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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Comparative study of crystallization kinetics and phase segregation of triple cation and methylammonium lead iodide perovskites on moisture probing using synchrotron X-ray based radiation

3D mixed perovskites have achieved substantial success in boosting solar cell efficiency, but the complicated perovskite crystal formation pathway remains mysterious. Here we present detailed crystallization kinetics of mixed perovskites FA 0.83 MA 0.17 Pb(I 0.83 Br 0.17 ) 3 , where FA is formamidinium and MA is methylammonium, with the addition of Cs + to form a triple cation perovskite (3-CAT), in a comparison with the perovskite building block MAPbI 3 (MAPI) via static grazing-incidence wide-angle X-ray scattering (GIWAXS) and micro-diffraction measurements. Spin-coated films produced α-perovskite peaks with no PbI 2 or δ-intermediate phases, which was a promising result for the 3-CAT perovskite from micro-diffraction measurements. However, the 3-CAT did not remain stable on probing with varied relative humidity (RH) conditions as segregation back to the δ-intermediate and PbI 2 phase after 10 s of exposure to an RH value of 11% was found to occur from the GIWAXS results. When RH levels were elevated to over 100%, segregation peaks of PbI 2 and δ-intermediate (2H, 4H and 6H) became conspicuous as the α-phase intensity diminished, unlike for MAPI that remains relatively stable. The possible cause of this is hydrophilic bonds that form between the 3-CAT crystals and the small annealing window of the best composition perovskite (5% Cs + ) film.

Shatsala, Miller (ORCID:0009000927230192)↗
DOE OSTI2024

Light Transfers Through a Koch Shape Cloud

Abstract Modeling radiative transfer in a 3D cloudy atmosphere is critical to climate projections. A recently developed fast 3D radiation parameterization scheme gains some success in quantifying horizontal radiative transfer through cloud sides using cloud area fraction. Based on 3D Monte Carlo simulations of radiative transfer through an idealized single‐layer cloud with Koch‐shaped fractal geometry edges, here we show that radiative energy transport through cloud sides correlates more significantly with cloud area fraction than with cloud perimeter length. The results exemplify the importance of accounting for the horizontal radiative energy exchanges between cloud‐free and cloudy regions with cloud area fraction. Results from additional sensitivity simulations show that increased cloud vertical extent often enhances cloud‐side sunlight leak more significantly than cloud‐side sunlight interception. At low sun elevations, cloud‐side sunlight interception is enhanced more than cloud‐side sunlight leak does with the increase of cloud mass.

58 GEOSCIENCES↗
DOE OSTI2026

Data for Clumping Index Estimation With 30°-tilted Cameras in Row Crops: Evaluation of Methods and Segment Size Effects

The clumping index (CI) quantifies the spatial distribution of foliage elements and is essential for accurately estimating the plant area index (PAI), canopy radiative transfer, and photosynthesis. Traditionally, the finite-length averaging method (LX), the gap size distribution method (CC), and a combined approach of CC and LX (CLX) have been applied to instruments like TRAC and digital hemispherical photography to estimate CI. However, a comprehensive evaluation of these methods in row crops remains limited, especially regarding the influence of segment size on CI. Meanwhile, digital cameras offer a cost-effective and user-friendly solution for canopy measurements in row crops, yet their application in this context remains underexplored. In this study, we employed a new approach using a 30°-tilted digital camera to estimate CI in corn and soybean fields, applying the LX, CC, and CLX methods. We systematically assessed the performance of these three methods by combining field measurements in real-world fields with simulations using the LESS 3D radiative transfer model. Our results showed that CLX applied to the whole image and 45° segment offered accurate estimation of CI (bias within ±0.1, RMSE < 0.2) and PAI (bias within ±0.4, RMSE < 1) in real-world fields and LESS simulations. The accuracy of the LX method was highly sensitive to segment size, with the best performance observed at the 15° segment (PAI bias within ±0.4). In contrast, the CC method remained stable across different segment sizes, and its performance was generally comparable to that of LX, except at the 15° segment. Across view zenith angles, CI derived from CC generally showed a continuous increase, while those from LX and CLX followed a rising trend at small zenith angles but began to decline at 68°, likely due to an increasing proportion of no-gap segments. Seasonally, LX tended to show decreasing CI during early growth stages but increased as the canopy matured, whereas CC and CLX showed gradually increasing CI before plateauing at peak PAI. The 30°-tilted camera effectively captured CI variations across different angles and growth stages, making it a practical and robust instrument for row crop canopy structure analysis. Applying these CI methods to digital cameras offers a low-cost and accessible CI estimation alternative, improving canopy structure monitoring accuracy in row crops.

Modeling↗
DOE OSTI2025

Emulation of radiation transport in 3D stochastic media using 1D planar Monte Carlo stochastic media radiation transport algorithms

A subset of stochastic media radiation transport problems involves those in which radiation is incident on a thin slab of stochastic material. Particle tracking in 3D for such problems is expensive, and 1D planar models lack accuracy because they only allow the material to change in one dimension. Therefore, we propose dimensional emulation, which through a slight modification allows existing 1D planar geometry stochastic media radiation transport models to reproduce results from the equivalent 3D models by allowing the material to change in all three dimensions, reproducing the fidelity of the 3D model for the low computational cost of the 1D planar model. In this work, we apply dimensional emulation to three Monte Carlo stochastic media radiation transport models: Chord Length Sampling (CLS), the Local Realization Preserving method (LRP), and a variant of Conditional Point Sampling (CoPS). For a common Markovian benchmark set, the 3D emulation variants of these algorithms are numerically verified to reproduce the results of the 3D variants within statistics while running 1.3 to 2 times faster in the implementation within Sandia National Laboratories open-source research code PlaybookMC. The 3D emulation variants are also shown to yield a 72%–92% reduction in error for the thin slab problems in comparison to the 1D benchmark. As a result, the 3D emulation variant of CLS and CoPS-1 are shown to reproduce 3D CLS results that were used to approximate results for a 3D spherical inclusion geometry benchmark set.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Radiation-induced bowing of SiC/SiC composites under neutron flux gradients—integral experimental data for model validation

Here, the radiation-induced swelling of SiC and its composites, including strong dependencies on temperature and dose, can drive significant lateral bowing in the presence of temperature and/or dose gradients. In recent years, simulations have been performed to assess the extent of bowing in SiC composite light-water reactor (LWR) fuel cladding and boiling water reactor (BWR) channel boxes. However, to date, no integral experimental data exist to validate these models. This work provides the first experimental bowing evaluation of three ∼380 mm long SiC composite specimens irradiated under varying neutron dose gradients (∼50°C–60°C, 0.03–0.06 dpa): two tubes (∼9.8 mm diameter) and a miniature BWR channel box (∼30 mm square). The measured radiation-induced length swelling (∼0.3%–0.7% linear) was consistently 10%–21% higher than values obtained from 3D finite element structural analyses with inputs from 3D radiation transport calculations. This discrepancy could be at least partially explained by differences in dose rate (∼10 -8 dpa/s) compared to the literature data (∼10-6 dpa/s) used to establish the dose-to-swelling correlations in the model. Nevertheless, the modeled bowing magnitudes (<2 mm) obtained from finite element analyses and simple analytical equations were within the bounds of the experimental measurements for all specimens. With improved confidence in the ability to predict the structural response and measure the macroscopic deformations, future experiments will target transient bowing under neutron flux gradients at representative LWR temperatures and assess whether grid spacers can mitigate the tens of millimeters of bowing that would otherwise be expected in ∼4 m long LWR components.

bowing↗
DOE OSTI2025

Reconnection-driven Flares in M87*: Proton–Synchrotron-powered GeV Emission

Magnetic reconnection in current layers that form intermittently in radiatively inefficient accretion flows onto black holes is a promising mechanism for particle acceleration and high-energy emission. It has been recently proposed that such layers, arising during flux eruption events, can power the rapid TeV flares observed from the core of M87. In this scenario, inverse-Compton scattering of soft radiation from the accretion flow by energetic electron–positron pairs produced near the reconnection layer was suggested as the primary emission mechanism. However, detailed calculations show that radiation from pairs alone cannot account for the GeV emission detected by the Fermi observatory. In this work, we combine analytic estimates with 3D radiative particle-in-cell simulations of pair–proton plasmas to show that the GeV emission can be naturally explained by synchrotron radiation from protons accelerated in the current sheet. Although the exact proton content of the layer is uncertain, our model remains robust across a broad range of proton-to-pair number density ratios. While protons are subdominant in number compared to pairs, our simulations demonstrate that they can be accelerated more efficiently, leading to a self-regulated steady state in which protons dominate the energy budget. Ultimately, proton synchrotron emission accounts for approximately 5%–20% of the total dissipation power. The majority is radiated as MeV photons via pair synchrotron emission, with a smaller fraction emitted as TeV photons through inverse-Compton scattering.

Active galactic nuclei↗
DOE OSTI2025

Clumping index estimation with 30°-tilted cameras in row crops: Evaluation of methods and segment size effects

The clumping index (CI) quantifies the spatial distribution of foliage elements and is essential for accurately estimating the plant area index (PAI), canopy radiative transfer, and photosynthesis. Traditionally, the finite-length averaging method (LX), the gap size distribution method (CC), and a combined approach of CC and LX (CLX) have been applied to instruments like TRAC and digital hemispherical photography to estimate CI. However, a comprehensive evaluation of these methods in row crops remains limited, especially regarding the influence of segment size on CI. Meanwhile, digital cameras offer a cost-effective and user-friendly solution for canopy measurements in row crops, yet their application in this context remains underexplored. In this study, we employed a new approach using a 30°-tilted digital camera to estimate CI in corn and soybean fields, applying the LX, CC, and CLX methods. We systematically assessed the performance of these three methods by combining field measurements in real-world fields with simulations using the LESS 3D radiative transfer model. Our results showed that CLX applied to the whole image and 45° segment offered accurate estimation of CI (bias within ±0.1, RMSE < 0.2) and PAI (bias within ±0.4, RMSE < 1) in real-world fields and LESS simulations. The accuracy of the LX method was highly sensitive to segment size, with the best performance observed at the 15° segment (PAI bias within ±0.4). In contrast, the CC method remained stable across different segment sizes, and its performance was generally comparable to that of LX, except at the 15° segment. Across view zenith angles, CI derived from CC generally showed a continuous increase, while those from LX and CLX followed a rising trend at small zenith angles but began to decline at 68°, likely due to an increasing proportion of no-gap segments. Seasonally, LX tended to show decreasing CI during early growth stages but increased as the canopy matured, whereas CC and CLX showed gradually increasing CI before plateauing at peak PAI. The 30°-tilted camera effectively captured CI variations across different angles and growth stages, making it a practical and robust instrument for row crop canopy structure analysis. Furthermore, applying these CI methods to digital cameras offers a low-cost and accessible CI estimation alternative, improving canopy structure monitoring accuracy in row crops.

30°-tilted camera↗
DOE OSTI2024

Sensor response and radiation damage effects for 3D pixels in the ATLAS IBL Detector

Pixel sensors in 3D technology equip the outer ends of the staves of the Insertable B Layer (IBL), the innermost layer of the ATLAS Pixel Detector, which was installed before the start of LHC Run 2 in 2015. 3D pixel sensors are expected to exhibit more tolerance to radiation damage and are the technology of choice for the innermost layer in the ATLAS tracker upgrade for the HL-LHC programme. While the LHC has delivered an integrated luminosity of ≃ 235 fb -1 since the start of Run 2, the 3D sensors have received a non-ionising energy deposition corresponding to a fluence of ≃ 8.5 × 10 14 1 MeV neutron-equivalent cm -2 averaged over the sensor area. This paper presents results of measurements of the 3D pixel sensors' response during Run 2 and the first two years of Run 3, with predictions of its evolution until the end of Run 3 in 2025. Data are compared with radiation damage simulations, based on detailed maps of the electric field in the Si substrate, at various fluence levels and bias voltage values. These results illustrate the potential of 3D technology for pixel applications in high-radiation

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Three-dimensional reconstruction of inertial confinement fusion hot-spot plasma from x-ray and nuclear diagnostics on OMEGA

Multidimensional effects degrade the neutron yield and the compressed areal density of laser-direct-drive inertial confinement fusion implosions of layered deuterium–tritium cryogenic targets on the OMEGA Laser System with respect to 1D radiation-hydrodynamic simulation predictions. A comprehensive physics-informed 3D reconstruction effort is under way to infer hot-spot and shell conditions at stagnation from four x-ray and seven neutron detectors distributed around the OMEGA target chamber. Neutron diagnostics, providing measurements of the neutron yield, hot-spot flow velocity, and apparent ion-temperature distribution, are used to infer the mode-1 perturbation at stagnation. The x-ray imagers record the shape of the hot-spot plasma to diagnose mode-1 and mode-2 perturbations. A deep-learning convolutional neural network trained on an extensive set of 3D radiation-hydrodynamic simulations is used to interpret the x-ray and nuclear measurements to infer the 3D profiles of the hot-spot plasma conditions and the amount of laser energy coupled to the hot-spot plasma. A 3D simulation database shows that larger mode-1 asymmetries are correlated with higher hot-spot flow velocities and reduced laser-energy coupling and neutron yield. Three-dimensional hot-spot reconstructions from x-ray measurements indicate that higher amounts of residual kinetic energy are correlated with higher measured hot-spot flow velocities, consistent with 3D simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Three-dimensional reconstruction of laser-direct-drive inertial confinement fusion hot-spot plasma from x-ray diagnostics on the OMEGA laser facility (invited)

A deep-learning convolutional neural network (CNN) is used to infer, from x-ray images along multiple lines of sight, the low-mode shape of the hot-spot emission of deuterium–tritium (DT) laser-direct-drive cryogenic implosions on OMEGA. The motivation of this approach is to develop a physics-informed 3-D reconstruction technique that can be performed within minutes to facilitate the use of the results to inform changes to the initial target and laser conditions for the subsequent implosion. The CNN is trained on a 3D radiation-hydrodynamic simulation database to relate 2D x-ray images to 3D emissivity at stagnation. The CNN accounts for the lack of an absolute spatial reference and the different bands of photon energies in the x-ray images. While previous works studied the effect of mode-1 asymmetries on implosion performance using nuclear diagnostics, this work focuses on the effect of mode 2 inferred from x-ray diagnostics on implosion performance. A current analysis of 19 DT cryogenic implosions indicates there is an upper limit of ~20% reduction in the neutron yield caused by an ℓ = 2 amplitude for ℓ 2 /ℓ 0 ≤ 0.32. Here, these conclusions are supported by 2D simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A three-dimensional laser ray-tracing methodology for radiation-hydrodynamics simulations

We report on a methodology for performing laser ray-tracing in three spatial dimensions for radiation-hydrodynamics simulation codes. Our method, which is an extension of that developed in Haines et al., Comput. Fluids 201, 104478 (2020), utilizes an automatically generated separate mesh for the laser ray-tracing from the radiation-hydrodynamics mesh. This enables the laser mesh to be tailored to minimize ray noise with significantly fewer rays than would be required when the ray-tracing is performed on the radiation-hydrodynamics mesh, primarily by allowing the use of high-aspect-ratio cells that are not suitable for hydrodynamics solvers. For a planar target, we show that our method provides a ≈ 100× reduction in computational expense to achieve a fixed level of ray noise relative to ray-tracing directly on the radiation-hydrodynamics mesh. The relatively low ray requirement also enables efficient computation of cross-beam energy transfer. Each cell in the logically cubic laser mesh is a non-convex dodecahedron with triangular sides, and numerical integration of the ray trajectories and inverse bremsstrahlung is performed by mapping each cell to the unit cube. We will describe our methodology in detail as well as its implementation in the xRAGE radiation-hydrodynamics code, discuss performance, and present the results from applying the methodology to test problems with analytic solutions for laser ray-tracing through a quadratic density gradient with an analytic solution as well as for a laser-driven heat front. In 3D radiation-hydrodynamics simulations of laser-driven experiments performed on the National Ignition Facility, laser ray-tracing with our methodology uses less than 1% of total computational time while introducing acceptably low levels of ray noise.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Planet Formation by Gas-assisted Accretion of Small Solids

We compute the accretion efficiency of small solids, with radii 1 cm ≤ R s ≤ 10 m, on planets embedded in gaseous disks. Planets have masses 3 ≤ M p ≤ 20 Earth masses (M ⊕ ) and orbit within 10 au of a solar mass star. Disk thermodynamics is modeled via 3D radiation-hydrodynamics calculations that typically resolve the planetary envelopes. Both icy and rocky solids are considered, explicitly modeling their thermodynamic evolution. The maximum efficiencies of 1 ≤ R s ≤ 100 cm particles are generally ≲10%, whereas 10 m solids tend to accrete efficiently or be segregated beyond the planet’s orbit. A simplified approach is applied to compute the accretion efficiency of small cores, with masses M p ≤ 1 M ⊕ and without envelopes, for which efficiencies are approximately proportional to $M^{2/3}_{p}$. The mass flux of solids, estimated from unperturbed drag-induced drift velocities, provides typical accretion rates dM p /dt ≲ 10 -5 M ⊕ yr -1 . In representative disk models with an initial gas-to-dust mass ratio of 70–100 and total mass of 0.05–0.06 M ⊙ , the solids’ accretion falls below 10 -6 M ⊕ yr -1 after 1–1.5 Myr. The derived accretion rates, as functions of time and planet mass, are applied to formation calculations that compute dust opacity self-consistently with the delivery of solids to the envelope. Assuming dust-to-solid coagulation times of ≈0.3 Myr and disk lifetimes of ≈3.5 Myr, heavy-element inventories in the range 3–7 M ⊕ require that ≈90–150 M ⊕ of solids cross the planet’s orbit. The formation calculations encompass a variety of outcomes, from planets a few times M ⊕ , predominantly composed of heavy elements, to giant planets. The peak luminosities during the epoch of the solids’ accretion range from ≈10 -7 to ≈10 -6 L ⊙ .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

An Integral-based Technique to Accelerate the Monte Carlo Radiative Transfer Computation for Supernovae

We present an integral-based technique (IBT) algorithm to accelerate supernova (SN) radiative transfer calculations. The algorithm utilizes “integral packets,” which are calculated by the path integral of the Monte Carlo (MC) energy packets, to synthesize the observed spectropolarimetric signal at a given viewing direction in a 3D time-dependent radiative transfer program. Compared to the event-based technique (EBT) proposed by M. Bulla et al., our algorithm significantly reduces the computation time and increases the MC signal-to-noise ratio (S/N). Using a 1D spherical symmetric Type Ia SN ejecta model DDC10 and its derived 3D model, the IBT algorithm has successfully passed the verification of spherical symmetry and cross comparison on a 3D SN model with the direct-counting technique and EBT. Notably, with our algorithm implemented in the 3D MC radiative transfer code SEDONA, the computation time is faster than EBT by a factor of 10−30, and the S/N is better by a factor of 1.5−3, with the same number of MC quanta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Validation of 3D MHD simulations of Ne/D 2 mixed shattered pellet injection in JET

Nonlinear 3D magnetohydrodynamic (MHD) modeling of shattered pellet injection (SPI) in JET tokamak plasmas is performed with the JOREK code. The study focuses on the validation of simulation result with respect to experimental observations, addressing in particular figures of merit for the efficiency of the SPI, as a technique to mitigate thermal loads by injecting radiative impurities like neon during the thermal quench (TQ) phase of disruptions. A set of JET pulses with neon/deuterium atomic mixture ratio in the shattered pellet varying from 10% to 100% provides the experimental data to be compared with. Simulations using different models for the ablation of solid fragments and the radiation of neon impurities are considered. Synthetic diagnostics are employed for a direct quantitative comparison with key JET diagnostic systems providing in particular radiation, electron temperature and density, and magnetic measurements. 3D radiation structures from MHD simulations are analyzed to estimate the toroidal asymmetry of radiation, which is difficult to measure in JET due to the presence of only two toroidally displaced multi-channel bolometry systems. JOREK simulations show that, before the TQ, the bulk of the radiation is concentrated in a toroidal region enclosing the radiating fragments that is missed by both multi-channel bolometers, suggesting a possible underestimation of the total radiation by such diagnostic systems in the pre-TQ phase. On the other hand, JOREK predicts that during the TQ the radiation becomes more toroidally symmetric, with positive implications for the heat load to plasma facing components.

JOREK↗
DOE OSTI2024

A RELAP5-3D Model of the Lobo Lead Loop

The goal of our research is to build upon the capability of RELAP5-3D to model molten lead systems. Molten lead has several potential uses in future advanced reactors like the lead fast reactor or fusion reactors that utilize dual-coolant lead lithium blankets. This potential for use in future generations of reactors highlights the necessity to develop molten lead models to ensure that they can accurately predict the thermohydraulic behavior. We have developed a RELAP5-3D model of the Lobo Lead Loop facility, located at the University of New Mexico, to verify the accuracy of RELAP5-3D via comparison to existing computational fluid dynamics results and analytical calculations. It was found that RELAP5-3D accurately calculated radiative heat transfer (within < 1%) when compared to theoretical calculations. In addition, pressure drop calculations done in RELAP5-3D demonstrated reasonable agreement within 20 kPa, mostly within ~7-15%, when compared to the computational fluid dynamics model of the facility developed by the University of New Mexico, and captured the dependence of pressure drop on flow velocity accurately. Finally, a hypothetical loss of flow transient was imposed on the RELAP5-3D model to determine the feasibility of performing a similar experiment with the Lobo Lead Loop. It was found that such an experiment could be possible as the RELAP5-3D model indicated that the temperatures of the fluid would not exceed limiting temperatures of the structure (1658 K) nor the maximum temperature of the electromagnetic pump inlet (823 K). Although there is not experimental data to begin validation, the model will be readily available for future validation studies when the experimental data is generated, especially as the model continues to evolve over time. Furthermore, the results so far demonstrate a promising first step in the verification/validation of the RELAP5-3D model of the Lobo Lead Loop.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

3D hybrid fluid-particle jet simulations and the importance of synchrotron radiative losses

Context. Relativistic jets in active galactic nuclei are known for their exceptional energy output, and imaging the synthetic synchrotron emission of numerical jet simulations is essential for a comparison with observed jet polarization emission. Aims. Through the use of 3D hybrid fluid-particle jet simulations (with the PLUTO code), we overcome some of the commonly made assumptions in relativistic magnetohydrodynamic (RMHD) simulations by using non-thermal particle attributes to account for the resulting synchrotron radiation. Polarized radiative transfer and ray-tracing (via the RADMC-3D code) highlight the differences in total intensity maps when (i) the jet is simulated purely with the RMHD approach, (ii) a jet tracer is considered in the RMHD approach, and (iii) a hybrid fluid-particle approach is used. The resulting emission maps were compared to the example of the radio galaxy Centaurus A. Methods. We applied the Lagrangian particle module implemented in the latest version of the PLUTO code. This new module contains a state-of-the-art algorithm for modeling diffusive shock acceleration and for accounting for radiative losses in RMHD jet simulations. The module implements the physical postulates missing in RMHD jet simulations by accounting for a cooled ambient medium and strengthening the central jet emission. Results. We find a distinction between the innermost structure of the jet and the back-flowing material by mimicking the radio emission of the Seyfert II radio galaxy Centaurus A when considering an edge-brightened jet with an underlying purely toroidal magnetic field. We demonstrate the necessity of synchrotron cooling as well as the improvements gained when directly accounting for non-thermal synchrotron radiation via non-thermal particles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗