CERES Angular Distribution Model Working Group Report
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Earth's radiation budget↗
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Numerical Simulation of Unsteady Aerodynamic Models
This report documents the results of the numerical simulations of unsteady aerodynamic models. The results focus on numerical accuracy and efficiency, and the robustness of the numerical methods. The aerodynamic models includes the classical Wagner and Kussner functions and the Leishman-Beddoes dynamic stall model. The simulations includes the numerical approximations of the Duhamel's integrals using both indicial (step) and impulse responses, the numerical integrations of the state-space models, and the exact solutions. The report also presents the conversion among different model representations.
Nguyen, Khanh Q.↗
Generative design of de novo proteins based on secondary-structure constraints using an attention-based diffusion model
We report two generative deep-learning models that predict amino acid sequences and 3D protein structures on the basis of secondary-structure design objectives via either the overall content or the per-residue structure. Both models are robust regarding imperfect inputs and offer de novo design capacity because they can discover new protein sequences not yet discovered from natural mechanisms or systems. The residue-level secondary-structure design model generally yields higher accuracy and more diverse sequences. These findings suggest unexplored opportunities for protein designs and functional outcomes within the vast amino acid sequences beyond known proteins. Our models, based on an attention-based diffusion model and trained on a dataset extracted from experimentally known 3D protein structures, offer numerous downstream applications in the conditional generative design of various biological or engineering systems. Future work could include additional conditioning and an exploration of other functional properties of the generated proteins for various properties beyond structural objectives.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Multizone Residential HVAC Modeling
This report will evaluate several building physics modeling tools to determine which are best suited for developing next-generation zoning technology. These modeling tools will be evaluated for their ability to predict room-level thermal loads, HVAC system operation, temperature and comfort predictions, and scalability. Any gaps in the existing tools will be identified and a path forward will be discussed.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Equivalent mechanical model of propellant sloshing in the workshop configuration of the Saturn S-4B Final report
Mechanical model for propellant sloshing in irregular compartmentation of S-4B Workshop configuration during roll and lateral excitations
Dodge, F. T.↗
Using Model Checking to Validate AI Planner Domain Models
This report describes an investigation into using model checking to assist validation of domain models for the HSTS planner. The planner models are specified using a qualitative temporal interval logic with quantitative duration constraints. We conducted several experiments to translate the domain modeling language into the SMV, Spin and Murphi model checkers. This allowed a direct comparison of how the different systems would support specific types of validation tasks. The preliminary results indicate that model checking is useful for finding faults in models that may not be easily identified by generating test plans.
Penix, John↗
Reduced Order Costs for CO 2 Saline Storage for Use in Energy Market Models
This report provides the results of a collaboration between NETL, Los Alamos National Laboratory (LANL) and FECM headquarters personnel. NETL's FECM/NETL CO 2 Saline Storage Cost Model (CO2_S_COM) and LANL's Sequestration of CO 2 Tool (SCO 2 T) model were run with the same assumptions to generate costs for 314 potential storage formations in the U.S. The two models gave similar results. The results from CO2S_COM were then aggregated into a smaller number of costs that can be utilized in energy market models. The report has a companion spreadsheet called red_ord_costs_CO2_S_COM with the reduced order costs. The spreadsheet can be viewed online here: https://www.netl.doe.gov/energy-analysis/details?id=fb6d93df-0702-47aa-8147-59a5ae0c7cfd
54 ENVIRONMENTAL SCIENCES↗
COLD-SAT dynamic model
This report discusses the development and underlying mathematics of a rigid-body computer model of a proposed cryogenic on-orbit liquid depot storage, acquisition, and transfer spacecraft (COLD-SAT). This model, referred to in this report as the COLD-SAT dynamic model, consists of both a trajectory model and an attitudinal model. All disturbance forces and torques expected to be significant for the actual COLD-SAT spacecraft are modeled to the required degree of accuracy. Control and experimental thrusters are modeled, as well as fluid slosh. The model also computes microgravity disturbance accelerations at any specified point in the spacecraft. The model was developed by using the Boeing EASY5 dynamic analysis package and will run on Apollo, Cray, and other computing platforms.
Adams, Neil S.↗
Vadose Zone Model for B-3A/B Pond for Composite Analysis
The objectives of the vadose modeling for the updated Hanford Site composite analysis (CA) are to simulate the flow and transport of water and radionuclide releases from the surface to the water table and to provide radionuclide transfer rates for the plateau to river (P2R) model, version 8.3 (CP-57037, Model Package Report: Plateau to River Groundwater Model, Version 8.3). Water additions include natural recharge and water discharged to the ground as a result of industrial processes associated with Hanford Site operations. Contaminant sources include radionuclides in water discharged to the ground during operations and radionuclides disposed “dry” in solid waste burial grounds or other means. The following 16 radionuclides were selected for this modeling effort; carbon-14 (C-14), chlorine-36 (Cl-36), tritium (H-3), iodine-129 (I-129), neptunium-237 (Np-237), rhenium-187 (Re-187), strontium-90 (Sr-90), technetium-99 (Tc-99), uranium-232 (U-232), uranium-233 (U-233), uranium-234 (U-234), uranium-235 (U-235), uranium-236 (U-236), uranium-238 (U-238), radium-226 (Ra-226), and thorium-230 (Th-230). The simulation time starts in 1943 and ends at 12070, which is 10,000 years after assumed Hanford Site closure in 2070. The parallel version of the Subsurface Transport Over Multiple Phases (STOMP) simulator officially named the exascale Subsurface Transport Over Multiple Phases (eSTOMP), is used to simulate flow and transport for the vadose models. The documentation for the STOMP code is comprehensive. The theoretical and numerical approaches applied in the STOMP code are documented in a published theory guide (PNNL-12030, STOMP Subsurface Transport Over Multiple Phases Version 2.0 Theory Guide). The code has undergone a rigorous verification procedure against analytical solutions, laboratory-scale experiments, and field-scale demonstrations. The application guide (PNNL-11216, STOMP Subsurface Transport Over Multiple Phases Application Guide) provides instructive examples in the application of the code to classical groundwater problems. The user’s guide (PNNL-15782, STOMP: Subsurface Transport Over Multiple Phases Version 4.0: User’s Guide) describes the general use, input file formatting, compilation, and execution of the code. The primary output of the vadose zone modeling is radionuclide transfer rates to the groundwater for input into the P2R model. The rates will be summed over the 100 by 100 m P2R grid cells that fall within the vadose zone model source domain. The Hanford Site Central Plateau was subdivided into 26 individual vadose zone models, with 13 in the 200 East Area and 13 in the 200 West Area. Waste sites that have a completed performance assessment (PA) or past-leak analysis were not included as sources of radionuclides. Instead the vadose zone to groundwater transfer rates of the Environmental Restoration Disposal Facility, Integrated Disposal Facility, US Ecology, and Waste Management Area C (WMA C) PAs and the past-leak analysis for WMA C were used as direct input to the P2R model. Each of the vadose zone models is documented in separate environmental calculation files (ECFs). This ECF describes the B-3A/B Ponds model. The scope of this ECF is to document the development and results of the B-3 A/B Ponds vadose zone model. CP-63515, Model Package Report: Central Plateau Vadose Zone Models, describes the approach, assumptions, process of determining the number of models required and domain of each model, input data, and processing common to all the models.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Vadose Zone Model for SALDS for Composite Analysis
The objectives of the vadose modeling for the updated Hanford Site composite analysis (CA) are to simulate the flow and transport of water and radionuclide releases from the surface to the water table and to provide radionuclide transfer rates for the plateau to river (P2R) model, version 8.3 (CP-57037, Model Package Report: Plateau to River Groundwater Model, Version 8.3). Water additions include natural recharge and water discharged to the ground as a result of industrial processes associated with Hanford Site operations. Contaminant sources include radionuclides in water discharged to the ground during operations and radionuclides disposed “dry” in solid waste burial grounds or other means. The following 16 radionuclides were selected for this modeling effort: carbon-14 (C-14), chlorine-36 (Cl-36), tritium (H-3), iodine-129 (I-129), neptunium-237 (Np-237), rhenium-187 (Re-187), strontium-90 (Sr-90), technetium-99 (Tc-99), uranium-232 (U-232), uranium-233 (U-233), uranium-234 (U-234), uranium-235 (U-235), uranium-236 (U-236), uranium-238 (U-238), radium-226 (Ra-226), and thorium-230 (Th-230). The simulation time starts in 1943 and ends at 12070, which is 10,000 years after assumed Hanford Site closure in 2070. The parallel version of the Subsurface Transport Over Multiple Phases (STOMP1) simulator, officially named the exascale Subsurface Transport Over Multiple Phases (eSTOMP) is used to simulate flow and transport for the vadose models. The documentation for the STOMP code is comprehensive. The theoretical and numerical approaches applied in the STOMP code are documented in a published theory guide (PNNL-12030, STOMP Subsurface Transport Over Multiple Phases Version 2.0 Theory Guide). The code has undergone a rigorous verification procedure against analytical solutions, laboratory-scale experiments, and field-scale demonstrations. The application guide (PNNL-11216, STOMP Subsurface Transport Over Multiple Phases Application Guide) provides instructive examples in the application of the code to classical groundwater problems. The user’s guide (PNNL-15782, STOMP: Subsurface Transport Over Multiple Phases Version 4.0: User’s Guide) describes the general use, input file formatting, compilation, and execution of the code. The primary output of the vadose zone modeling is radionuclide transfer rates to the groundwater for input into the P2R model. The rates will be summed over the 100 by 100 m P2R grid cells that fall within the vadose zone model source domain. The Hanford Site Central Plateau was subdivided into 26 individual vadose zone models, with 13 in the 200 East Area and 13 in the 200 West Area. Waste sites that have a completed performance assessment (PA) or past-leak analysis were not included as sources of radionuclides. Instead the vadose zone to groundwater transfer rates of the Environmental Restoration Disposal Facility, Integrated Disposal Facility, US Ecology, and Waste Management Area C (WMA C) PAs and the past-leak analysis for WMA C were used as direct input to the P2R model. Each of the vadose zone models is documented in separate environmental calculation files (ECFs). This ECF describes the State-Approved Land Disposal Site (SALDS) model. The scope of this ECF is to document the development and results of the SALDS vadose zone model. CP-63515, Model Package Report: Central Plateau Vadose Zone Models, describes the approach, assumptions, process of determining the number of models required and domain of each model, input data, and processing common to all the models.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Model Evaluation Protocol for Fire Models Involving Fuels at Liquefied Natural Gas Facilities.
This document provides a description of the model evaluation protocol (MEP) for pool fires, jet fires, and fireballs involving liquefied natural gas (LNG), refrigerant fluids, and byproducts at LNG facilities. The purpose of the MEP is to provide procedures regarding the assessment of a model's suitability to predict heat flux from fires. Three components, namely, a scientific assessment, model verification, and model validation comprise the MEP. The evaluation of a model satisfying these three components is to be documented in the form of a model evaluation report (MER). Discussion of models for the prediction of fire, detailed information on each of the three MEP components, the MEP procedure regarding new versions of previously approved models, and the format of the model evaluation report (MER) are provided.
03 NATURAL GAS↗
Model Evaluation Protocol for Fire Models Involving Fuels at Liquefied Natural Gas Facilities (Version 2)
This document provides a description of the model evaluation protocol (MEP) for pool fires, jet fires, and fireballs involving liquefied natural gas (LNG) and processing fuels at LNG facilities. The purpose of the MEP is to provide procedures regarding the assessment of a model’s suitability to predict heat flux from fires. Three components, namely, a scientific assessment, model verification, and model validation comprise the MEP. The evaluation of a model satisfying these three components is to be documented in the form of a model evaluation report (MER). Discussion of models for the prediction of fire, detailed information on each of the three MEP components, the MEP procedure regarding new versions of previously approved models, and the format of the model evaluation report (MER) are provided.
03 NATURAL GAS↗
Operational loopwheel suspension systems for Mars Rover demonstration model: Loopwheel failure report
The results are presented from the analysis of a failure which occurred in the fiberglass loop of one of the Loopwheel traction elements delivered to the Jet Propulsion Laboratory (JPL) for use on the JPL Mars Rover demonstration model. The loop failed in compression in the outer fibers forming a hinge which, through cycling, caused the inner fibers to break. The probable cause of this failure was the load being introduced as point loads at the center of the loop causing high compressive stresses and early buckling. To decrease the stress level and delay buckling, the tread lugs can be reshaped so that the entire lug contacts the ground when the loop is loaded. This can be accomplished through removal of lug material, starting with zero removal at the outer edge and linearly increasing to one-half of the lug thickness at the center.
West, E. J. M.↗
Advancing the Understanding of Cloud Microphysical Processes and Aerosol Indirect Effects in High-Latitude Mixed-Phase Clouds by Linking ARM Measurements with Climate Model Simulations (Final Report)
The key objectives of this project were to advance our understanding of cloud microphysical characteristics and aerosol indirect effects on mixed-phase clouds in high latitudes. To improve the representation of ice and mixed-phase clouds in Earth System Models (ESMs), we propose an integrated observation and modeling study of cloud macro- and microphysical properties, including spatial heterogeneities, mass partitioning between ice crystals and supercooled liquid water, effects of ice nucleating particles (INPs), and efficiency of secondary ice production (SIP), etc. Specifically, we took four main approaches in this project: (1) examining macro- and microphysical properties of ice and mixed-phase clouds based on in-situ and ground-based observations from multiple field campaigns funded by the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program, including the Mixed-Phase Arctic Cloud Experiment (M-PACE), Indirect and Semi-Direct Aerosol Campaign (ISDAC), Ice Nucleating Particle Sources at Oliktok Point (INPOP), ARM West Antarctic Radiation Experiment (AWARE), Measurements of Aerosols, Radiation, and Clouds over the Southern Ocean (MARCUS), and Macquarie Island Cloud and Radiation Experiment (MICRE); (2) evaluating the DOE Energy Exascale Earth System Model (E3SM) simulations based on observations, particularly for ice and mixed-phase cloud microphysical properties; (3) examining the impacts of INPs on ice and mixed-phase clouds. Specifically, a series of comparisons were conducted using observations over the Arctic, Southern Ocean, and Antarctica, including comparisons between the lower and higher southern latitudes as well as comparisons between the northern and southern hemispheres. In addition, aerosol indirect effects from distinct sources of dust particles were examined; and (4) investigating the impacts of SIP. Ultimately, these results helped to improve cloud microphysics and aerosol-cloud interaction parameterizations in the E3SM model. Overall, the project provided improved understanding regarding various factors, including thermodynamic, dynamic, and aerosol conditions, on the micro- and macrophysical properties of ice and mixed-phase clouds in the high latitudes. Resulting analysis helped to provide an improved physical basis for refining the current cloud microphysics parameterizations related to ice and mixed-phase clouds in E3SM.
54 ENVIRONMENTAL SCIENCES↗
Dynamic Behavior of Natural Seep Vents: Analysis of Field and Laboratory Observations and Modeling (Final Scientific/Technical Report)
In this project, we have analyzed data collected by the U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) in a high pressure water tunnel (HPWT) and data from two research cruises to natural seeps in the Gulf of Mexico to adapt and validate a numerical model to predict the dynamics of natural seeps in the deep oceans. The HPWT data include video observations of the shrinkage rate of individual methane and natural gas bubbles under simulated deep-water conditions. Field data were collected during two cruises by the Gulf Integrated Spill Research (GISR) Consortium led by Texas A&M University and funded by the Gulf of Mexico Research Initiative (GoMRI). These data included in situ observations from a remotely operated vehicle (ROV) of gas bubbles at two natural seep sites in the Gulf and acoustic observations of the natural seep bubble flares in the ocean water column. The acoustic data were from multibeam echosounders, one mounted in a forward-looking orientation on the ROV and another mounted down-looking in the haul of the ship. All of these laboratory and field data were focused on the dynamics of natural gas bubbles at temperatures and pressures favorable for clathrate hydrate formation between the gas and water. Our analyses of this data focused on understanding the mechanisms responsible for gas bubble dissolution within the hydrate stability zone (HSZ) of the oceans. Ice-like hydrate shells may form on the bubble-water interface under these conditions, and it was unknown how this might affect the mass transfer of gas into the ocean. We were able to extract bubble shrinkage rates from the HPWT datasets. Using this data we determined that mass transfer coefficients with and without a hydrate shell match empirical values for bubbles in contaminated systems (so-called dirty bubbles contaminated by naturally occurring surfactants). We also showed that free gas, and not gas hydrate, is the dominant dissolving phase when the hydrate sub-cooling is below 11 degree Celsius (temperature difference between hydrate the hydrate formation temperature and ambient temperator) or the pressure is reducing as bubbles rise through the ocean water column. Using this mass transfer model, our numerical model of bubble dissolution matched the over 200 HPWT experiments with an average error of 10% for predicting the bubble size at the end of an experiment. From field data in the literature, we also observed that gas bubbles dissolve faster when they are initially released, following mass transfer coefficients for so-called clean-bubbles (those not yet contaminated by surfactants). Shortly after release within the HSZ, a hydrate shell forms on the bubble-water interface, and the mass transfer reduces to rates matching those of dirty bubbles. We correlated this transition time from clean to dirty bubble behavior with the initial bubble surface area and the hydrate sub-cooling. With this model for hydrate formation time and using the mass transfer coefficients deduced from the HPWT data, we validated our numerical model for predicting the rise heights of natural seep flares in the oceans. Flare heights are commonly observed in haul-mounted acoustic multibeam data. The numerical model predicts bubbles to rise high in the ocean water column owing to the slower mass transfer rates for dirty bubbles that accompany the majority of their rise time. We found that the numerical model predictions matched the observed flare heights within 5% to 10% accuracy when we compared the rise heights of the largest bubbles released from the seafloor with the bubbles acoustically visible in the multibeam data. Bubbles become acoustically transparent as they shrink to sizes of order 1 mm in diameter for the multibeam frequencies used in the field. The forward-looking multibeam on the ROV also provided data on the lateral spreading of bubbles in natural seep flares. Our analysis of this data showed that spreading follows a diffusion process, with the effective diffusivity correlating with the wobbling length scale of these ellipsoidal bubbles. When we apply this diffusivity in a random displacement model of bubble spreading, our numerical simulations match closely the lateral spread observed by the M3 in the ocean water column. Finally, we compared the seep model predictions for the acoustic properties of these natural seep plumes with that observed by the acoustic instruments in the field. The M3 and EM 302 observations were converted to relative values of target strength using a calibration we obtained in the laboratory for the M3 and using an algorithm from the manufacturer for the EM 302. Comparing the numerical seep model to these data, we obtain good agreement over the whole height of rise of these bubble flares. This further validates the numerical model. Overall, our validated seep model captures the key dynamics of gas bubbles released from natural seeps in the oceans and helps to predict the fate of methane in the water column.
03 NATURAL GAS↗
Augmenting Topic Finding in the NASA Aviation Safety Reporting System using Topic Modeling
Context: The NASA Aviation and Safety Reporting System (ASRS) provides various publications to the aviation community (including individual anonymous reports, Callback, Database Search Requests, Directline, and Alerting Messages). Key to these publications are the timely processing of new reports, which is currently done mostly manually by ASRS staff, and which the volume increases yearly. Aim: We investigate whether existing topic modelling techniques are suitable to ease some of the manual effort, and to enhance it with additional visual cues regarding the process of grouping, sense making and labeling incoming (and previous) reports. Method: We evaluate the applicability of WarpLDA topic modelling results combined with three visualization tools, the first two of which have been extended by us in this work for ASRS: Termite, TopicFlow, and LDAVis. Based on the identified limitations in these tools, we propose a methodology for improving them, and evaluate their outputs using ASRS as our test dataset. Results: The user interfaces of Termite, Topicflow and LDAVis were found insufficient for sense-making of the narratives. Moreover, concerns regarding the stability of results due to the inherent randomness of topic modelling, and the lack of a measurable approach for evaluation against the existing ASRS manual workflow were also noted. Conclusion: While many tools to topic modeling and visualization have been proposed, more work is necessary before they can be applied in practical situations to improve existing manual workflows. The methodology presented and applied in this work contribute towards this effort.
ASRS↗
Enhancement of PyARC for Westinghouse Electric Company’s Lead Fast Reactor Design and Modeling (Final TCF Report)
Westinghouse Electric Company is a nuclear reactor vendor headquartered in the U.S. that is developing advanced reactor technology for the U.S. and global markets. Westinghouse has been relying on the neutronics Argonne Reactor Codes (ARC) executed through the NEAMS Workbench and its PyARC module that are developed under the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) and Advanced Reactor Technology (ART) – Fast Reactor programs. Through this user experience, Westinghouse identified several enhancements that would benefit the ARC codes’ usability by the US industry and therefore its commercialization potential. The enhancements were proposed to deliver both improvements in workflow and analysis capabilities to better support effective fast reactor core design and analysis to the nuclear industry. The PyARC workflow was extended in this project by integrating non-neutronic ARC codes DASSH and NUBOW-3D. The Ducted Assembly Steady-State Heat equation (DASSH) code is developed at ANL to perform steady-state thermal hydraulic sub-channel analysis in liquid metal fast reactor assemblies to determine optimized coolant flow and temperature distributions, which in this project was updated and validated for lead fast reactor (LFR) applications. The interface between REBUS and NUBOW-3D were improved in this project to assess the impact of the core restraint design and thermal induced expansion effects on the reactivity of the core, and to model the deformations of the fuel assemblies induced by temperature and irradiation. Finally, the ARC models that were extensively verified and validated through various SFR-based modeling benchmarks are extended in this project through code-to-code comparison on relevant LFR-specific neutronics benchmarks against Monte-Carlo neutronic solutions. Overall, this work enables verification of the capability of the ARC codes for a wide range of Generation-IV reactor designs. The outcome of this project is the release of a comprehensive modeling toolkit of validated, robust and efficient codes, as well as their user interface, that enables industry to perform a wide range of fast reactor analyses for design and licensing of their concepts.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
One Earth Energy Static and Dynamic Reservoir Modeling
This report presents the static and dynamic reservoir modeling conducted for the CarbonSAFE Phase III Illinois Storage Corridor project to assess the feasibility of commercial-scale CO 2 storage in the Mt. Simon Sandstone at the One Earth Energy (OEE) site in McLean County, Illinois. Three-dimensional geocellular models of the Mt. Simon storage complex were developed in Petrel ® by integrating petrophysical log data, core analyses, and seismic surveys from the OEE #1 stratigraphic test well and two nearby wells, with multiple model versions created as new data became available. Dynamic reservoir simulations, performed using Landmark's Nexus software, progressed through three phases (preliminary, sensitivity, and UIC Class VI permit studies) evaluating injection scenarios across varying rates, well orientations, permeability models, and multi-well configurations. Results demonstrate that commercial-scale storage is feasible: three injection wells spaced approximately one mile apart can store a total of 90 million tonnes of CO 2 over 20 years, producing a combined plume with an equivalent radius of 3.2 miles and a maximum pressure-front-defined Area of Review of 178 mi 2 at the end of injection that diminishes to 34 mi 2 after 50 years of post-injection monitoring. Sensitivity analyses indicate that a 20% change in porosity or permeability yields approximately a 7% change in AoR radius, and that perforating the high-permeability arkosic zone minimizes the pressure front compared to injection in the upper Mt. Simon Sandstone.
09 BIOMASS FUELS↗