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NASA NTRS2023

Simulated Inherent Optical Properties of Aquatic Particles Using the Equivalent Algal Populations (EAP) Model

Paired measurements of phytoplankton absorption and backscatter, the inherent optical properties central to the interpretation of ocean colour remote sensing data, are notoriously rare. We present a dataset of Chlorophyll a (Chl a) -specific phytoplankton absorption, scatter and backscatter for 17 different phytoplankton groups, derived from first principles using measured in vivo pigment absorption and a well-validated semi-analytical coated sphere model which simulates the full suite of biophysically consistent phytoplankton optical properties. The optical properties of each simulated phytoplankton cell are integrated over an entire size distribution and are provided at high spectral resolution. The model code is additionally included to enable user access to the complete set of wavelength-dependent, angularly resolved volume scattering functions. This optically coherent dataset of hyperspectral optical properties for a set of globally significant phytoplankton groups has potential for use in algorithm development towards the optimal exploitation of the new age of hyperspectral satellite radiometry.

Equivalent Algal Populations↗

DOE OSTI2023

The Misrepresentation of the Southern African Easterly Jet in Models and Its Implications for Aerosol, Clouds, and Precipitation Distributions

The southern African easterly jet (AEJ-S) is an important midtropospheric feature critical to understanding the tropical convective system over central Africa and the aerosol–cloud interactions over the southeast Atlantic Ocean. However, it remains unclear how well models represent the AEJ-S and its influence on aerosol transport, clouds, and precipitation distribution. Here, in this work, we use ground- and satellite-based observations and reanalysis datasets to assess the representation of AEJ-S in the Coupled Model Intercomparison Project phase 6 (CMIP6) models between September and October during the peak of midtropospheric winds, aerosol transport, clouds, and precipitation. We find that most CMIP6 models have difficulty accurately simulating the strength, position, and spatial distribution of the AEJ-S. Specifically, the AEJ-S is relatively weaker and at a slightly lower altitude in the ensemble of CMIP6 models than represented by observation and reanalysis datasets. To assess the influence of the misrepresented the AEJ-S on CMIP6-simulated aerosol, clouds, and precipitation distributions, we performed composite analyses using models with low and high biases based on the estimates of their midtropospheric easterly wind speed. We find that the misrepresentation of the AEJ-S in CMIP6 models is associated with the overestimation of clouds and precipitation over central Africa, the underestimation of clouds over the southeast Atlantic Ocean, and the limitation of aerosol transport over the continent or the deviation of its spatial distribution from the typical zonal transport over the Atlantic Ocean. Because aerosols, clouds, and precipitation are important components of the regional climate system, we conclude that accurate representation of the AEJ-S is essential over central Africa and the southeast Atlantic Ocean.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2023

An Evaluation of A Physics-Based Firn Model and A Semi-Empirical Firn Model Across the Greenland Ice Sheet (1980–2020)

The Greenland Ice Sheet's (GrIS) firn layer buffers the ice sheet's contribution to sea level rise by storing meltwater in its pore space. However, available pore space and meltwater retention capability is lost due to ablation of the firn layer and refreezing of meltwater as near-surface ice slabs in the firn. Understanding how firn properties respond to climate is important for constraining the GrIS's future contribution to sea level rise in a warming climate. Observations of firn density provide detailed information about firn properties, but they are spatially and temporally limited. Here we use two firn models, the physics-based SNOWPACK model and the Community Firn Model configured with a semi-empirical densification equation (CFM-GSFC), to quantify firn properties across the GrIS from 1980 through 2020. We use an identical forcing (Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) atmospheric reanalysis) for SNOWPACK and the CFM-GSFC in order to isolate firn model differences. To evaluate the models, we compare simulated firn properties, including firn air content (FAC), to measurements from the Surface Mass Balance and Snow on Sea Ice Working Group (SUMup) dataset of snow and firn density. Both models perform well (mean absolute percentage errors of 14 % in SNOWPACK and 16 % in the CFM-GSFC), though their performance is hindered by the spatial resolution of the atmospheric forcing. In the ice-sheet-wide simulations, the 1980–1995 average spatially integrated FAC (i.e., air volume in the firn) for the upper 100 m is 34 645 km 3 from SNOWPACK and 28 581 km 3 from the CFM-GSFC. The discrepancy in the magnitude of the modeled FAC stems from differences in densification with depth and variations in the sensitivity of the models to atmospheric forcing. In more recent years (2005–2020), both models simulate substantial depletion of pore space. During this period, the spatially integrated FAC across the entire GrIS decreases by 3.2 % (−66.6 km 3 yr −1 ) in SNOWPACK and 1.5 % (−17.4 km 3 yr −1 ) in the CFM-GSFC. These differing magnitudes demonstrate how model differences propagate throughout the FAC record. Over the full modeled record (1980–2020), SNOWPACK simulates a loss of pore space equivalent to 3 mm of sea level rise buffering, while the CFM-GSFC simulates a loss of 1 mm. The greatest depletion in FAC is along the margins and especially along the western margin where observations and models show the formation of near-surface, low-permeability ice slabs that may inhibit meltwater storage.

Megan Thompson-Munson↗

NASA NTRSDate not supplied

A Comprehensive Forward Model for Spaceborne Radar Instruments

We present the development and validation of a comprehensive forward model designed to enhance remote sensing capabilities of spaceborne radar instruments. To overcome limitations in existing models, we integrated a Discrete Dipole Approximation (DDA) cloud scattering database into our Radiative Transfer Model (RTM), focusing on microwave frequencies. By simulating the optical properties of non-spherical frozen hydrometeors, the DDA technique effectively reduced discrepancies between simulated and observed values, surpassing traditional Mie tables. The evaluation of DDA lookup tables involved comparisons with a collocated dataset comprising short-term forecasts and satellite microwave data, providing evidence of their superiority. Additionally, we address the challenges of assimilating active radar measurements, which offer vertically resolved insights into clouds and precipitation. We explored the assimilation of spaceborne radar measurements in Numerical Weather Prediction (NWP) models by integrating a forward radar model, along with its adjoint and tangent linear, into the data assimilation system. Evaluation using CloudSat measurements demonstrated promising agreement between simulations and observations, particularly when the input hydrometeor profiles aligned with the measured reflectivity profiles, showcasing the potential of the developed forward radar model. Moreover, we discuss other challenges in radar measurement assimilation within NWP models, including potential observation errors and biases.

Isaac Moradi↗

DOE OSTI2022

Denoising Convolutional Networks to Accelerate Detector Simulation

The high accuracy of detector simulation is crucial for modern particle physics experiments. However, this accuracy comes with a high computational cost, which will be exacerbated by the large datasets and complex detector upgrades associated with next-generation facilities such as the High Luminosity LHC. We explore the viability of regression-based machine learning (ML) approaches using convolutional neural networks (CNNs) to "denoise" faster, lower-quality detector simulations, augmenting them to produce a higher-quality final result with a reduced computational burden. The denoising CNN works in concert with classical detector simulation software rather than replacing it entirely, increasing its reliability compared to other ML approaches to simulation. We obtain promising results from a prototype based on photon showers in the CMS electromagnetic calorimeter. Future directions are also discussed.

Banerjee, Sunanda↗

DOE OSTI2021

Denoising Convolutional Networks to Accelerate Detector Simulation [Poster]

The high accuracy of detector simulation is crucial for modern particle physics experiments. However, this accuracy comes with a high computational cost, which will be exacerbated by the large datasets and complex detector upgrades associated with next-generation facilities such as the High Luminosity LHC. We explore the viability of regression-based machine learning (ML) approaches using convolutional neural networks (CNN) to ``denoise'' faster, lower-quality detector simulations, augmenting them to produce a higher-quality final result with a reduced computational burden. The denoising CNN works in concert with classical detector simulation software rather than replacing it entirely, increasing its reliability compared to other ML approaches to simulation. We obtain promising results from a prototype based on photon showers in the CMS electromagnetic calorimeter. Future directions are also discussed.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

SCALING AN URBAN EMERGENCY EVACUATION FRAMEWORK: CHALLENGES AND PRACTICES

Critical infrastructure disruption, caused by severe weather events, natural disasters, terrorist attacks, etc., has significant impacts on urban transportation systems. We built a computational framework to simulate urban transportation systems under critical infrastructure disruption in order to aid real-time emergency evacuation. This framework will use large scale datasets to provide a scalable tool for emergency planning and management. Our framework, World-Wide Emergency Evacuation (WWEE), integrates population distribution and urban infrastructure networks to model travel demand in emergency situations at global level. Also, a computational model of agent-based traffic simulation is used to provide an optimal evacuation plan for traffic operation purpose [1]. In addition, our framework provides a web-based high resolution visualization tool for emergency evacuation modelers and practitioners. We have successfully tested our framework with scenarios in both United States (Alexandria, VA) and Europe (Berlin, Germany) [2]. However, there are still some major drawbacks for scaling this framework to handle big data workloads in real time. On our back-end, lack of proper infrastructure limits us in ability to process large amounts of data, run the simulation efficiently and quickly, and provide fast retrieval and serving of data. On the front-end, the visualization performance of microscopic evacuation results is still not efficient enough due to high volume data communication between server and client. We are addressing these drawbacks by using cloud computing and next-generation web technologies, namely Node.js, NoSQL, WebGL, Open Layers 3 and HTML5 technologies. We will describe briefly about each one and how we are using and leveraging these technologies to provide an efficient tool for emergency management organizations. Our early experimentation demonstrates that using above technologies is a promising approach to build a scalable and high performance urban emergency evacuation framework that can improve traffic mobility and safety under critical infrastructure disruption in today s socially connected world.

cloud computing↗

DOE OSTI2026

A generative machine learning model for designing metal hydrides applied to hydrogen storage

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized hydrides, which constrains the discovery of optimal candidates. This work presents a framework that integrates causal discovery with a lightweight generative machine learning model to generate novel metal hydride candidates that may not exist in current databases. Using a dataset of 450 samples (270 training, 90 validation, and 90 testing), the model generates 1000 candidates. After ranking and filtering, six previously unreported chemical formulas and crystal structures are identified, four of which are validated by density functional theory simulations and show strong potential for future experimental investigation. Overall, the proposed framework provides a scalable and time-efficient approach for expanding hydrogen storage datasets and accelerating materials discovery.

generative model↗

DOE OSTI2021

Battery Performance, Thermal, and Life Modeling for Southern California Edison (Cooperative Research and Development Final Report)

The objective of this project is to develop battery performance models, thermal models and life models for SCE to use in simulation and analysis of grid services involving energy storage. NREL will fit the models to three separate chemistries using test data provided by SCE. The dataset for each chemistry will include electrical, thermal and aging response to different temperatures and cycling conditions, measured under a variety of cell-level and module-level experiments described in SCE test protocol documents. Once tuned to a test dataset, the battery system model software will provide predictions of battery energy and power loss, and thus cycle and calendar life, for any energy storage grid service power profile of interest to SCE. The automated battery life modeling and simulation tool can also be applied to any other grid battery systems as long as necessary input data is available to accelerate battery model development and battery lifetime analysis.

25 ENERGY STORAGE↗

NASA NTRSDate not supplied

Qualitative Comparison of Pathfinder Three-Dimensional Transient Gas Granular Simulation Results to Imagery from a Subscale, Reduced Pressure Plume Surface Interaction Ground Test

NASA’s Game Changing Development Program, funded by NASA’s Space Technology Mission Directorate, the development of simulation capability for the prediction of extra-terrestrial Plume Surface Interaction (PSI) environments has been undertaken by the Fluid Dynamics Branch at NASA/MSFC. The PSI Project, planned to be completed over a four year period, contains a Predictive Simulation Capability (PSC) Element focused on creating simulation capability for the reliable and accurate prediction of PSI in Martian (~600 Pa) and Lunar (vacuum) ambient environments. In addition to the PSC Element, the PSI Project also contains a companion Ground Testing Element for development of focused datasets for validation of predictive capability as well as a Flight-focused Instrumentation Element. This paper describes the first Pathfinder three-dimensional, transient simulation of the test configuration used to acquire erosion and cratering test data as part of the Physics Focused Ground Test conducted by the PSI Project in FY2021. This first pathfinder simulation was conducted using the Loci/GGFS (Gas Granular Flow Solver), a computational fluid dynamics tool developed in part with funding provided by the PSI Project. Crater growth and ejecta flow paths from the pathfinder simulation is compared to raw high-speed imagery PFGT results of the crater growth. There is significant similarity of test and simulation to warrant expending resources on a more rigorous quantitative Validation Assessment.

J S West↗

NASA NTRSDate not supplied

Qualitative Comparison of Pathfinder Three-Dimensional Transient Gas Granular Simulation Results to Imagery from a Subscale, Reduced Pressure Plume Surface Interaction Ground Test

Jeff West↗

NASA NTRS2019

How Well Does NASA GEOS Model Perform in Simulating Dust Deposition into the Tropical Atlantic Ocean?

Massive dust emitted from North Africa can transport long distances across the tropical Atlantic Ocean, reaching the Americas. Dust deposition along the transit adds microorganisms and essential nutrients to marine ecosystem, which has important implications for biogeochemical cycle and climate. However, assessing the dust-ecosystemclimate interactions has been hindered in part by the paucity of dust deposition measurements and large uncertainties associated with oversimplified representations of dust processes in current models. We have recently produced a unique dataset of seasonal dust deposition flux and dust loss frequency into the tropical Atlantic Ocean at a nominal resolution of 200 km x 500 km by using the decade-long (2007-2016) record of aerosol three-dimensional distribution from four satellite sensors, namely CALIOP, MODIS, MISR, and IASI. On the basis of the ten-year average, the yearly dust deposition into the tropical Atlantic Ocean is estimated at 98-153 Tg. The dust deposition shows large spatial and temporal (on seasonal and interannual scale) variability. The satellite observations also yield an estimate of annual mean dust loss frequency of 0.052 ~ 0.078 d-1, a useful diagnostic that makes it possible to disentangle the dust transport and removal processes from the dust emissions when identifying the major factors contributing to the uncertainties and biases in the model simulated dust deposition. In this study, we use the dataset along with in situ and remote sensing observations to assess how well NASA GEOS model performs in simulating trans-Atlantic dust transport and deposition. We found that the GEOS modeling of dust deposition falls within the range of satellite-based estimates. However, this reasonable agreement in dust deposition is a compensation of the model's underestimate of dust emissions and overestimate of dust removal efficiency. Further, the overestimate of dust removal efficiency results largely from the model's overestimate of rainfall rate. Our results provide insights into the model's deficiencies at process level, which could better guide model improvements.

Yu, Hongbin↗

NASA NTRS1991

Observation and numerical simulation of a convective initiation during COHMEX

Under a synoptically undisturbed condition, a dual-peak convective lifecycle was observed with the COoperative Huntsville Meteorological EXperiment (COHMEX) observational network over a 24-hour period. The lifecycle included a multicell storm, which lasted about 6 hours, produced a peak rainrate exceeding 100 mm/hr, and initiated a downstream mesoscale convective system. The 24-hour accumulated rainfall of this event was the largest during the entire COHMEX. The downstream mesoscale convective system, unfortunately, was difficult to investigate quantitatively due to the lack of mesoscale observations. The dataset collected near the time of the multicell storm evolution, including its initiation, was one of the best datasets of COHMEX. In this study, the initiation of this multicell storm is chosen as the target of the numerical simulations.

Song, J. Aaron↗

DOE OSTI2025

A comparison of probabilistic generative frameworks for molecular simulations

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. Here, in this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: neural spline flows, conditional flow matching, and denoising diffusion probabilistic models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) neural spline flows do best at capturing mode asymmetry present in low-dimensional data, (ii) conditional flow matching outperforms other models for high-dimensional data with low complexity, and (iii) denoising diffusion probabilistic models appear the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib9 peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks.

Artificial intelligence↗

DOE OSTI2015

WE-AB-204-08: Uncertainties in Kinetic Modeling of Shortened Dynamic 18F-FMISO PET Due to Image Noise

Purpose: To assess uncertainties in voxel-wise kinetic modeling (KM) of dynamic 18F-FMISO PET (dPET) due to image noise for different lengths of dPET acquisitions. Methods: 12 tumor time activity curves (TACs) deduced from 6 head and neck cancer patient dPET datasets (45min dPET + 10min frames at ∼95min and ∼160min respectively) were modeled using an irreversible two-tissue compartment model to estimate kinetic rate constants (KRCs) k3, vB, K1, and K1/k2 (reference standard). For each modeled TAC, 1000 noisy TACs were simulated by adding Gaussian noise with standard deviation equivalent to that observed on a voxel level in GE DSTE PET-CT. KM was conducted for each set of noisy TACs using (i) full dataset (170min), and repeated using (ii) 105min and (iii) 45min shortened subsets, with an input function that was image-derived from the dPET dataset of matching length. Absolute value of percent difference between KRCs from noisy TACs as estimated from either of 3 datasets and reference standard KRCs was used to represent bias. Results: For all KRCs, bias was higher for shortened datasets. For k3, bias was lower when actual k3 was higher: from 7%±5% (170min), 9%±7% (105min), and 14%±11% (45min) (actual k3=0.0098), to 32%±25% (170min), 45%±34% (95min), and 79%±48% (45min) (actual k3=0.0008). Similar relationship was observed for vB, with bias being between ∼7% (actual vB=0.28) and ∼26–34% (actual vB=0.08). For K1 [K1/k2], bias was ∼6–10% [∼2–3%] (dependence on actual value of K1 [K1/k2] was not observed). Conclusion: Uncertainties in voxel-wise KM of shortened 18F-FMISO dPET due to image noisy only are larger for shorter acquisitions and, for k3 [vB], the bias was found to be inversely correlated with the actual values of k3 [vB]. Using 45min subset, k3, vB, K1, and K1/k2 could be estimated to within ∼15–80%, ∼10–35%, ∼10%, and ∼3%, respectively.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

LBNL Fault Detection and Diagnostics Datasets

These datasets can be used to evaluate and benchmark the performance accuracy of Fault Detection and Diagnostics (FDD) algorithms or tools. It contains operational data from simulation, laboratory experiments, and field measurements from real buildings for seven HVAC systems/equipment (rooftop unit, single-duct air handler unit, dual-duct air handler unit, variable air volume box, fan coil unit, chiller plant, and boiler plant). Each dataset includes a .pdf file to document key information necessary to understand the content and scope, multiple csv files containing all the time-series data for faults at different severity levels and one fault-free case, and a ttl file to visualize the data according to BRICK schema. The dataset was created by LBNL, PNNL, NREL, ORNL and Drexel University.

AC↗

DOE OSTI2016

Using GIS for Processing, Analysis and Visualization of Hydrological Model Data - 16202

The Applied Research Center at Florida International University (ARC-FIU) is supporting the soil and groundwater remediation efforts of the U.S. Department of Energy's (DOE's) Savannah River Site (SRS) by developing a surface water model to simulate the hydrology and the fate and transport of contaminants and sediment in the Tims Branch watershed. Advances in ArcGIS software through the development of spatial GIS database (geo-database) technology, coupled with the development of data models such as ArcHydro which possesses a spatial relational database management system (RDMS) schema and relationship structure specific to hydrologic systems, provides modelers with tools and applications to assist in the processing, analysis and visualization of flow and contaminant transport data. In addition, the coupling of this type of geo-database structure with a numerical modeling package such as MIKE SHE/MIKE 11 can serve as an efficient tool that significantly reduces the time needed for data preparation. The MIKE modeling system has a geographic information systems (GIS) user interface built into its system that can directly use GIS data for model inputs. GIS-based hydrologic models can provide a spatial element that other hydrologic models lack. GIS is important for processing and analysis of large spatio-temporal datasets derived from multiple sources that are being used for setting up of models, model calibration and simulation of flow and contaminant fate and transport. GIS-based approaches in hydrological modeling can also provide the benefit of combining different layers of geographic data to create new integrated information which can be quite useful for creating dependent or independent hydrological variables. ARC-FIU has developed an ArcGIS geo-database to support the hydrological modeling work being conducted at SRS. The SRS geo-database was developed based on the ArcHydro and ArcGIS Base Map data models with modifications made for project specific input parameters. The significance of this approach was to ensure its replicability for potential application at other DOE sites. The SRS geo-database assists in the storage and management of GIS and time series data being used for hydrological model development at Savannah River Site. Other GIS tools such as ArcGIS Model Builder coupled with Python scripting have enabled the automation of many of the repetitive geo-processing tasks required for pre- and post-processing of the hydrological modeling data. Automation of many of the data processing tasks has facilitated faster and hence more complex analyses of field test data. The toolbox created is also a scalable and reusable application that can be implemented in other watersheds. This paper describes the use of ArcGIS tools for the pre-processing, spatial delineation and analysis of hydrological model data; for automation of repetitive geo-processing tasks; and for visualization of different hydrological components of the Tims Branch watershed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2018

Influence of Precipitation Forcing Uncertainty on Hydrological Simulations with the NASA South Asia Land Data Assimilation System

Accurate meteorological estimates are critical for process-based hydrological simulationand prediction. This presents a significant challenge in mountainous Asia where in situmeteorological stations are limited and major river basins cross international borders. In thiscontext, remotely sensed and model-derived meteorological estimates are often necessary inputsfor distributed hydrological analysis. However, these datasets are difficult to evaluate on accountof limited access to ground data. In this case, the implications of uncertainty associated withprecipitation forcing for hydrological simulations is explored by driving the South Asia Land DataAssimilation System (South Asia LDAS) using a range of meteorological forcing products.MERRA2, GDAS, and CHIRPS produce a wide range of estimates for rainfall, which causes awidespread simulated streamflow and evapotranspiration. A combination of satellite-derived andlimited in situ data are applied to evaluate model simulations and, by extension, to constrain theestimates of precipitation. The results show that available gridded precipitation estimates based onin situ data may systematically underestimate precipitation in mountainous regions and thatperformance of gridded satellite-derived or modeled precipitation estimates varies systematicallyacross the region. Since no station-based data or product including station data is satisfactoryeverywhere, our results suggest that the evaluation of the hydrological simulation of streamflowand ET can be used as an indirect evaluation of precipitation forcing based on ground-basedproducts or in-situ data. South Asia LDAS produces reasonable evapotranspiration and streamflowwhen forced with appropriate meteorological forcing and the choice of meteorological forcingshould be made based on the geographical location as well as on the purpose of the simulations.

South Asia land data assimilation system (South As↗