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DOE OSTI2022

Medium-Scale Methanol Pool Fire Model Validation

In this work, medium scale (30 cm diameter) methanol pool fires were simulated using the latest fire modeling suite implemented in Sierra/Fuego, a low Mach number multiphysics reacting flow code. The sensitivity of model outputs to various model parameters was studied with the objective of providing model validation. This work also assesses model performance relative to other recently published large eddy simulations (LES) of the same validation case. Two pool surface boundary conditions were simulated. The first was a prescribed fuel mass flux and the second used an algorithm to predict mass flux based on a mass and energy balance at the fuel surface. Gray gas radiation model parameters (absorption coefficients and gas radiation sources) were varied to assess radiant heat losses to the surroundings and pool surface. The radiation model was calibrated by comparing the simulated radiant fraction of the plume to experimental data. The effects of mesh resolution were also quantified starting with a grid resolution representative of engineering type fire calculations and then uniformly refining that mesh in the plume region. Simulation data were compared to experimental data collected at the University of Waterloo and the National Institute of Standards and Technology (NIST). Validation data included plume temperature, radial and axial velocities, velocity temperature turbulent correlations, velocity velocity turbulent correlations, radiant and convective heat fluxes to the pool surface, and plume radiant fraction. Additional analyses were performed in the pool boundary layer to assess simulated flame anchoring and the effect on convective heat fluxes. This work assesses the capability of the latest Fuego physics and chemistry model suite and provides additional insight into pool fire modeling for nonluminous, non-sooting flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

iMaNGA: mock MaNGA galaxies based on IllustrisTNG and MaStar SSPs – I. Construction and analysis of the mock data cubes

ABSTRACT Galaxy formation and evolution simulations are essential tools to probe poorly known astrophysics processes, but particular care is needed to compare simulations with galaxy observations, as observed data need to be modelled as well. We present a method to generate mock galaxies from the hydro-dynamical IllustrisTNG simulations which are suited to compare with integral field spectroscopic observation of galaxies from the SDSS-IV/Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) survey. First, we include the same instrumental effects and procedures as adopted in the acquisition and analysis of real data. Furthermore, we generate the galaxy spectra from the simulations using new stellar population models based on the MaNGA stellar library (MaStar). In this way, our mock data cubes have the same spatial sampling, cover the same wavelength range (3600–10 300 Å), and share the same spectral resolution (R ≈ 1800) and flux calibration of real MaNGA galaxy spectra. In this first paper, we demonstrate the method over an early- and a late-type simulated galaxy from TNG50. We analyse the correspondent mock MaNGA-like data cubes with the same full spectral fitting code, firefly, which was used for the observed spectra. We find that the intrinsic and recovered age and metallicity gradients are consistent within 1σ, with residuals over all tassels consistent with 0 at the 68 ${{\ \rm per\ cent}}$ confidence level. We also perform the challenging test at comparing intrinsic and recovered star formation histories, finding a close resemblance between input and output. In follow-up papers, we will present a full simulated MaNGA-like catalogue (≈10 000 galaxies) with a comprehensive comparison of TNG50 simulations to MaNGA observational results.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A Joint Roman Space Telescope and Rubin Observatory Synthetic Wide-Field Imaging Survey

We present and validate 20 deg(2) of overlapping synthetic imaging surveys representing the full depth of the Nancy Grace Roman Space Telescope High-Latitude Imaging Survey (HLIS) and 5 yr of observations of the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST). The two synthetic surveys are summarized, with reference to the existing 300 deg(2) of LSST simulated imaging produced as part of Dark Energy Science Collaboration (DESC) Data Challenge 2 (DC2). Both synthetic surveys observe the same simulated DESC DC2 universe. For the synthetic Roman survey, we simulate for the first time fully chromatic images along with the detailed physics of the Sensor Chip Assemblies derived from lab measurements using the flight detectors. The simulated imaging and resulting pixel-level measurements of photometric properties of objects span a wavelength range of similar to 0.3-2.0 mu m. We also describe updates to the Roman simulation pipeline, changes in how astrophysical objects are simulated relative to the original DC2 simulations, and the resulting simulated Roman data products. We use these simulations to explore the relative fraction of unrecognized blends in LSST images, finding that 20-30 per cent of objects identified in LSST images with i-band magnitudes brighter than 25 can be identified as multiple objects in Roman images. These simulations provide a unique testing ground for the development and validation of joint pixel-level analysis techniques of ground- and space-based imaging data sets in the second half of the 2020s - in particular the case of joint Roman-LSST analyses.

gravitational lensing↗

DOE OSTI2022

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗

DOE OSTI2025

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory

Abstract An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets. However, atomistic ML often relies on unsupervised learning or model predictions to analyze information contents from simulation or training data. Here, we introduce a theoretical framework that provides a rigorous, model-free tool to quantify information contents in atomistic simulations. We demonstrate that the information entropy of a distribution of atom-centered environments explains known heuristics in ML potential developments, from training set sizes to dataset optimality. Using this tool, we propose a model-free UQ method that reliably predicts epistemic uncertainty and detects out-of-distribution samples, including rare events in systems such as nucleation. This method provides a general tool for data-driven atomistic modeling and combines efforts in ML, simulations, and physical explainability.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Artificial Intelligence/Machine Learning Technologies for Advanced Reactors (Workshop Summary Report)

A workshop on artificial intelligence and machine learning (AI/ML) for advanced reactors (AR) was held October 5-6, 2021. The workshop was to be attended in-person at ANL but COVID restrictions forced the workshop to go virtual. The objectives of the workshop were to identify the most promising AI/ML opportunities for improving advanced reactor design, optimizing plant performance, and enhancing economic competitiveness and to develop an understanding of the scientific, engineering and licensing challenges facing their application. The workshop planning committee included GAIN, EPRI and NEI and members of three national laboratories (ANL, INL, and ORNL). The workshop was attended by more than 200 individuals representing academic and scientific institutions and the nuclear power industry. The definition put forth for an AI/ML system was one that perceives its environment and takes actions that maximize its chance of achieving its goals. In this report AI/ML refers to next generation algorithms that include deep learning, statistical analysis and data analytics and associated scientific computing and their potential application to the design, licensing, operation and maintenance of ARs. These methods typically incorporate models built from process data and may also include data generated by simulations that represent the behavior of a system. The workshop was organized in response to the growing interest in application of AI/ML for improving the economic competitiveness of nuclear energy. Increasingly more resources are being allocated to investigating the benefits of AI/ML methods. The DOE created the Artificial Intelligence & Technology Office to promote their development. And within the Office of Nuclear Energy, resources have been allocated to explore and understand the potential benefits of AI/ML. Additionally, the national laboratories are strategically positioned with DOE computing facilities such as Summit, Perlmutter, Aurora and Frontier that support large-scale simulations, hybrid HPC models with AI surrogates, and the exploration of new types of generative models emerging from multi-model data streams and sources. The workshop was organized with members of the AR community to understand the effort and to identify the level of interest and progress in this emerging technology. The workshop discussions focused on identifying opportunities for AI/ML across diverse areas of the nuclear industry and identifying current scientific and engineering challenges for advanced reactors that might be addressed through transformational uses of AI/ML. Discussion panels focused on four high-interest technical domains for advanced reactors: design, maintenance and operations, energy storage, and materials. The results of those discussions are summarized in this report. This includes opportunities that were identified for exploiting AI techniques and methods to improve the efficacy and efficiency of reactor analysis and to improve the operation and optimization of advanced reactors. Advanced reactor developers expressed an interest in learning more about AI/ML methods and their application. This included understanding whether ML methods can provide an advantage over existing nonlinear data regression methods for collapsing high-fidelity simulation results into faster running models. A consensus emerged that AR advances planned for the next decade will benefit from the use of AI/ML tools. The need exists to understand and model complex systems across length scales and modalities. AI/ML is a tool for discovery that can yield a set of engineering principles for use by nuclear engineers, licensing bodies, and operators to solve problems in plant design, safety analyses, autonomous operation, and predictive maintenance. While AI/ML represents a new set of tools, an awareness by the nuclear community of the full potential is still in the early stages so there is a need to increase awareness. It appears that the wide-spread adoption of AI/ML tools for ARs would be facilitated by future educational workshops that describe foundational methods and capabilities and describe successful applications.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Parametric description of intermittent probability distribution functions in solar wind and magnetohydrodynamic turbulence

ABSTRACT In this work, we find empirical evidence that the scale-dependent statistical properties of solar wind and magnetohydrodynamic (MHD) turbulence can be described in terms of a family of parametric probability distribution functions (PDFs) known as Normal Inverse Gaussian (NIG). Understanding these PDFs is one of the most important goals in turbulence theory, as they are inherently connected to the intermittent properties of solar wind turbulence. We investigate the properties of PDFs of Elsasser increments based on a large statistical sample from solar wind observations and high-resolution numerical simulations of MHD turbulence. In order to measure the PDFs and their corresponding properties, three experiments are presented: fast and slow solar wind for experimental data and a simulation of reduced MHD (RMHD) turbulence. Conditional statistics on a 23-yr-long sample of WIND data near 1 au and high-resolution pseudo-spectral simulation of steadily driven RMHD turbulence on a $2048^3$ mesh are used to construct scale-dependent PDFs. The empirical PDFs are fitted to NIG distributions, which depend on four free parameters. Our analysis shows that NIG distributions accurately capture the evolution of the PDFs, with scale-dependent parameters, from large scales characterized by a Gaussian distribution, turning to exponential tails within the inertial range and stretched exponentials at dissipative scales. We also show that empirically-measured NIG parameters exhibit well-defined scaling properties that are similar across the three empirical data sets, which may be indicative of universal behaviour.

Astronomy & Astrophysics↗

DOE OSTI2023

Adaptive Data-Driven Model Predictive Control for Heat Pipe Microreactors

To establish a technical basis for self-regulating microreactors, a model predictive control (MPC) system is investigated to proactively respond to anomalies and disturbances in anticipation of potential deviations from operating setpoints. Due to the difficulty of developing a physics-based surrogate model that can accurately match plant data in various operating conditions, machine learning algorithms are used in MPC, which allow for learning from both simulation and operation data, thus efficiently describing the targeted transient with arbitrary accuracy. However, one of the biggest concerns in applying ML algorithms like artificial neural networks (ANNs) is that the predictive capabilities of ANN are limited by training data. If there are gaps between the training and target domain, the accuracy of an ANN can degrade significantly when it is used to predict unseen data. To improve the predictive capability of ANN and enable a confident use of data-driven MPCs outside the training data, this study proposes an adaptive data-driven MPC framework. The system will monitor the discrepancy between plant responses and surrogate predictions, fine-tune the ANN-based surrogate when a large discrepancy is detected, and continue MPC operation with updated surrogates. The framework is demonstrated on a point kinetic model for microreactors. The hyperparameters of the update strategy, including layers to update, error thresholds, learning rate discount, and number of data points used for fine-tuning, are optimized so the simulated microreactor is able to follow changes in setpoint with the smallest of deviations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Adaptable Data Driven Model Predictive Control for Heat Pipe Microreactors

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Thermal Adaptation of Enzyme‐Mediated Processes Reduces Simulated Soil CO2 Fluxes Upon Soil Warming

Abstract Understanding factors influencing carbon effluxes from soils to the atmosphere is important in a world experiencing climatic change. Two important uncertainties related to soil organic carbon (SOC) stock responses to a changing climate are (a) whether soil microbial communities acclimate or adapt to changes in soil temperature and (b) how to represent this process in SOC models. To further explore these issues, we included thermal adaptation of enzyme‐mediated processes in a mechanistic SOC model (ReSOM) using the macromolecular rate theory. Thermal adaptation is defined here to encompass all potential responses of soil microbes and microbial communities following a change in temperature. To assess the effects of thermal adaptation of enzyme‐mediated processes on simulated SOC losses, ReSOM was applied to data collected from a 13‐year soil warming experiment. Results show that a model omitting thermal adaptation of enzyme‐mediated processes substantially overestimates observed CO 2 effluxes during the initial years of soil warming. The bias against observed CO 2 effluxes was lower for models including thermal adaptation of enzyme‐mediated processes. In addition, for a simulated linear 3°C soil warming over 100 years, models including thermal adaptation of enzyme‐mediated processes simulated SOC losses of a factor of three smaller than models omitting this process. As thermal adaptation of microbial community characteristics is generally not included in models simulating feedback between the soil, biosphere and atmosphere, we encourage future studies to assess the potential impact that microbial adaptation has on soil carbon – climate feedback representations in models. Plain Language Summary A major uncertainty in projecting how much soil organic carbon (SOC) will be converted to CO 2 as a consequence of climate change is related to how soil microbes may adapt to increasing soil temperatures. While this “microbial thermal adaptation” has been shown to occur in short‐term lab incubation experiments, its effect on SOC cycling on a decadal timescale is not clear. To address this knowledge gap, a mechanistic SOC model was used to simulate data collected from a 13‐year soil warming experiment, to assess how microbial thermal adaptation affects predicted SOC losses upon soil warming. The model results show that incorporating microbial thermal adaptation into the model led to reduced CO 2 effluxes from the soil to the atmosphere compared to the common approach of omitting this mechanism. Our results imply that projected SOC losses for the decades to come may be reduced when this mechanism is incorporated in land models. We therefore advocate for more research on the mechanisms controlling microbial thermal adaptation, and how to implement this mechanism in SOC models. Key Points A crucial aspect of soil organic carbon (SOC) models is the representation of soil microbes Predicted soil CO 2 fluxes upon soil warming are reduced when accounting for microbial thermal adaptation On a centennial time scale, this thermal adaptation results in up to a factor of three lower predicted SOC loss

Van de Broek, Marijn↗

DOE OSTI2025

Machine learning-assisted identification of potential sources of bias in measurements of prompt-fission neutron spectra

Unrecognized sources of uncertainty (USU) can bias the reported mean and/or covariance of experimental nuclear data. These biases, in turn, can propagate through evaluated nuclear data to application simulations or may poorly inform nuclear theory that is fitted to the experimental data. Such unknown sources of bias must be tied to the inherent physical constituents of the measurements such as the characteristics of a detector response or a background reduction technique. Here, in this article, a sparse Bayesian learning model is used to support experts in their efforts to identify and characterize USU in experimental prompt fission neutron spectra (PFNS) for spontaneous fissioning of 252 Cf by linking observed biases to features of the measurement system. Three different bias components were found. The first acts as a verification case for the algorithm as it identifies a bias coming from a well-known source related to the use of 6 Li in the neutron detection system. The second two cases demonstrate how this method can benefit the evaluation of experimental nuclear data by identifying, quantifying, and relating unknown biases to potential causes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Relationship between microporous structure and light gas transport through glassy polymeric membranes revealed by molecular simulations

Microporous glassy polymers are attractive materials for gas separation membranes, due to their high permeability and tailorable selectivity, provided physical aging can be delayed. The archetypal microporous glassy polymer, PTMSP, can be blended with a hyper-crosslinked isatin–triptycene porous polymer network (PPN) to delay physical aging. However, while PPN is effective at reducing physical aging, it also affects the permeability of light gases through PTMSP. Molecular dynamics simulations were used here to shed fundamental light on the mechanisms responsible for these effects. Atomistic models are developed that satisfactorily reproduce experimental observations such as matrix density and cavity size distributions for neat PTMSP as well as for PTMSP–PPN blends. Analysis of the simulation results suggests that physical aging is delayed because the PPN inclusions slow down PTMSP relaxation while reducing the connectivity between free volume pockets. To understand how PPN inclusions affect light gas permeability, the atomistic models developed are used to probe CO 2 and CH 4 diffusion and sorption. These simulations are conducted for PTMSP matrices exhibiting varying density, towards reproducing experimental permeability data. Interrogating the simulation trajectories, it is discovered that while CH 4 travels preferentially through the free volume cavities, CO 2 preferentially interacts with the available surfaces, especially in the presence of PPN. These differences help interpret experimental observations. The transport of C 2 H 6 and H 2 S through PTMSP matrices was also investigated. These gases, and in particular H 2 S, were found to absorb within PTMSP, yielding very low diffusion coefficients. The ability to predict differences in diffusion pathways for various natural gas components unveils the possibility of engineering membranes to control permeability and selectivity towards large-scale applications.

Bao Le, Tran Thi [Univ. of Oklahoma, Norman, OK (U↗

DOE OSTI2022

Experimental and theoretical study of weakly coherent mode in I-mode edge plasmas in the EAST tokamak

The I-mode is a promising operation mode for fusion in the future, featuring high-temperature and low-density confinement, but the reason why the temperature and density are decoupled remains an important aspect to be explored. The experimental results from the experimental advanced superconducting tokamak (EAST) showed that the weakly coherent mode (WCM) is directly related to sustaining the I-mode and that the peak amplitude of the WCM is proportional to the temperature in the pedestal. Here, simulating the experimental data from EAST with the six-field model of BOUT++, we find a density perturbation close to the frequency of the WCM observed in the experiment. By testing all the physical terms in this model, we find that the density perturbation and particle transport are directly related to the drift Alfvén wave (DAW) mode. Additionally we use the SymPIC program (Xiao et al Plasma Sci. Technol. 20 110501; Phys. Plasmas 22 112504; Plasma Sci. Technol. 23 055102) to simulate the same experimental data and find that the frequency range of the WCM is close to both experimental and BOUT++ results. Therefore, the WCM of the I-mode can be considered to be driven by the DAW, which helps improve the transport of the I-mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Public Reference Data for Megawatt-Scale Hydrogen Electrolysis – Simulated Wind

The U.S. Department of Energy and the National Laboratory of the Rockies (NLR) demonstrate hydrogen electrolysis, hydrogen compression and storage, and variable hydrogen fuel cell power production using megawatt-scale equipment at NLR’s Flatirons Campus as part of the Advanced Research on Integrated Energy Systems (ARIES) initiative. This dataset represents part of that effort and is intended for academic, national laboratory, industrial, and other stakeholders to plan, design, and validate models of megawatt-scale hydrogen technologies and diverse energy infrastructure nationwide. These data provide a baseline for how existing hydrogen electrolysis technologies perform when coupled with various energy technologies. Future datasets will demonstrate how existing hydrogen fuel cell technologies can provide controllable, dispatchable, and variable power output for artificial intelligence (AI) data centers and other variable loads. This dataset entry describes hydrogen production using a single, simulated wind turbine. The electrolyzer is a 1.25-MW proton exchange membrane type MC250 system manufactured by Nel Hydrogen . While the unit supports up to 2.5 MW of electrolysis, NLR only has a single 1.25-MW electrolysis stack. For the simulated wind energy profiles, NLR used OpenFAST to simulate a 3.4-MW International Energy Agency (IEA) reference wind turbine. The hour-long wind energy profiles varied over wind turbulence intensity (Class A or Class C) and average wind speed (5, 7, or 9 m/s). To match the power limits of the 1.25-MW electrolyzer and 3.4-MW IEA wind turbine most effectively and to maximize the efficiency of hydrogen production at a given average wind speed, the profiles were sometimes scaled by two times. This means that, in some cases, the experimental setup assumed two 1.25-MW electrolyzers were coupled with the wind turbine, representing a total maximum electrolysis load of 2.5 MW. Finally, NLR experimented with two settings for the electrolyzer power supply minimum and maximum current ramp rates (gain and slew): 200 and 400 amperes per second. The simulated profiles were translated from power (kilowatts) to current (amperes) using a curve fit with calibration data and sent to the electrolyzer power supply at 1-Hz frequency. These datasets report relevant hydrogen balance-of-plant and system data, all captured at 1 Hz, including hydrogen mass production measured with an Emerson Coriolis flow meter. Each .zip file represents a single wind turbine electrolysis experiment and is formatted as follows: {technology}-{average wind speed}-{turbulence class}_{number of 1.25 MW electrolyzers connected}-{electrolyzer ramp rate in amperes/second} For instance, “windIEA3.4-5ms-C_2-400.zip” represents the hour-long experiment using the IEA 3.4-MW turbine, subjected to an average wind speed of 5 m/s and Class C wind turbulence, and connected to two 1.25-MW electrolyzers with the power supply set to a maximum current ramp rate (gain and slew) of 400 A/s. Each .zip folder contains the following files: A .csv file containing raw data. An .xlsx file explaining all the fields in the raw data. A .png plot showing the time series of hydrogen production in kilograms per hour, electrolysis power consumption, and input wind turbine power. An experiment labeled “characterization_200.zip” demonstrates the MC250 electrolyzer steady-state response with 30 minute load steps for a total duration of 5 hours. Finally, a .csv file is provided with all simulated wind experiments combined into one dataset labeled "combined_wind_experiments.csv". NLR also built an AI/machine-learning predictive model based on these datasets. The model ingests the electrolyzer current command in amperes, as well as various pressures and temperatures across the system, and predicts hydrogen output in kilograms per hour. The complete model can be found at https://huggingface.co/NatLabRockies/ptmelt-hydrogen-electrolysis .

08 HYDROGEN↗

DOE OSTI2022

Energy Performance of Awnings in Residential Buildings

Residential buildings consume approximately 20% of the total primary energy in the United States. More than 50% of this energy is spent in heating, cooling, and lighting these buildings. Solar heat gain is one of the largest and most variable sources of cooling load in these buildings, while it can also provide passive heating during the heating season. Shading devices can be used to control the amount of solar heat gain in buildings. Various studies have considered how different shading devices and their applications affect energy and occupant comfort in buildings. However, most of these studies were limited to planar shading devices such as roller shades, cellular shades, and blinds. Although some theoretical studies have been performed for awnings, the energy performance of awnings has rarely been studied via either energy simulation or field measurement. In this study, the authors evaluated the energy performance of typical operable awnings by using field data, aided by simulation. Awnings were installed on a real house, and measurements were performed to evaluate the thermal performance of the awning. The measured data were then used to develop a calibrated energy model and evaluate the awning’s energy performance. The annual simulation of the building model used showed that awnings left in the closed position from April to September can reduce annual HVAC energy consumption by 15% compared with a building without any shades. The validated model was used in US Department of Energy prototype buildings to evaluate awning energy performance in climate zones 1A through 4B via energy simulation. For these prototype buildings, energy savings of up to 1,034 kWh were achieved for a building with a conditioned floor area of 2,377 ft 2 .

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Numerical Model of IProTech PIP WEC Device

iProTech PIP wave energy converter (WEC) is a slack moored, single hull device with no moving parts in the water, joints or bearings. This submission includes data of the simulation, reports, and code for the iProTech PIP (WEC) project. The organization of the data included in the provided archive is detailed below and in the data description of the archive. The data teamer-iprotech-nrel folder includes and explains matlab and python code developed to hydrodynamically model the PIP WEC device in WEC-Sim. The subfolders cover the following steps: 1) report: explanatory information on device geometry 2) pip_mesher: python code to generate mesh panels from device profile data 3) wec-sim_models: matlab code to run WEC-Sim The data uploaded is a snapshot as of 11/02/2121 of code residing in a Github repository administered by David Ogden of NREL.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

MATAR: Data-Oriented Sparse Data Representation [Slides]

There are two fundamental aspects of a simulation: the movement of data from memory, and the computation. Both or one of these aspects will be a limiting factor for the simulation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

ABACUSSUMMIT : a massive set of high-accuracy, high-resolution N -body simulations

We present the public data release of the AbacusSummit cosmological N-body simulation suite, produced with the Abacus N-body code on the Summit supercomputer of the Oak Ridge Leadership Computing Facility. Abacus achieves $\mathcal {O}(10^{-5})$ median fractional force error at superlative speeds, calculating 70M particle updates per second per node at early times, and 45M particle updates per second per node at late times. The simulation suite totals roughly 60 trillion particles, the core of which is a set of 139 simulations with particle mass $2\times 10^{9}\, h^{-1}\, \mathrm{M}_\odot$ in box size $2\, h^{-1}\, \mathrm{Gpc}$. The suite spans 97 cosmological models, including Planck 2018, previous flagship simulation cosmologies, and a linear derivative and cosmic emulator grid. A subsuite of 1883 boxes of size $500\, h^{-1}\, \mathrm{Mpc}$ is available for covariance estimation. AbacusSummit data products span 33 epochs from z = 8 to 0.1 and include light cones, full particle snapshots, halo catalogues, and particle subsets sampled consistently across redshift. AbacusSummit is the largest high-accuracy cosmological N-body data set produced to date.

79 ASTRONOMY AND ASTROPHYSICS↗