”, in which we explore how subjectivity affects the 3D CME parameters that are obtained from the Graduated Cylindrical Shell (GCS) reconstruction technique, which is widely used in CME research. To be able to quantify such uncertainties, the “true” values that are being fitted should be known, which are impossible to derive from observational data. We have designed two different synthetic scenarios where the “true” geometric parameters are known in order to quantify such uncertainties for the first time. We explore this by using two sets of synthetic data: 1) Using the ray-tracing option from the GCS model software itself, and 2) Using 3D magnetohydrodynamic (MHD) simulation data from the Magnetohydrodynamic Algorithm outside a Sphere code. Our experiment includes different viewing configurations using single and multiple viewpoints. CME reconstructions using a single viewpoint had the largest errors and error ranges overall for both synthetic GCS and simulated MHD white-light data. As the number of viewpoints increased from one to two, the errors decreased by approximately 4° in latitude, 22° in longitude, 14° in tilt, and 10° in half-angle. Our results quantitatively show the critical need for at least two viewpoints to be able to reduce the uncertainty in deriving CME parameters. We did not find a significant decrease in errors when going from two to three viewpoints for our specific hypothetical three spacecraft scenario using synthetic GCS white-light data. As we expected, considering all configurations and numbers of viewpoints, the mean absolute errors in the measured CME parameters are generally significantly higher in the case of the simulated MHD white-light data compared to those from the synthetic white-light images generated by the GCS model. We found the following CME parameter error bars as a starting point for quantifying the minimum error in CME parameters from white-light reconstructions: Δθ (latitude)=6° +2° -3° , Δϕ (longitude)=11° +18° -6° , Δγ (tilt)=25° +8° -7° , Δx (half-angle)=10° +12° -6° , Δh (height)=0.6 +1.2 -0.4 R ⨀ , and Δκ (ratio)=0.1 +0.03 -0.02 .

Coronal mass ejections↗

NASA NTRS2022

Quantifying Errors in 3D CME Parameters Derived From Synthetic Data Using White-Light Reconstruction Techniques

Coronal mass ejections↗

DOE OSTI2016

Role of temperature on static correlational properties in a spin-polarized electron gas

We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with the simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

A GATE evaluation of the sources of error in quantitative {sup 90}Y PET

Purpose: Accurate reconstruction of the dose delivered by {sup 90}Y microspheres using a postembolization PET scan would permit the establishment of more accurate dose–response relationships for treatment of hepatocellular carcinoma with {sup 90}Y. However, the quality of the PET data obtained is compromised by several factors, including poor count statistics and a very high random fraction. This work uses Monte Carlo simulations to investigate what impact factors other than low count statistics have on the quantification of {sup 90}Y PET. Methods: PET acquisitions of two phantoms—a NEMA PET phantom and the NEMA IEC PET body phantom-containing either {sup 90}Y or {sup 18}F were simulated using GATE. Simulated projections were created with subsets of the simulation data allowing the contributions of random, scatter, and LSO background to be independently evaluated. The simulated projections were reconstructed using the commercial software for the simulated scanner, and the quantitative accuracy of the reconstruction and the contrast recovery of the reconstructed images were evaluated. Results: The quantitative accuracy of the {sup 90}Y reconstructions were not strongly influenced by the high random fraction present in the projection data, and the activity concentration was recovered to within 5% of the known value. The contrast recovery measured for simulated {sup 90}Y data was slightly poorer than that for simulated {sup 18}F data with similar count statistics. However, the degradation was not strongly linked to any particular factor. Using a more restricted energy range to reduce the random fraction in the projections had no significant effect. Conclusions: Simulations of {sup 90}Y PET confirm that quantitative {sup 90}Y is achievable with the same approach as that used for {sup 18}F, and that there is likely very little margin for improvement by attempting to model aspects unique to {sup 90}Y, such as the much higher random fraction or the presence of bremsstrahlung in the singles data.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2022

The Effect of Surface Heating Heterogeneity on Boundary Layer Height and Its Dependence on Background Wind Speed

The planetary boundary layer height (PBLH) is a fundamental variable of the planetary boundary layer (PBL). The effect of surface heterogeneity is challenging in the PBL parameterization for numerical weather and climate models. Here we use large eddy simulation data to investigate the impact of surface heating heterogeneity on the PBLH spatial variations and mean values over a domain of typical mesoscale model grid size. It is found that this impact depends on background wind condition. Variance decomposition and Fourier spectra both reveal that for the fully developed sheared convective PBL, surface heterogeneity contributes little to the spatial variation of PBLH, except for the case with heterogeneity scale of 14.4 km. This suggests that surface heterogeneity with length scales less than ~10 km, which is typical for mesoscale modeling, does not induce significant subgrid spatial variation of PBLH. The domain-averaged PBLH is found to generally increase as surface heterogeneity scale decreases, until reaching the scale on the order of PBLH. The findings can be used to inform the parameterization development of PBL processes over heterogeneous surface.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Geometric GNNs for charged particle tracking at GlueX

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of graphical processing units (GPUs). Finally, we compare the GNN implementation on GPU and field-programmable gate array and describe the trade-off.

batched GNN pipeline↗

DOE OSTI2023

Gaussian process hydrodynamics

Abstract We present a Gaussian process (GP) approach, called Gaussian process hydrodynamics (GPH) for approximating the solution to the Euler and Navier-Stokes (NS) equations. Similar to smoothed particle hydrodynamics (SPH), GPH is a Lagrangian particle-based approach that involves the tracking of a finite number of particles transported by a flow. However, these particles do not represent mollified particles of matter but carry discrete/partial information about the continuous flow. Closure is achieved by placing a divergence-free GP prior ξ on the velocity field and conditioning it on the vorticity at the particle locations. Known physics (e.g., the Richardson cascade and velocity increment power laws) is incorporated into the GP prior by using physics-informed additive kernels. This is equivalent to expressing ξ as a sum of independent GPs ξ l , which we call modes, acting at different scales (each mode ξ l self-activates to represent the formation of eddies at the corresponding scales). This approach enables a quantitative analysis of the Richardson cascade through the analysis of the activation of these modes, and enables us to analyze coarse-grain turbulence statistically rather than deterministically. Because GPH is formulated by using the vorticity equations, it does not require solving a pressure equation. By enforcing incompressibility and fluid-structure boundary conditions through the selection of a kernel, GPH requires significantly fewer particles than SPH. Because GPH has a natural probabilistic interpretation, the numerical results come with uncertainty estimates, enabling their incorporation into an uncertainty quantification (UQ) pipeline and adding/removing particles (quanta of information) in an adapted manner. The proposed approach is suitable for analysis because it inherits the complexity of state-of-the-art solvers for dense kernel matrices and results in a natural definition of turbulence as information loss. Numerical experiments support the importance of selecting physics-informed kernels and illustrate the major impact of such kernels on the accuracy and stability. Because the proposed approach uses a Bayesian interpretation, it naturally enables data assimilation and predictions and estimations by mixing simulation data and experimental data.

Mathematics↗

DOE OSTI2019

An anomaly detection framework for dynamic systems using a Bayesian hierarchical framework

Complex systems are susceptible to many types of anomalies, faults, and abnormal behavior caused by a variety of off-nominal conditions that may ultimately result in major failures or catastrophic events. Early and accurate detection of these anomalies using system inputs and outputs collected from sensors and smart devices has become a challenging problem and an active area of research in many application domains. In this article, we present a new Bayesian hierarchical framework that is able to model the relationship between system inputs (sensor measurements) and outputs (response variables) without imposing strong distributional/parametric assumptions while using only a subset of training samples and sensor attributes. Then, an optimal cost-sensitive anomaly detection framework is proposed to determine whether a sample is an anomalous one taking into consideration the trade-off between misclassification errors and detection rates. The model can be used for both supervised and unsupervised settings depending on the availability of data regarding the behavior of the system under anomaly conditions. The unsupervised model is particularly useful when it is prohibitive to identify in advance the anomalies that a system may present and where no data are available regarding the behavior of the system under anomaly conditions. A Bayesian hierarchical setting is used to structure the proposed framework and help with accommodating uncertainty, imposing interpretability, and controlling the sparsity and complexity of the proposed anomaly detection framework. A Markov chain Monte Carlo algorithm is also developed for model training using past data. Furthermore, the numerical experiments conducted using a simulated data set and a wind turbine data set demonstrate the successful application of the proposed work for system response modeling and anomaly detection.

17 WIND ENERGY↗

DOE OSTI2016

Reduced order models for assessing CO 2 impacts in shallow unconfined aquifers

Risk assessment studies of potential CO 2 sequestration projects consider many factors, including the possibility of brine and/or CO 2 leakage from the storage reservoir. Detailed multiphase reactive transport simulations have been developed to predict the impact of such leaks on shallow groundwater quality; however, these simulations are computationally expensive and thus difficult to directly embed in a probabilistic risk assessment analysis. Here we present a process for developing computationally fast reduced-order models which emulate key features of the more detailed reactive transport simulations. A large ensemble of simulations that take into account uncertainty in aquifer characteristics and CO 2 /brine leakage scenarios were performed. Twelve simulation outputs of interest were used to develop response surfaces (RSs) using a MARS (multivariate adaptive regression splines) algorithm (Milborrow, 2015). A key part of this study is to compare different measures of ROM accuracy. We then show that for some computed outputs, MARS performs very well in matching the simulation data. The capability of the RS to predict simulation outputs for parameter combinations not used in RS development was tested using cross-validation. Again, for some outputs, these results were quite good. For other outputs, however, the method performs relatively poorly. Performance was best for predicting the volume of depressed-pH-plumes, and was relatively poor for predicting organic and trace metal plume volumes. We believe several factors, including the non-linearity of the problem, complexity of the geochemistry, and granularity in the simulation results, contribute to this varied performance. The reduced order models were developed principally to be used in probabilistic performance analysis where a large range of scenarios are considered and ensemble performance is calculated. We demonstrate that they effectively predict the ensemble behavior. But, the performance of the RSs is much less accurate when used to predict time-varying outputs from a single simulation. If an analysis requires only a small number of scenarios to be investigated, computationally expensive physics-based simulations would likely provide more reliable results. Finally, if the aggregate behavior of a large number of realizations is the focus, as will be the case in probabilistic quantitative risk assessment, the methodology presented here is relatively robust.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Observing correlations between dark matter accretion and galaxy growth: II. testing the impact of galaxy mass, star formation indicator, and neighbour colours

A crucial question in galaxy formation is what role new accretion has in star formation. Theoretical models have predicted a wide range of correlation strengths between halo accretion and galaxy star formation. Previously, we presented a technique to observationally constrain this correlation strength for isolated Milky Way mass galaxies at z ~ 0.12, based on the correlation between halo accretion and the density profile of neighbouring galaxies. By applying this technique to both observational data from the Sloan Digital Sky Survey and simulation data from the UNIVERSEMACHINE , where we can test different correlation strengths, we ruled out positive correlations between dark matter accretion and recent star formation activity. In this work, we expand our analysis by (1) applying our technique separately to red and blue neighbouring galaxies, which trace different infall populations, (2) correlating dark matter accretion rates with D n 4000 measurements as a longer-term quiescence indicator than instantaneous star-formation rates, and (3) analysing higher-mass isolated central galaxies with 10 11.0 < M * /M ⊙ < 10 11.5 out to z ~ 0.18. Finally, in all cases, our results are consistent with non-positive correlation strengths with ≳ 85 percent confidence, which is most consistent with models where processes such as gas recycling dominate star formation in massive z = 0 galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Turbulent transport and mixing in transitional Rayleigh-Taylor unstable flow: A priori assessment of gradient-diffusion and similarity modeling

Data from a 1152×760×1280 direct numerical simulation of a Rayleigh-Taylor mixing layer modeled after a small-Atwood-number water-channel experiment is used to investigate the validity of gradient diffusion and similarity closures a priori. The budgets of the mean flow, turbulent kinetic energy, turbulent kinetic energy dissipation rate, heavy-fluid mass fraction variance, and heavy-fluid mass fraction variance dissipation rate transport equations across the mixing layer were previously analyzed at different evolution times to identify the most important transport and mixing mechanisms. Here a methodology is introduced to systematically estimate model coefficients as a function of time in the closures of the dynamically significant terms in the transport equations by minimizing the L2 norm of the difference between the model and correlations constructed using the simulation data. It is shown that gradient-diffusion and similarity closures used for the turbulent kinetic energy K, turbulent kinetic energy dissipation rate ε, heavy-fluid mass fraction variance S, and heavy-fluid mass fraction variance dissipation rate χ equations capture the shape of the exact, unclosed profiles well over the nonlinear and turbulent evolution regimes. Using order-of-magnitude estimates for the terms in the exact transport equations and their closure models, it is shown that several of the standard closures for the turbulent production and dissipation (destruction) must be modified to include Reynolds-number scalings appropriate for Rayleigh-Taylor flow at small to intermediate Reynolds numbers. The late-time, large Reynolds number coefficients are determined to be different from those used in shear flow applications and largely adopted in two-equation Reynolds-averaged Navier-Stokes (RANS) models of Rayleigh-Taylor turbulent mixing. In addition, it is shown that the predictions of the Boussinesq model for the Reynolds stress agree better with the data when additional buoyancy-related terms are included. It is shown that an unsteady RANS paradigm is needed to predict the transitional flow dynamics from early evolution times, analogous to the small Reynolds number modifications in RANS models of wall-bounded flows in which the production-to-dissipation ratio is far from equilibrium. Although the present study is specific to one particular flow and one set of initial conditions, the methodology could be applied to calibrations of other Rayleigh-Taylor flows with different initial conditions (which may give different results during the early-time, transitional flow stages, and perhaps asymptotic stage). Finally, the implications of these findings for developing high-fidelity eddy viscosity-based turbulent transport and mixing models of Rayleigh-Taylor turbulence are discussed.

42 ENGINEERING↗