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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM SciDAC) (Technical Final Report)

Runaway electrons can severely damage the plasma facing components on ITER during a major disruption and pose a major risk for tokamak fusion. It has been recognized that an adequate disruption mitigation system (DMS) is essential for the safe operation of ITER. The United States is responsible for the design and implementation of the disruption mitigation system on ITER, and in July 2016 the Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM) was launched by DOE, in a joint Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) collaboration. SCREAM was a comprehensive theory and simulation SciDAC center that provided physics guidance in the avoidance and mitigation of runaway electrons, and in tandem with domestic and international experiments, helped establish the qualitative and quantitative bases for safe operational scenarios and viable mitigation techniques. The SCREAM center assembled a national team of experts in runaway electron physics, tokamak disruptions, magnetohydrodynamic (MHD) simulation, and advanced algorithms and computing. The team combined advanced simulation and analysis capability facilitated by direct participation of ASCR SciDAC institutes with theoretical models and code development by FES scientists to focus on the runaway risk for ITER and tokamaks in general. The research scope was focussed on integrated simulations of kinetic runaway electrons, including MHD and fluid models of impurity transport, within a research plan guided by theory. The specific research tasks were (1) establish the fundamental physics of runaway generation, saturation, and dynamical evolution in a tokamak; (2) examine the critical path toward runaway avoidance; and (3) investigate the viability and effectiveness of the leading candidate schemes for runaway mitigation. In all three areas, members of the team carried out scoping studies that established the readiness for rapid and critical advances, especially in the deployment and further development of large-to extreme-scale simulation tools. Our multi-pronged computational approach included (1) relativistic Fokker-Planck solvers with discretization in phase space, (2) self-consistent particle-in-cell techniques, (3) particle-based Monte-Carlo, and (4) MHD-particle hybrid simulations. Cross-check between these different methods provided an additional means for verification and further bolstered the fidelity of our physics prediction. Validation against experimental results brings confidence to the predictive capability for ITER and frequently leads to new ideas for understanding and mitigating the thermal quench driven runaway electron phenomenon.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Partnership Center for High-Fidelity Boundary Plasma Simulation (Final Report)

Within the Partnership Center for High-Fidelity Boundary Plasma Simulation (HBPS), work at UT-Austin was aimed at improved verification, validation, and uncertainty quantification (VVUQ) for edge plasma simulations and on performing gyrokinetics simulations of pedestal instabilities and turbulence in order to expand foundational understanding of pedestal transport. Regarding VVUQ, the accomplishments can be summarized as follows. First, it was shown that the Moment Preserving Constrained Resampling technique, when applied periodically in particle-in-cell simulations in the XGC code, can dramatically improve the accuracy of the simulation at essentially equivalent computational cost. Second, a technique for estimating model correlations, which are required to solve the model selection and sample allocation problem in multifidelity UQ techniques, without sampling the highest fidelity, most computationally expensive model, was developed and demonstrated. Third, previously developed methods for estimating statistical and discretization errors were applied to numerical methods relevant to edge plasma simulations, namely in particle-in-cell-based approaches, and shown to work. Finally, benchmark studies for comparing gyrokinetic codes were developed and performed, leading to reasonable agreement between four commonly used codes. Regarding physics studies, gyrokinetic simulations to investigate microtearing modes in the DIII-D pedestal were performed using the GENE code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Simulation of Particulate Transport for Delivery of Solid Amendments into the Subsurface: FY24 Status Report

For particulate-based amendments to be viable for field-scale remediation at the Hanford Site (e.g., 200 DV-1 Operable Unit), particles need to be delivered a sufficient radial distance from an injection well and retained at concentrations high enough for effective treatment. An accurate description of the particle radius of influence (ROI) is critical for developing an overall remediation strategy. However, field-scale particle simulations are currently limited due to insufficient simulation capabilities and a lack of experimental data to validate and parameterize particle transport models. To help build toward field-scale deployment, this fiscal year (FY) we have (1) developed a pre screening tool to estimate particle transport, (2) implemented particle transport models within PFLOTRAN, and (3) conducted preliminary estimations of particle ROI. While field-scale numerical simulations will ultimately be necessary before remedy design and field implementation, we have developed a pre-screening tool that offers valuable estimations of expected particle injectability and ROI in a 1-D system. The advantage of the tool is that it does not require extensive laboratory experiments and instead makes predictions based solely on routine laboratory measurements. This tool can assist in down-selection and decision-making by identifying which particle amendment systems are worth pursuing in future laboratory experiments, such as 1-D column tests and beyond. With any system, scaling up from the lab to the field presents challenges. Currently, there is no field data available for model calibration or validation. However, the theoretical particle models being developed herein are the best tools available to guide progress toward field deployment. To help bridge this gap and verify model predictions, larger-scale lab experiments are being proposed. To advance simulation capabilities, six particle transport models are being integrated into the reactive transport simulator PFLOTRAN. These include colloid filtration theory (CFT) and five additional particle transport models (M1-M5). Each model, from M1 to M5, progressively incorporates additional particle transport and retention processes. Ultimately, the simplest model capable of accurately describing 1-D column data will be selected and parameterized. During FY24, the CFT and M1 model have been fully implemented within PFLOTRAN. Using an existing 1 D column experiment, the two currently implemented particle transport models (CFT and M1), and associated parameters, were fit to this experiment. While simpler model formulations are helpful for estimations, these formulations could not fully describe particle transport and retention behavior in the previous 1-D column experiment. Thus, additional complexities will need to be considered, which will be accounted for in the M2-M5 model formulations. Additionally, because a viscous, shear thinning fluid was required to keep particles in suspension, considerations for flow will also need to also be accounted for. Therefore, a new immiscible two-phase flow mode is currently being implemented in PFLOTRAN. With some modifications, this new flow module could also support simulation of non-Newtonian liquid amendments, foams, and emulsions. We also estimated the expected ROI of solid amendments using 1-D simulations. The average predicted ROI was approximately 15 ft for micron-sized zero valent iron (mZVI) suspended in xanthan gum (XG). Using the pre screening tool and ROI estimates, additional amendment-delivery laboratory characterization and experiments are proposed. The results from additional experiments can be used to validate and parametrize particulate transport model formulations, which will ultimately provide predictive capabilities for field amendment-delivery systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Adaptive variational simulation for open quantum systems

Emerging quantum hardware provides new possibilities for quantum simulation. While much of the research has focused on simulating closed quantum systems, the real-world quantum systems are mostly open. Therefore, it is essential to develop quantum algorithms that can effectively simulate open quantum systems. Here we present an adaptive variational quantum algorithm for simulating open quantum system dynamics described by the Lindblad equation. The algorithm is designed to build resource-efficient ansatze through the dynamical addition of operators by maintaining the simulation accuracy. We validate the effectiveness of our algorithm on both noiseless simulators and IBM quantum processors and observe good quantitative and qualitative agreement with the exact solution. We also investigate the scaling of the required resources with system size and accuracy and find polynomial behavior. Our results demonstrate that near-future quantum processors are capable of simulating open quantum systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Localizing Clinical Patterns of Blast Traumatic Brain Injury Through Computational Modeling and Simulation

Blast traumatic brain injury is ubiquitous in modern military conflict with significant morbidity and mortality. Yet the mechanism by which blast overpressure waves cause specific intracranial injury in humans remains unclear. Reviewing of both the clinical experience of neurointensivists and neurosurgeons who treated service members exposed to blast have revealed a pattern of injury to cerebral blood vessels, manifested as subarachnoid hemorrhage, pseudoaneurysm, and early diffuse cerebral edema. Additionally, a seminal neuropathologic case series of victims of blast traumatic brain injury (TBI) showed unique astroglial scarring patterns at the following tissue interfaces: subpial glial plate, perivascular, periventricular, and cerebral gray-white interface. The uniting feature of both the clinical and neuropathologic findings in blast TBI is the co-location of injury to material interfaces, be it solid-fluid or solid-solid interface. This motivates the hypothesis that blast TBI is an injury at the intracranial mechanical interfaces. In order to investigate the intracranial interface dynamics, we performed a novel set of computational simulations using a model human head simplified but containing models of gyri, sulci, cerebrospinal fluid (CSF), ventricles, and vasculature with high spatial resolution of the mechanical interfaces. Simulations were performed within a hybrid Eulerian—Lagrangian simulation suite (CTH coupled via Zapotec to Sierra Mechanics). Because of the large computational meshes, simulations required high performance computing resources. Twenty simulations were performed across multiple exposure scenarios—overpressures of 150, 250, and 500 kPa with 1 ms overpressure durations—for multiple blast exposures (front blast, side blast, and wall blast) across large variations in material model parameters (brain shear properties, skull elastic moduli). All simulations predict fluid cavitation within CSF (where intracerebral vasculature reside) with cavitation occurring deep and diffusely into cerebral sulci. These cavitation events are adjacent to high interface strain rates at the subpial glial plate. Larger overpressure simulations (250 and 500kPa) demonstrated intraventricular cavitation—also associated with adjacent high periventricular strain rates. Additionally, models of embedded intraparenchymal vascular structures—with diameters as small as 0.6 mm—predicted intravascular cavitation with adjacent high perivascular strain rates. The co-location of local maxima of strain rates near several of the regions that appear to be preferentially damaged in blast TBI (vascular structures, subpial glial plate, perivascular regions, and periventricular regions) suggest that intracranial interface dynamics may be important in understanding how blast overpressures leads to intracranial injury.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A hybrid finite volume method and smoothed particle hydrodynamics approach for efficient and accurate blast simulations

Modeling strong shock waves in fluids remains a persistent challenge in computational physics. Essential to research efforts in industry and defense, numerous methods have been devised to improve the accuracy and efficiency of shock simulations. A novel, hybrid Finite Volume Method (FVM)-Smoothed Particle Hydrodynamics (SPH) approach is capable of further improving efficiency and retaining accuracy by exploiting the favorable characteristics of each respective method. This hybrid approach is presented for shock capturing in compressible fluids. The Python framework Pyro2 is employed to simulate a coarse FVM mesh, while the Python framework PySPH is utilized to model the fluid in regions with high gradients through SPH particles. The performance of the hybrid FVM-SPH scheme, compared to the individual FVM and SPH methods, is assessed in 1 kt and 10 kt blast simulations. Our results indicate that the hybrid approach offers higher computational efficiency than SPH while preserving its accuracy and characteristics. The hybrid approach had a relative speedup of 11.3x and 22.3x over the FVM and SPH approaches for the 1 kt simulation and a relative speedup of 14.7x and 20.9x over the FVM and SPH approaches for the 10 kt simulation. The hybrid SPH algorithm enables future compressible fluid simulations with more extensive capabilities than grid-based methods alone, presenting potential applications in modeling fluid-structure interactions and solid deformation and fracturing in blast simulations.

Myers, Conner↗
DOE OSTI2024

Upsampling Monte Carlo Reactor Simulation Tallies in Depleted Sodium-Cooled Fast Reactor Assemblies Using a Convolutional Neural Network

The computational demand of neutron Monte Carlo transport simulations can increase rapidly with the spatial and energy resolution of tallied physical quantities. Convolutional neural networks have been used to increase the resolution of Monte Carlo simulations of light water reactor assemblies while preserving accuracy with negligible additional computational cost. Here, we show that a convolutional neural network can also be used to upsample tally results from Monte Carlo simulations of sodium-cooled fast reactor assemblies, thereby extending the applicability beyond thermal systems. The convolutional neural network model is trained using neutron flux tallies from 300 procedurally generated nuclear reactor assemblies simulated using OpenMC. Validation and test datasets included 16 simulations of procedurally generated assemblies, and a realistic simulation of a European sodium-cooled fast reactor assembly was included in the test dataset. We show the residuals between the high-resolution flux tallies predicted by the neural network and high-resolution Monte Carlo tallies on relative and absolute bases. The network can upsample tallies from simulations of fast reactor assemblies with diverse and heterogeneous materials and geometries by a factor of two in each spatial and energy dimension. The network’s predictions are within the statistical uncertainty of the Monte Carlo tallies in almost all cases. This includes test assemblies for which burnup values and geometric parameters were well outside the ranges of those in assemblies used to train the network.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Multidimensional Simulations of Core Convection

The cores of main sequence intermediate- and high-mass stars are convective. Mixing at the radiative–convective boundary, waves excited by the convection, and magnetic fields generated by convective dynamos all influence the main sequence and post-main sequence evolution of these stars. These effects must be understood to accurately model the structure and evolution of intermediate- and high-mass stars. Unfortunately, there are many challenges in simulating core convection due to the wide range of temporal and spatial scales, as well as many important physics effects. In this review, we describe the latest numerical strategies to address these challenges. We then describe the latest state-of-the-art simulations of core convection, summarizing their main findings. These simulations have led to important insights into many of the processes associated with core convection. Two outstanding problems with multidimensional simulations are, 1. it is not always straightforward to extrapolate from simulation parameters to the parameters of real stars; and 2. simulations using different methods sometimes appear to arrive at contradictory results. To address these issues, next generation simulations of core convection must address how their results depend on stellar luminosity, dimensionality, and turbulence intensity. Furthermore, code comparison projects will be essential to establish robust parameterizations that will become the new standard in stellar modeling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Two-temperature GRRMHD Simulations of M87

Here, we present axisymmetric two-temperature general relativistic radiation magnetohydrodynamic simulations of the inner region of the accretion flow onto the supermassive black hole M87. We address uncertainties from previous modeling efforts through inclusion of models for (1) self-consistent dissipative and Coulomb electron heating (2) radiation transport (3) frequency-dependent synchrotron emission, self-absorption, and Compton scattering. We adopt a distance D = 16.7 Mpc, an observer angle θ = 20°, and consider black hole masses M/M ⊙ = (3.3 x 10 9 , 6.2 x 10 9 ) and spins a star = (0.5, 0.9375) in a four-simulation suite. For each (M, a star ), we identify the accretion rate that recovers the 230 GHz flux from very long baseline interferometry measurements. We report on disk thermodynamics at these accretion rates (M · /M · Edd ~ 10 -5 ). The disk remains geometrically thick; cooling does not lead to a thin disk component. While electron heating is dominated by Coulomb rather than dissipation for r ≳ 10GM/c 2 , the accretion disk remains two-temperature. Radiative cooling of electrons is not negligible, especially for r ≲ 10GM/c 2 . The Compton y parameter is of order unity. We then compare derived and observed or inferred spectra, millimeter images, and jet powers. Simulations with M/M ⊙ = 3.3 × 10 9 are in conflict with observations. These simulations produce millimeter images that are too small, while the low-spin simulation also overproduces X-rays. For M/M ⊙ = 6.2 x 10 9 , both simulations agree with constraints on radio/IR/X-ray fluxes and millimeter image sizes. Simulation jet power is a factor 10 2 –10 3 below inferred values, a possible consequence of the modest net magnetic flux in our models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Using Real and Simulated Measurements of the Thermal Sunyaev–Zel’dovich Effect to Constrain Models of AGN Feedback

Energetic feedback from active galactic nuclei (AGNs) is often used in simulations to resolve several outstanding issues in galaxy formation, but its impact is still not fully understood. Here, we derive new constraints on AGN feedback by comparing observations and simulations of the thermal Sunyaev–Zel'dovich (tSZ) effect. We draw on previous observational results that used data from the South Pole Telescope (SPT) and Atacama Cosmology Telescope (ACT) to measure the tSZ signal from ≥10 11 M ⊙ and ≥1 Gyr galaxies at z = 0.5–1.0 (low-z) and z = 1.0–1.5 (high-z). Using the large-scale cosmological hydrodynamical simulations Horizon-AGN and Horizon-NoAGN, which include and omit AGN feedback, we extract simulated tSZ measurements around galaxies equivalent to the observational work. We find that the Horizon-AGN results only differ from the SPT measurements at levels of 0.4σ (low-z) and 0.6σ (high-z), but differ from the ACT measurements by 3.4σ (low-z) and 2.3σ (high-z). The Horizon-noAGN results provide a slightly better fit to the SPT measurements by differing by 0.2σ (low-z) and 0.4σ (high-z), but are a significantly better match to the ACT measurements by differing by only 0.5σ (low-z) and 1.4σ (high-z). Finally, we conclude that, while the lower-mass ($\lesssim$5 × 10 11 M ⊙ ) SPT results allow for the presence AGN feedback energy, the higher-mass ($\gtrsim$ 5 × 10 11 M ⊙ ) ACT results show significantly less energy than predicted in the simulation including AGN feedback, while more closely matching the simulation without AGN feedback, indicating that AGN feedback may be milder than often predicted in simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Exploring Fundamentally Three-dimensional Phenomena in High-fidelity Simulations of Core-collapse Supernovae

The details of the physical mechanism that drives core-collapse supernovae (CCSNe) remain uncertain. While there is an emerging consensus on the qualitative outcome of detailed CCSN mechanism simulations in 2D, only recently have high-fidelity 3D simulations become possible. In this work, we present the results of an extensive set of 3D CCSN simulations using high-fidelity multidimensional neutrino transport, high-resolution hydrodynamics, and approximate general relativistic gravity. We employ a state-of-the-art 20 M ⊙ progenitor generated using Modules for Experiments in Stellar Astrophysics, and the SFHo equation of state. While none of our 3D CCSN simulations explode within ~500 ms after core bounce, we find that the presence of large-scale aspherical motion in the Si and O shells aid shock expansion and bring the models closer to the threshold of explosion. We also find some dependence on resolution and geometry (octant versus full 4π). As has been noted in other recent works, we find that the post-shock turbulence plays an important role in determining the overall dynamical evolution of our simulations. We find a strong standing accretion shock instability (SASI) that develops at late times. The SASI produces transient shock expansions, but these do not result in any explosions. We also report that for a subset of our simulations, we find conclusive evidence for the lepton-number emission self-sustained asymmetry, which until now has not been confirmed by independent simulation codes. Finally, both the progenitor asphericities and the SASI-induced transient shock expansion phases generate transient gravitational waves and neutrino signal modulations via perturbations of the protoneutron star by turbulent motions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Simulating Turbulence-aided Neutrino-driven Core-collapse Supernova Explosions in One Dimension

The core-collapse supernova (CCSN) mechanism is fundamentally 3D, with instabilities, convection, and turbulence playing crucial roles in aiding neutrino-driven explosions. Simulations of CCNSe including accurate treatments of neutrino transport and sufficient resolution to capture key instabilities remain among the most expensive numerical simulations in astrophysics, prohibiting large parameter studies in 2D and 3D. Studies spanning a large swath of the incredibly varied initial conditions of CCSNe are possible in 1D, though such simulations must be artificially driven to explode. We present a new method for including the most important effects of convection and turbulence in 1D simulations of neutrino-driven CCSNe, called Supernova Turbulence In Reduced-dimensionality, or STIR. Our new approach includes crucial terms resulting from the turbulent and convective motions of the flow. We estimate the strength of convection and turbulence using a modified mixinglength theory approach, introducing a few free parameters to the model that are fit to the results of 3D simulations. For sufficiently large values of the mixing-length parameter, turbulence-aided neutrino-driven explosions are obtained. We compare the results of STIR to high-fidelity 3D simulations and perform a parameter study of CCSN explosion using 200 solar-metallicity progenitor models from 9 to 120 M ⊙ . We find that STIR is a better predictor of which models will explode in multidimensional simulations than other methods of driving explosions in 1D. We also present a preliminary investigation of predicted observable characteristics of the CCSN population from STIR, such as the distributions of explosion energies and remnant masses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Understanding Type Ia Supernova Distance Biases by Simulating Spectral Variations

In the next decade, transient searches from the Vera C. Rubin Observatory and the Nancy Grace Roman Space Telescope will increase the sample of known Type Ia supernovae (SNe Ia) from ~10 3 to 10 5 . With this reduction of statistical uncertainties on cosmological measurements, new methods are needed to reduce systematic uncertainties. Here, characterizing the underlying spectroscopic evolution of SN Ia remains a major systematic uncertainty in current cosmological analyses, motivating a new simulation tool for the next era of SN Ia cosmology: Build Your Own Spectral Energy Distribution (byosed). byosed is used within the SNANA framework to simulate light curves by applying spectral variations to model SEDs, enabling flexible testing of possible systematic shifts in SN Ia distance measurements. We test the framework by comparing a nominal Roman SN Ia survey simulation using a baseline SED model to simulations using SEDs perturbed with byosed, and investigating the impact of ignoring specific SED features in the analysis. These features include semiempirical models of two possible, predicted relationships: between SN ejecta velocity and light-curve observables, and a redshift-dependent relationship between SN Hubble residuals and host-galaxy mass. We analyze each byosed simulation using the SALT2 and BEAMS with Bias Corrections framework, and estimate changes in the measured value of the dark-energy equation-of-state parameter, w. We find a difference of Δw = –0.023 for SN velocity and Δw = 0.021 for redshift-evolving host mass when compared to simulations without these features. By using byosed for SN Ia cosmology simulations, future analyses (e.g., the Rubin and Roman SN Ia samples) will have greater flexibility to constrain or reduce such SN Ia modeling uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A New Framework for Interstellar Medium Emission Line Models: Connecting Multiscale Simulations across Cosmological Volumes

The James Webb Space Telescope (JWST) and Atacama Large Millimeter/submillimeter Array have detected emission lines from the ionized interstellar medium (ISM) in some of the first galaxies at z ≳ 6. These measurements present an opportunity to better understand galaxy assembly histories and may allow important tests of state-of-the-art galaxy formation simulations. It is challenging, however, to model these lines in their proper cosmological context. In order to meet this challenge, we introduce a novel subgrid line emission modeling framework. The framework uses the high-z zoom-in simulation suite from the Feedback in Realistic Environments (FIRE) collaboration. The line emission signals from H II regions within each simulated FIRE galaxy are modeled using the semianalytic HIIL INES code. A machine learning approach is then used to determine the conditional probability distribution for the line luminosity to stellar-mass ratio from the H II regions around each simulated stellar particle. This conditional probability distribution can then be applied to predict the line luminosities around stellar particles in lower-resolution, yet larger volume cosmological simulations. As an example, we apply this approach to the IllustrisTNG simulations at z = 6. The resulting predictions for the [O II ], [O III ], and Balmer line luminosities as a function of star formation rate agree well with current observations. Our predictions differ, however, from related works in the literature, which lack detailed subgrid ISM models. This highlights the importance of our multiscale simulation modeling framework. Finally, we provide forecasts for future line luminosity function measurements from the JWST and quantify the cosmic variance in such surveys.

(ISM:) H II regions↗
DOE OSTI2025

Planar Collisionless Shock Simulations with the Semi-implicit Particle-in-cell Model FLEKS

This study investigates the applicability of the semi-implicit particle-in-cell code FLexible Exascale Kinetic Simulator (FLEKS) to heliospheric shock simulations. We examine one- and two-dimensional local planar shock simulations, initialized using MHD states with upstream conditions representative of plasmas in the hypersonic, β ∼ 1 regime, for both quasi-perpendicular and quasi-parallel configurations. The refined algorithm in FLEKS proves robust, enabling accurate shock simulations with a grid resolution on the order of the electron inertial length d e . Our simulations successfully capture key shock features, including shock structures (foot, ramp, overshoot, and undershoot), upstream and downstream waves (fast magnetosonic, whistler, Alfvén ion-cyclotron, and mirror modes), and non-Maxwellian particle distributions. Crucially, we find that at least two spatial dimensions are critical for accurately reproducing downstream-wave physics in quasi-perpendicular shocks and capturing the complex dynamics of quasi-parallel shocks, including surface rippling, shocklets, short, large-amplitude magnetic structures, magnetic reconnection, and jets. Furthermore, our parameter studies demonstrate the impact of mass ratio and grid resolution on shock physics. This work provides valuable guidance for selecting appropriate physical and numerical parameters for shock simulations using a semi-implicit PIC method, paving the way for incorporating kinetic shock processes into large-scale collisionless plasma simulations with the MHD-AEPIC model.

plasma astrophysics↗
DOE OSTI2023

Particle inertial effects on radar Doppler spectra simulation

Abstract. Radar Doppler spectra observations provide a wealth of information about cloud and precipitation microphysics and dynamics. The interpretation of these measurements depends on our ability to simulate these observations accurately using a forward model. The effect of small-scale turbulence on the radar Doppler spectra shape has been traditionally treated by implementing the convolution process on the hydrometeor reflectivity spectrum and environmental turbulence. This approach assumes that all the particles in the radar sampling volume respond the same to turbulent-scale velocity fluctuations and neglects the particle inertial effect. Here, we investigate the inertial effects of liquid-phase particles on the forward modeled radar Doppler spectra. A physics-based simulation (PBS) is developed to demonstrate that big droplets, with large inertia, are unable to follow the rapid change of the velocity field in a turbulent environment. These findings are incorporated into a new radar Doppler spectra simulator. Comparison between the traditional and newly formulated radar Doppler spectra simulators indicates that the conventional simulator leads to an unrealistic broadening of the spectrum, especially in a strong turbulent environment. This study provides clear evidence to illustrate the droplet inertial effect on radar Doppler spectrum and develops a physics-based simulator framework to accurately emulate the Doppler spectrum for a given droplet size distribution (DSD) in a turbulence field. The proposed simulator has various potential applications for the cloud and precipitation studies, and it provides a valuable tool to decode the cloud microphysical and dynamical properties from Doppler radar observation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Understanding changes in cloud simulations from E3SM version 1 to version 2

Abstract. This study documents clouds simulated by the Energy Exascale Earth System Model (E3SM) version 2 (E3SMv2) and attempts to understand what causes the model behavior change in clouds relative to E3SMv1. This is done by analyzing the last 30-year (1985–2014) data from the 165-year historical simulations using E3SMv1 and v2 and four sensitivity tests to isolate the impact of changes in model parameter choices in its turbulence, shallow convection, and cloud macrophysics parameterization (Cloud Layers Unified By Binormals, CLUBB); microphysical parameterization (MG2); and deep-convection scheme (ZM), as well as model physics changes in convective triggering. It is shown that E3SMv2 significantly improves the simulation of subtropical coastal stratocumulus clouds and clouds with optical depth larger than 3.6 over the stratocumulus-to-cumulus transition regimes, where the shortwave cloud radiative effect (SWCRE) is also improved, and the Southern Ocean (SO) while seeing an overall slight degradation in low clouds over other tropical and subtropical oceans. The better performance in E3SMv1 over those regions is partially due to error compensation between its simulated optically thin and intermediate low clouds for which E3SMv2 actually improves simulation of optically intermediate low clouds. Sensitivity tests indicate that the changes in low clouds are primarily due to the tuning done in CLUBB. The impact of the ZM tuning is mainly on optically intermediate and thick high clouds, contributing to an improved SWCRE and longwave cloud radiative effect (LWCRE). The impact of the MG2 tuning and the new convective trigger is primarily on the high latitudes and the SO. They have a relatively smaller impact on clouds than CLUBB tuning and ZM tuning do. This study offers additional insights into clouds simulated in E3SMv2 by utilizing multiple data sets and the Cloud Feedback Model Intercomparison Project (CFMIP) Observation Simulator Package (COSP) diagnostic tool as well as sensitivity tests. The improved understanding will benefit future E3SM developments.

58 GEOSCIENCES↗