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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Monthly averages of ED2 model simulations initialized with airborne lidar structure, Jan 1981-Dec 2018, Brazilian Amazon

Deforestation and forest degradation (selective logging, fires, fragmentation) have impacted nearly 40% of the original extent of the Brazilian Amazon, and have markedly impacted forest structure across the region. To date, few studies analysed how shifts in forest structure from degradation influence the forest sensitivity to climate extremes, because of the complex interactions between forest structure and micro-environmental conditions. To address this knowledge gap, we carried out a series of simulations across the Brazilian Amazon using the Ecosystem Demography Model (ED2), using observed forest structure derived from 541 airborne lidar transects (375 ha each) and two scenarios representing forest recovery and expansion of degradation to investigate how shifts in forest structure impact ecosystem function under near-average and extreme climate conditions, as part of the manuscript Longo et al 2025 "Degradation and Deforestation Increase the Sensitivity of the Amazon Forest to Climate Extremes". This dataset provides the output results from the ED2 model simulations for the three simulations at monthly time scales, in NetCDF format. For all simulations, we used bias-corrected hourly reanalyses (WFDE5) for most meteorological drivers, except for precipitation, which was obtained from CHIRPS. The meteorological drivers used in the study span 38 years (Jan 1981–Dec 2018). The output results correspond to the last 38 years of simulation (one full cycle of meteorological drivers), in which ED2 simulations used static stand structure (i.e., the forest structure was held constant). The following files are provided:ED2_emean_Global_R004_BrAmaz_s1c0t0l0f0.nc. This corresponds to the Control simulation. The forest structure was obtained from the airborne lidar.ED2_emean_Global_R005_BrAmaz_s1c0t1l1f0.nc. This corresponds to the Degraded simulation. The forest structure was obtained from a spin-up simulation initialized with airborne lidar and a scenario that expanded deforestation and selective logging across the Amazon.ED2_emean_Global_R006_BrAmaz_s1c0t1l0f0.nc. This corresponds to the Recovery simulation. The forest structure was obtained from a spin-up simulation initialized with airborne lidar and a scenario that completely halted deforestation and degradation, allowing degraded forests to recover for 38 years.We also provide file ED2_zones_R004_BrAmaz_s1c0t0l0f0.nc, which classifies each grid cell into zones used in the reference manuscript: 1: Southeast. 2: South. 3: West. 4: Central. 5: Northeast. 6: North. 7: Northwest". Index 0 corresponds to grid cells excluded from sub-region analyses because they were dominated by flooded forests, deforestation, and naturally non-forest vegetation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Quantitative Prediction of Uranium Speciation and Amidoxime Binding in Seawater from Advanced Simulation Techniques

The goal of this project was to quantitatively predict stability of uranium species and thermochemistry of uranium binding with amidoxime ligands in realistic seawater conditions. The specific aims of the project were: (i) determine the stable species of uranium and its solvation structure in realistic seawater conditions; also speciation and solvation of uranium's major competing species in seawater, vanadium; (ii) accurately predict the free energies (and thereby stability constants) of binding between uranium and amidoxime; (iii) accurately predict the reaction enthalpies and entropies of binding between uranium and amidoxime as well as between vanadium and amidoxime. Main results and conclusions are as follows. First-principles molecular dynamic simulations found that the structure of the Ca 2 UO 2 (CO 3 ) 3 complex is very stable and that one Ca ion binds to the center UO 2 (CO 3 ) 3 4- anion stronger than the other Ca ion. This finding suggests that using time-resolved EXAFS spectra may confirm the asymmetry in binding of the two Ca ions in the aqueous Ca 2 UO 2 (CO 3 ) 3 complex. To consider the common ions, solvation of the Ca 2 UO 2 (CO 3 ) 3 complex in seawater was simulated by classical molecular dynamics simulation. It was found that the structure of the Ca 2 UO 2 (CO 3 ) 3 complex is very stable in the model seawater. A Na+ ion was found to be closely associated with the Ca 2 UO 2 (CO 3 ) 3 complex by indirectly interacting with one axial oxygen atom of the UO 2 group bridged by a water molecule. In addition, the Na + ion interacts closely with one Ca 2+ ion than the other. The present simulations revealed the key role of common ions such as Na + in impacting the solvation, structure, and apparent charge of the Ca 2 UO 2 (CO 3 ) 3 complex in seawater. The sequential processes of UO 2 2+ binding with the three CO 3 2- groups and the two Ca 2+ ions in pure water and in 0.1 M NaCl were simulated by classical molecular dynamics with both the non-constrained brute-force approach and umbrella sampling. The simulated free energies show excellent agreement with the experiment. The coordination structures of UO 2 (CO 3 ) 3 4- and CaUO 2 (CO 3 ) 3 2- were found to be significantly affected by the presence of Na + ions, leading to a monodentate binding of a carbonate group to U and a water molecule entering the first coordination shell of U. To shed light on the binding between uranyl and glutardiamidoxime (H 2 B), an important model and state-of-the-art ligand for seawater uranium extraction, a suite of computational methods was employed. From molecular dynamics (MD) simulations, it was found that the binding configurations of B 2- with uranyl favor the twofold distorted η 2 binding between the oximate ends (C=N-O-) and U, while HB - prefers the chelating mode for the oximate end with the neutral end being solvated by water. The free energies of sequential ligand binding to form UO 2 B, [UO 2 B 2 ] 2- , and [UO 2 (HB)B] - were simulated with umbrella sampling and very good agreement with the experimental values was achieved, which corroborates the structural insights into the binding mode. State-of-the-art polymeric sorbents employ both amidoximate and carboxylate groups on the side chains to achieve optimal U uptake and selectivity, so we simulated the binding of a model amidoximate–carboxylate bifunctional ligand with uranyl. Classical MD and free-energy simulations in 0.5 M NaCl showed that the carboxylate group binds first to uranyl, leading to a loose intermediate state, and then, the amidoximate group binds, resulting in a more stable and tight chelate state. Binding of the second bifunctional ligand follows a similar process, and the two ligands prefer a trans configuration around the uranyl group. The simulated free energies indicate that the two bifunctional ligands bind with uranyl 14 kcal/mol stronger than the two ligands with only amidoximate groups, confirming an important synergy between amidoximate and carboxylate groups in binding uranyl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Investigation of thermolytic hydrogen generation rate of tank farm simulated and actual waste

To support resolution of Potential Inadequacies in the Safety Analysis for the Savannah River Site (SRS) Tank Farm, Savannah River National Laboratory conducted research to determine the thermolytic hydrogen generation rate (HGR) with simulated and actual waste. Gas chromatography methods were developed and used with air-purged flow systems to quantify hydrogen generation from heated simulated and actual waste at rates applicable to the Tank Farm Documented Safety Analysis (DSA). Initial simulant tests with a simple salt solution plus sodium glycolate demonstrated the behavior of the test apparatus by replicating known HGR kinetics. Additional simulant tests with the simple salt solution excluding organics apart from contaminants provided measurement of the detection and quantification limits for the apparatus with respect to hydrogen generation. Testing included a measurement of HGR on actual SRS tank waste from Tank 38. A final series of measurements examined HGR for a simulant with the most common SRS Tank Farm organics at temperatures up to 140 °C. The following conclusions result from this testing. HGR was measured for an actual-waste Tank 38 sample. The HGR measurements at 80, 90, 100, and 110 °C were 1.7×10 -7 , 4.7×10 -7 , 5.9×10 -7 , and 2.6×10 -6 ft 3 hr -1 gal -1 , respectively. The Limit of Detection and Limit of Quantification for the HGR measurements were 2.6×10-8 ft3 hr-1 gal-1 and 5.1×10 -8 ft 3 hr -1 gal -1 , respectively. HGR was measured in a high boiling point (HBP) simulant with major known SRS Tank Farm organic compounds. Testing used fresh organics and did not simulate the long-term exposure of these organics already experienced in the waste. Hence, testing is expected to provide high bias to the hydrogen generation rates. The final HGR measurements at 75, 100, and 140 °C were 6.2×10 -7 , 3.0×10 -6 , and 8.1×10 -5 ft 3 hr -1 gal -1 , respectively. Decreases in the HGR were noted at isothermal conditions with steady gas tracer concentration, which clouds development of a temperature dependent correlation for generation rate. While the simulant contains high concentrations of major SRS organics tested at high temperatures found in the 3H Evaporator, this limited data set may not fully bound values under all possible operating conditions. The HGR measurement apparatus was successfully employed to replicate hydrogen production rate experiments. Simulant without deliberately added organic carbon was found to contain approximately 200 mg/L of organic carbon from tramp organics in the reagents used to prepare the solution. The tests using such simulant generated hydrogen at rates consistent with, but somewhat lower than, those predicted at equivalent carbon and aluminum loadings by methods used at the Hanford Site. Prior to identifying the organic contaminants, potential sources of hydrogen in simulants without deliberately added organic carbon were examined. Testing determined that this hydrogen is not due to caustic reaction of organic materials of construction within the reaction vessel, electrolysis due to current leak, anode/cathode reactions, corrosion, or the method of heating employed in the experiment. During the HBP and Tank 38 testing, a peak was identified at a retention time greater than the retention time of the inert tracer of krypton. This peak has been identified as methane, and the data have been reexamined to obtain methane concentrations. For the HBP testing, methane concentration was constant at the highest temperature studied (140 °C) and higher than hydrogen. At the lower temperatures (100 and 75 °C), methane and hydrogen tracked closely, with methane concentration generally lower than hydrogen. For Tank 38, methane concentration was approximately 1/3 of the hydrogen concentration during testing (100 and 110 °C). At lower temperatures for Tank 38 testing (90, 80, and 27 °C), methane fell below the quantification range.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

All-Atom Simulation of 3D Hot Spot Formation in Shocked TATB Explosive

TATB is an insensitive high explosive (IHE) critical to the stockpile that is challenging to model at the continuum scale. Advanced detonation models in the Cheetah high explosive chemistry code require validation though subscale simulations. High explosive initiation is determined by micron-scale physics of hot spots formed a shock-collapsed pores. Pore sizes between 100 nm and 1 μm are believed to be the most important for determining the shock sensitivity of TATB. This range of pore sizes is difficult to access at the atomic scale through allatom molecular dynamics (MD) simulations, even with Sierra-class computers. Quasi-2D simulations are widely used and allow much larger pore sizes (up to 400 nm) to be studied, but the applicability of 2D simulations to the actual 3D pore response is not understood. Resolving these uncertainties through “full physics” MD modeling is key for generalizing, parameterizing, and validating the kinds of continuum models used to inform design, safety, and performance. This work was a continuation of FY20 efforts pushing simulations to full 3D with the largest-ever all-atom simulations of an explosive. These were the first all-atom full-3D simulations of large hot spots thought to govern explosive detonation and required over a billion atoms. Simulations were performed using LAMMPS, an open SNL science code. MD explosive models present unique challenges, even for established codes such as LAMMPS. Their model forms are more complex than typical models for metals, while simulating high temperature-pressure conditions is demanding and increases computational cost. Scaling problems in GPU-enabled MD algorithms initially limited simulations to <100 million atoms but were resolved through collaboration with SNL. An overall 24x speedup was obtained relative to CPU machines. Specialized analysis of these simulations required a bottom-up refactoring and algorithm parallelization of in-house codes and application of computer vision algorithms to extract meaningful information.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Frequency Domain Reflectometry (FDR) Simulation Techniques for Digital Twin Representation of an Electrical Cable

Simulation of cable system response to frequency domain reflectometry (FDR) tests can be instrumental to understanding these tests and the nature and influence of various cable anomalies on test signatures. Reflectometry simulations are based upon a finite element representation of cable conductors and insulation to produce an S-parameter at each evaluated frequency. The aggregate collection of cable model S-parameters can simulate the influence on a test signal injected into a physical cable. Such an approach was undertaken in this work to produce a digital twin simulation of a low-voltage electrical cable. The electrical cable digital twin examined the influence of test simulation parameters and the relative influence of cable anomalies, including thermal aging, water or moisture exposure, water or moisture ingress, and other anomalies. The digital twin in this work included modeling of the conductors, insulation, jacket, and surrounding environment (air, water, etc.). The digital twin could be expanded to include cable bends, junctions and splices, branch or T systems, and termination impedances of motors or instruments. Observations and conclusions of this work include: 1. Fully 3D digital twin simulation of an electrical cable using an FDR approach is possible. However, there are tradeoffs between simulation fidelity and solution time, which must be balanced to ensure the simulation solves in an adequate amount of time (e.g., less than 20 minutes). Simulation parameters to balance include frequency bandwidth, number of frequencies, mesh density, connection impedance, and permittivity tolerance. 2. The digital twin simulation can explain FDR sensitivity to various cable anomalies, including entry and exit from an oven or water bath. 3. The digital twin simulation FDR response attenuates with distance along the cable and is further affected by the frequency bandwidth, which is similar to that observed with physical measurements. 4. The resolution of the digital twin FDR peaks increased with increasing bandwidth and with increasing number of frequencies, again similar to physical measurements. 5. The presence of multiple anomalies in the digital twin does not substantially attenuate the FDR response to anomalies located beyond the first encountered anomaly and impedance mismatch. 6. Spectral variation of the permittivity did not have a significant effect on the FDR response compared to a fixed nominal value. 7. Extension of the digital twin to 1000 ft still allowed for detection of distal anomalies near the far end of the electrical cable from the instrument connection point. 8. The ARENA test bed facilitates efficient NDE evaluations of well understood cable anomalies with various NDE methods without risking actual plant damage.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Simulations of ocean deoxygenation in the historical era: insights from forced and coupled models

Ocean deoxygenation due to anthropogenic warming represents a major threat to marine ecosystems and fisheries. Challenges remain in simulating the modern observed changes in the dissolved oxygen (O 2 ). Here, we present an analysis of upper ocean (0-700m) deoxygenation in recent decades from a suite of the Coupled Model Intercomparison Project phase 6 (CMIP6) ocean biogeochemical simulations. The physics and biogeochemical simulations include both ocean-only (the Ocean Model Intercomparison Project Phase 1 and 2, OMIP1 and OMIP2) and coupled Earth system (CMIP6 Historical) configurations. We examine simulated changes in the O 2 inventory and ocean heat content (OHC) over the past 5 decades across models. The models simulate spatially divergent evolution of O 2 trends over the past 5 decades. The trend (multi-model mean and spread) for upper ocean global O 2 inventory for each of the MIP simulations over the past 5 decades is 0.03 ± 0.39×10 14 [mol/decade] for OMIP1, -0.37 ± 0.15×10 14 [mol/decade] for OMIP2, and -1.06 ± 0.68×10 14 [mol/decade] for CMIP6 Historical, respectively. The trend in the upper ocean global O2 inventory for the latest observations based on the World Ocean Database 2018 is -0.98×10 14 [mol/decade], in line with the CMIP6 Historical multi-model mean, though this recent observations-based trend estimate is weaker than previously reported trends. A comparison across ocean-only simulations from OMIP1 and OMIP2 suggests that differences in atmospheric forcing such as surface wind explain the simulated divergence across configurations in O 2 inventory changes. Additionally, a comparison of coupled model simulations from the CMIP6 Historical configuration indicates that differences in background mean states due to differences in spin-up duration and equilibrium states result in substantial differences in the climate change response of O 2 . Finally, we discuss gaps and uncertainties in both ocean biogeochemical simulations and observations and explore possible future coordinated ocean biogeochemistry simulations to fill in gaps and unravel the mechanisms controlling the O 2 changes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

High-precision Galaxy Clustering Predictions from Small-volume Hydrodynamical Simulations via Control Variates

Abstract Cosmological simulations of galaxy formation are an invaluable tool for understanding galaxy formation and its impact on cosmological parameter inference from large-scale structures. However, their high computational cost is a significant obstacle for running simulations that probe cosmological volumes comparable to those analyzed by contemporary large-scale structure experiments. In this work, we explore the possibility of obtaining high-precision galaxy clustering predictions from small-volume hydrodynamical simulations such as MillenniumTNG and FLAMINGO via control variates. In this approach, the hydrodynamical full-physics simulation is paired with a matched low-resolution gravity-only simulation. By learning the galaxy–halo connection from the hydrodynamical simulation and applying it to the gravity-only counterpart, one obtains a galaxy population that closely mimics the one in the more expensive simulation. One can then construct an estimator of galaxy clustering that combines the clustering amplitudes in the small-volume hydrodynamical and gravity-only simulations with clustering amplitudes in a large-volume gravity-only simulation. Depending on the galaxy sample, clustering statistic, and scale, this galaxy clustering estimator can have an effective volume of up to around 100 times the volume of the original hydrodynamical simulation in the nonlinear regime. With this approach, we can construct galaxy clustering predictions from existing simulations that are precise enough for mock analyses of next-generation large-scale structure surveys such as the Dark Energy Spectroscopic Instrument and the Legacy Survey of Space and Time.

Doytcheva, Alexandra (ORCID:0009000111254888)↗
DOE OSTI2014

Simulating weather regimes: impact of model resolution and stochastic parameterization

The simulation of quasi-persistent regime structures in an atmospheric model with horizontal resolution typical of the Intergovernmental Panel on Climate Change fifth assessment report simulations, is shown to be unrealistic. A higher resolution configuration of the same model, with horizontal resolution typical of that used in operational numerical weather prediction, is able to simulate these regime structures realistically. The spatial patterns of the simulated regimes are remarkably accurate at high resolution. A model configuration at intermediate resolution shows a marked improvement over the low-resolution configuration, particularly in terms of the temporal characteristics of the regimes, but does not produce a simulation as accurate as the very-high-resolution configuration. It is demonstrated that the simulation of regimes can be significantly improved, even at low resolution, by the introduction of a stochastic physics scheme. At low resolution the stochastic physics scheme drastically improves both the spatial and temporal aspects of the regimes simulation. These results highlight the importance of small-scale processes on large-scale climate variability, and indicate that although simulating variability at small scales is a necessity, it may not be necessary to represent the small-scales accurately, or even explicitly, in order to improve the simulation of large-scale climate. It is argued that these results could have important implications for improving both global climate simulations, and the ability of high-resolution limited-area models, forced by low-resolution global models, to reliably simulate regional climate change signals.

Meteorology & Atmospheric Sciences↗
DOE OSTI2016

Emulation of dynamic simulators with application to hydrology

Many simulation-intensive tasks in the applied sciences, such as sensitivity analysis, parameter inference or real time control, are hampered by slow simulators. Emulators provide the opportunity of speeding up simulations at the cost of introducing some inaccuracy. An emulator is a fast approximation to a simulator that interpolates between design input–output pairs of the simulator. Increasing the number of design data sets is a computationally demanding way of improving the accuracy of emulation. We investigate the complementary approach of increasing emulation accuracy by including knowledge about the mechanisms of the simulator into the formulation of the emulator. To approximately reproduce the output of dynamic simulators, we consider emulators that are based on a system of linear, ordinary or partial stochastic differential equations with a noise term formulated as a Gaussian process of the parameters to be emulated. This stochastic model is then conditioned to the design data so that it mimics the behavior of the nonlinear simulator as a function of the parameters. The drift terms of the linear model are designed to provide a simplified description of the simulator as a function of its key parameters so that the required corrections by the conditioned Gaussian process noise are as small as possible. The goal of this paper is to compare the gain in accuracy of these emulators by enlarging the design data set and by varying the degree of simplification of the linear model. We apply this framework to a simulator for the shallow water equations in a channel and compare emulation accuracy for emulators based on different spatial discretization levels of the channel and for a standard non-mechanistic emulator. Our results indicate that we have a large gain in accuracy already when using the simplest mechanistic description by a single linear reservoir to formulate the drift term of the linear model. Adding some more reservoirs does not lead to a significant improvement in accuracy. However, the transition to a spatially continuous linear model leads again to a similarly large gain in accuracy as the transition from the non-mechanistic emulator to that based on one reservoir.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Evaluation of the Impact of Horizontal Grid Spacing in Terra Incognita on Coupled Mesoscale–Microscale Simulations Using the WRF Framework

Coupled mesoscale-microscale simulations are required to provide time-varying weather-dependent inflow and forcing for large-eddy simulations under general flow conditions. Such coupling necessarily spans a wide range of spatial scales (i.e., ~10 m to ~10 km). In this paper, we use simulations that involve multiple nested domains with horizontal grid spacings in the terra incognita (i.e., ≲km) that may affect simulated conditions in both the outer and inner domains. We examine the impact on simulated wind speed and turbulence associated with forcing provided by a terrain with grid spacing in the terra incognita. We perform a suite of simulations that use combinations of varying horizontal grid spacings and turbulence parameterization/modeling using the Weather Research and Forecasting (WRF) Model using a combination of planetary boundary layer (PBL) and large-eddy simulation subgrid-scale (LES-SGS) models. The results are analyzed in terms of spectral energy, turbulence kinetic energy, and proper orthogonal decomposition (POD) energy. The results show that the output from the microscale domain depends on the type of turbulence model (e.g., PBL or LES-SGS model) used for a given horizontal grid spacing but is independent of the horizontal grid spacing and turbulence modeling of the parent domain. Simulation using a single domain produced less POD energy in the first few modes compared to a coupled simulation (one-way nesting) for similar horizontal grid spacing, which highlights that coupled simulations are required to accurately pass the mesoscale features into the microscale domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Whistler turbulence heating of electrons and ions: Three-dimensional particle-in-cell simuations

In this study, the decay of whistler turbulence in a collisionless, homogeneous, magnetized plasma is studied using three-dimensional particle-in-cell simulations. The simulations are initialized with a narrowband, relatively isotropic distribution of long wavelength whistler modes. A first ensemble of simulations at electron beta ${\beta }_{{\rm{e}}}$ = 0.25 and ion-to-electron mass ratio ${m}_{{\rm{i}}}$/${m}_{{\rm{e}}}$ = 400 is carried out on a domain cube of dimension $L{\omega }_{\mathrm{pi}}$/c = 5.12 where ${\omega }_{\mathrm{pi}}$ is the ion plasma frequency. The simulations begin with a range of dimensionless fluctuating field energy densities, ${\epsilon }_{{\rm{o}}}$, and follow the fluctuations as they cascade to broadband, anisotropic turbulence which dissipates at shorter wavelengths, heating both electrons and ions. The electron heating is stronger and preferentially parallel/antiparallel to the background magnetic field ${{\boldsymbol{B}}}_{{\rm{o}}};$ the ion energy gain is weaker and is preferentially in directions perpendicular to ${{\boldsymbol{B}}}_{{\rm{o}}}$. The important new results here are that, over 0.01 < ${\epsilon }_{{\rm{o}}}$ < 0.25, the maximum rate of electron heating scales approximately as ${\epsilon }_{{\rm{o}}}$, and the maximum rate of ion heating scales approximately as ${\epsilon }_{{\rm{o}}}^{1.5}$. A second ensemble of simulations at ${\epsilon }_{{\rm{o}}}$ = 0.10 and ${\beta }_{{\rm{e}}}$ = 0.25 shows that, over 25 < ${m}_{{\rm{i}}}$/${m}_{{\rm{e}}}\;$< 1836, the ratio of the maximum ion heating rate to the maximum electron heating rate scales approximately as ${m}_{{\rm{e}}}$/${m}_{{\rm{i}}}$.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Suitability of Synthetic Driving Profiles from Traffic Micro-Simulation for Real-World Energy Analysis: Preprint

A shift towards increased levels of driving automation is generally expected to result in improved safety and traffic congestion outcomes. However, little empirical data exists to estimate the impact that automated driving could have on energy consumption and greenhouse gas emissions. In the absence of empirical data on differences between drive cycles from present day vehicles (primarily operated by humans) and future vehicles (partially or fully operated by computers) one approach is to model both situations over identical traffic conditions. Such an exercise requires traffic micro-simulation to not only accurately model vehicle operation under high levels of automation, but also (and potentially more challenging) vehicle operation under present day human drivers. This work seeks to quantify the ability of a commercial traffic micro-simulation program to accurately model real-world drive cycles in vehicles operated primarily by humans in terms of driving speed, acceleration, and simulated fuel economy. Synthetic profiles from models of freeway and arterial facilities near Atlanta, Georgia, are compared to empirical data collected from real-world drivers on the same facilities. Empirical and synthetic drive cycles are then simulated in a powertrain efficiency model to enable comparison on the basis of fuel economy. Synthetic profiles from traffic micro-simulation were found to exhibit low levels of transient behavior relative to the empirical data. Even with these differences, the synthetic and empirical data in this study agree well in terms of driving speed and simulated fuel economy. The differences in transient behavior between simulated and empirical data suggest that larger stochastic contributions in traffic micro-simulation (relative to those present in the traffic micro-simulation tool used in this study) are required to fully capture the arbitrary elements of human driving. Interestingly, the lack of stochastic contributions from models of human drivers in this study did not result in a significant discrepancy between fuel economy simulations based on synthetic and empirical data; a finding with implications on the potential energy efficiency gains of automated vehicle technology.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Engineering evaluation of the EQSIM simulated ground-motion database: The San Francisco Bay Area region

Ground-motion simulations for infrequent earthquake scenarios are gaining increasing interest in the engineering community for their potential to inform performance-based structural design and assessment, particularly in regions where major earthquakes are expected, but recordings from consistent historical events are not available. However, the absence of empirical data makes the evaluation of such scenarios and the interpretation of the simulation results very challenging. In this context, this paper presents the evaluation of the first EQSIM (v.1.1.0) ground-motion simulations generated for the San Francisco Bay Area (SFBA) region. The current database, which is at the first stages of development, includes eight realizations of a Hayward Fault M w 7 event. The evaluation of the simulated motions is first conducted on the average ground-motion amplitudes through comparison against the NGA-W2 GMPEs and a selected population of real records. A methodology for selecting a population of real records consistent with the simulated event is proposed. The objective of the proposed evaluation is twofold: (1) build confidence in the realistic character of the simulated motions for their use in engineering applications and (2) offer a critical physics-based interpretation of the simulation results that can help improve key features of the simulation models. To further investigate the implications of using the simulated ground motions for site-specific structural assessments, the ASCE7-16 approach is employed for the analysis of two hazard-consistent near-field sites in the SFBA. Results are discussed. Furthermore, this study offers a critical review of the EQSIM (v.1.1.0) SFBA ground-motion simulations and suggestions for improving the earthquake rupture models.

58 GEOSCIENCES↗
DOE OSTI2017

Simulation and visualization of energy-related occupant behavior in office buildings

In current building performance simulation programs, occupant presence and interactions with building systems are over-simplified and less indicative of real world scenarios, contributing to the discrepancies between simulated and actual energy use in buildings. Simulation results are normally presented using various types of charts. However, using those charts, it is difficult to visualize and communicate the importance of occupants’ behavior to building energy performance. This study introduced a new approach to simulating and visualizing energy-related occupant behavior in office buildings. First, the Occupancy Simulator was used to simulate the occupant presence and movement and generate occupant schedules for each space as well as for each occupant. Then an occupant behavior functional mockup unit (obFMU) was used to model occupant behavior and analyze their impact on building energy use through co-simulation with EnergyPlus. Finally, an agent-based model built upon AnyLogic was applied to visualize the simulation results of the occupant movement and interactions with building systems, as well as the related energy performance. A case study using a small office building in Miami, FL was presented to demonstrate the process and application of the Occupancy Simulator, the obFMU and EnergyPlus, and the AnyLogic module in simulation and visualization of energy-related occupant behaviors in office buildings. Furthermore, the presented approach provides a new detailed and visual way for policy makers, architects, engineers and building operators to better understand occupant energy behavior and their impact on energy use in buildings, which can improve the design and operation of low energy buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

A Fast Algorithm for Scanning Transmission Electron Microscopy Imaging and 4D-STEM Diffraction Simulations

Scanning transmission electron microscopy (STEM) is an extremely versatile method for studying materials on the atomic scale. Many STEM experiments are supported or validated with electron scattering simulations. However, using the conventional multislice algorithm to perform these simulations can require extremely large calculation times, particularly for experiments with millions of probe positions as each probe position must be simulated independently. Recently, the plane-wave reciprocal-space interpolated scattering matrix (PRISM) algorithm was developed to reduce calculation times for large STEM simulations. Here, we introduce a new method for STEM simulation: partitioning of the STEM probe into “beamlets,” given by a natural neighbor interpolation of the parent beams. This idea is compatible with PRISM simulations and can lead to even larger improvements in simulation time, as well requiring significantly less computer random access memory (RAM). We have performed various simulations to demonstrate the advantages and disadvantages of partitioned PRISM STEM simulations. We find that this new algorithm is particularly useful for 4D-STEM simulations of large fields of view. We also provide a reference implementation of the multislice, PRISM, and partitioned PRISM algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Gyrokinetic GENE simulations of DIII-D near-edge L-mode plasmas

We present gyrokinetic simulations with the GENE code addressing the near-edge region of an L-mode plasma in the DIII-D tokamak. At radial position ρ = 0.80, simulations with the ion temperature gradient (ITG) increased by 40% above the nominal value give electron and ion heat fluxes that are in simultaneous agreement with the experiment. This gradient increase is consistent with the combined statistical and systematic uncertainty σ of the charge exchange recombination spectroscopy measurements at the 1.6σ level. Multiscale simulations are carried out with a realistic mass ratio and geometry for the first time in the near-edge. These multiscale simulations suggest that the highly unstable ion temperature gradient (ITG) modes of the flux-matched ion-scale simulations suppress electron-scale transport, such that ion-scale simulations are sufficient at this location. At radial position ρ = 0.90, nonlinear simulations show a hybrid state of ITG and trapped electron modes, which was not expected from linear simulations. The nonlinear simulations reproduce the total experimental heat flux with the inclusion of E × B shear effects and an increase in the electron temperature gradient by ∼23%. This gradient increase is compatible with the combined statistical and systematic uncertainty of the Thomson scattering data at the 1.3σ level. These results are consistent with previous findings that gyrokinetic simulations are able to reproduce the experimental heat fluxes by varying input parameters close to their experimental uncertainties, pushing the validation frontier closer to the edge region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

COMPARISONS OF COSMOLOGICAL MAGNETOHYDRODYNAMIC GALAXY CLUSTER SIMULATIONS TO RADIO OBSERVATIONS

Radio observations of galaxy clusters show that there are {mu}G magnetic fields permeating the intracluster medium (ICM), but it is hard to accurately constrain the strength and structure of the magnetic fields without the help of advanced computer simulations. We present qualitative comparisons of synthetic Very Large Array observations of simulated galaxy clusters to radio observations of Faraday rotation measure (RM) and radio halos. The cluster formation is modeled using adaptive mesh refinement magnetohydrodynamic simulations with the assumption that the initial magnetic fields are injected into the ICM by active galactic nuclei (AGNs) at high redshift. In addition to simulated clusters in Xu et al., we present a new simulation with magnetic field injections from multiple AGNs. We find that the cluster with multiple injection sources is magnetized to a similar level as in previous simulations with a single AGN. The RM profiles from simulated clusters, both |RM| and the dispersion of RM ({sigma}{sub RM}), are consistent at a first order with the radial distribution from observations. The correlations between the {sigma}{sub RM} and X-ray surface brightness from simulations are in a broad agreement with the observations, although there is an indication that the simulated clusters could be slightly overdense and less magnetized with respect to those in the observed sample. In addition, the simulated radio halos agree with the observed correlations between the radio power versus the cluster X-ray luminosity and between the radio power versus the radio halo size. These studies show that the cluster-wide magnetic fields that originate from AGNs and are then amplified by the ICM turbulence match observations of magnetic fields in galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE ROLE OF A FLUX ROPE EJECTION IN A THREE-DIMENSIONAL MAGNETOHYDRODYNAMIC SIMULATION OF A SOLAR FLARE

We investigated the dynamic evolution of a three-dimensional (3D) flux rope eruption and magnetic reconnection process in a solar flare by simply extending the two-dimensional (2D) resistive magnetohydrodynamic simulation model of solar flares with low β plasma to a 3D model. We succeeded in reproducing a current sheet and bi-directional reconnection outflows just below the flux rope during the eruption in our 3D simulations. We calculated four cases of a strongly twisted flux rope and a weakly twisted flux rope in 2D and 3D simulations. The time evolution of a weakly twisted flux rope in the 3D simulation shows behaviors similar to those of the 2D simulation, while a strongly twisted flux rope in the 3D simulation clearly shows a different time evolution from the 2D simulation except for the initial phase evolution. The ejection speeds of both strongly and weakly twisted flux ropes in 3D simulations are larger than in the 2D simulations, and the reconnection rates in 3D cases are also larger than in the 2D cases. This indicates positive feedback between the ejection speed of a flux rope and the reconnection rate even in the 3D simulation, and we conclude that the plasmoid-induced reconnection model can be applied to 3D. We also found that small-scale plasmoids are formed inside a current sheet and make it turbulent. These small-scale plasmoid ejections have a role in locally increasing the reconnection rate intermittently as observed in solar flares, coupled with a global eruption of a flux rope.

79 ASTRONOMY AND ASTROPHYSICS↗