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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Characterization of sub-picosecond laser-produced fast electrons by modeling angularly resolved bremsstrahlung measurements with 3D hybrid particle-in-cell code

Hard x-rays produced by intense laser-produced fast electrons interacting with solids are a vital source for producing radiographs of high-density objects and implosion cores for inertial confinement fusion. Accurate calculation of hard x-ray sources requires a three-dimensional (3D) simulation geometry that fully models the electron transport dynamics, including electron recirculation and the generation of absolute photon yields. To date, 3D simulations of laser-produced bremsstrahlung photons over tens of picoseconds and code benchmarking have not been performed definitively. In this study, we characterize sub-picosecond laser-produced fast electrons by modeling angularly resolved bremsstrahlung measurements for refluxing and non-refluxing targets using the 3D hybrid particle-in-cell (PIC), Large Scale Plasma code. Bremsstrahlung radiation and escaped electron data were obtained by focusing a 50-TW Leopard laser (15 J, 0.35 ps, 2 × 10 19 W/cm 2 ) on a 100-μm-thick Cu foil and a Cu with a large plastic backing (Cu–CH target). Data for both the Cu and Cu–CH targets were reproduced for simulations with a given set of electron parameters. Comparison of the simulations revealed that the hard x-ray emission from the Cu target was significantly longer in duration than that from the Cu–CH target. Here, the benchmarked hybrid PIC code could prove to be a powerful tool in the design and optimization of time- and angular-dependent bremsstrahlung sources for flash x-ray and gamma-ray radiography.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2008

On the Sensitivity of Atmospheric Ensembles to Cloud Microphysics in Long-Term Cloud-Resolving Model Simulations

Month-long large-scale forcing data from two field campaigns are used to drive a cloud-resolving model (CRM) and produce ensemble simulations of clouds and precipitation. Observational data are then used to evaluate the model results. To improve the model results, a new parameterization of the Bergeron process is proposed that incorporates the number concentration of ice nuclei (IN). Numerical simulations reveal that atmospheric ensembles are sensitive to IN concentration and ice crystal multiplication. Two- (2D) and three-dimensional (3D) simulations are carried out to address the sensitivity of atmospheric ensembles to model dimensionality. It is found that the ensembles with high IN concentration are more sensitive to dimensionality than those with low IN concentration. Both the analytic solutions of linear dry models and the CRM output show that there are more convective cores with stronger updrafts in 3D simulations than in 2D, which explains the differing sensitivity of the ensembles to dimensionality at different IN concentrations.

Zeng, Xiping↗
DOE OSTI2021

General Relativistic Neutrino-driven Turbulence in One-dimensional Core-collapse Supernovae

Abstract Convection and turbulence in core-collapse supernovae (CCSNe) are inherently three-dimensional (3D) in nature. However, 3D simulations of CCSNe are computationally demanding. Thus, it is valuable to modify simulations in spherical symmetry to incorporate 3D effects using some parametric model. In this paper, we report on the formulation and implementation of general relativistic neutrino-driven turbulent convection in the spherically symmetric core-collapse supernova code GR1D . This is based upon the recently proposed method of Simulated Turbulence in Reduced Dimensionality (STIR) in Newtonian simulations from Couch et al. (2020). When the parameters of this model are calibrated to 3D simulations, we find that our general relativistic formulation of STIR requires larger turbulent eddies to achieve a shock evolution similar to the original STIR model. We also find that general relativity may alter the correspondence between progenitor mass and successful versus failed explosions.

Astronomy & Astrophysics↗
DOE OSTI2014

Cutting-edge issues of core-collapse supernova theory

Based on multi-dimensional neutrino-radiation hydrodynamic simulations, we report several cutting-edge issues about the long-veiled explosion mechanism of core-collapse supernovae (CCSNe). In this contribution, we pay particular attention to whether three-dimensional (3D) hydrodynamics and/or general relativity (GR) would or would not help the onset of explosions. By performing 3D simulations with spectral neutrino transport, we show that it is more difficult to obtain an explosion in 3D than in 2D. In addition, our results from the first generation of full general relativistic 3D simulations including approximate neutrino transport indicate that GR can foster the onset of neutrino-driven explosions. Based on our recent parametric studies using a light-bulb scheme, we discuss impacts of nuclear energy deposition behind the supernova shock and stellar rotation on the neutrino-driven mechanism, both of which have yet to be included in the self-consistent 3D supernova models. Finally we give an outlook with a summary of the most urgent tasks to extract the information about the explosion mechanisms from multi-messenger CCSN observables.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Stability and accuracy of 3D neutron transport simulations using the 2D/1D method in MPACT

A consistent “2D/1D” neutron transport method is derived from the 3D Boltzmann transport equation, to calculate fuel-pin-resolved neutron fluxes for realistic full-core Pressurized Water Reactor (PWR) problems. The 2D/1D method employs the Method of Characteristics to discretize the radial variables and a lower order transport solution to discretize the axial variable. This paper describes the theory of the 2D/1D method and its implementation in the MPACT code, which has become the whole-core deterministic neutron transport solver for the Consortium for Advanced Simulations of Light Water Reactors (CASL) core simulator VERA-CS. Several applications have been performed on both leadership-class and industry-class computing clusters. Results are presented for whole-core solutions of the Watts Bar Nuclear Power Station Unit 1 and compared to both continuous-energy Monte Carlo results and plant data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Predictive Model for Particle Residence Time Distributions in Riser Reactors. Part 1: Model Development and Validation

Here in this computational study, we model the mixing of biomass pyrolysis vapor with solid catalyst in circulating riser reactors with a focus on the determination of solid catalyst residence time distributions (RTDs). A comprehensive set of 2D and 3D simulations were conducted for a pilot-scale riser using the Eulerian-Eulerian two-fluid modeling framework with and without sub-grid-scale models for the gas-solids interaction. A validation test case was also simulated and compared to experiments, showing agreement in the pressure gradient and RTD mean and spread. For simulation cases, it was found that for accurate RTD prediction, the Johnson and Jackson partial slip solids boundary condition was required for all models and a sub-grid model is useful so that ultra high resolutions grids that are very computationally intensive are not required. Finally, we discovered a 2/3 scaling relation for the RTD mean and spread when comparing resolved 2D simulations to validated unresolved 3D sub-grid-scale model simulations.

09 BIOMASS FUELS↗
DOE OSTI2018

Three-dimensional model of intracellular and intercellular Ca2+ waves propagation in endothelial cells

Highlights: • Image-based 3D simulation model for intercellular and intracellular Ca{sup 2+} waves. • Metabolic reactions were divided into membrane and cytoplasm domains. • Ca{sup 2+} and IP{sub 3} diffused across the cell and gap junctions. • Ca{sup 2+} waves are propagated from focal stimulated point in numerical simulation. • Ca{sup 2+} wave speed was in agreement with those from cell culture experiments. Intracellular and intercellular Ca{sup 2+} waves play key roles in cellular functions, and focal stimulation triggers Ca{sup 2+} wave propagation from stimulation points to neighboring cells, involving localized metabolism reactions and specific diffusion processes. Among these, inositol 1,4,5-trisphosphate (IP{sub 3}) is produced at membranes and diffuses into the cytoplasm to release Ca{sup 2+} from endoplasmic reticulum (ER). In this study, we developed a three-dimensional (3D) simulation model for intercellular and intracellular Ca{sup 2+} waves in endothelial cells (ECs). 3D model of 2 cells was reconstructed from confocal microscopic images and was connected via gap junctions. Cells have membrane and cytoplasm domains, and metabolic reactions were divided into each domain. Finally, the intracellular and intercellular Ca{sup 2+} wave propagations were induced using microscopic stimulation and were compared between numerical simulations and experiments. The experiments showed that initial sharp increases in intracellular Ca{sup 2+} occurred approximately 0.3 s after application of stimuli. In addition, Ca{sup 2+} wave speeds remained constant in cells, with intracellular and intercellular speeds of approximately 35 and 15 μm/s, respectively. Simulations indicated initial increases in Ca{sup 2+} concentrations at points of stimulation, and these were then propagated across stimulated and neighboring cells. In particular, initial rapid increases in intracellular Ca{sup 2+} were delayed and subsequent intracellular and intercellular Ca{sup 2+} wave speeds were approximately 25 and 12 μm/s, respectively. Simulation results were in agreement with those from cell culture experiments, indicating the utility of our 3D model for investigations of intracellular and intercellular messaging in ECs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer

Aptamers are short, single-stranded DNA or RNA oligonucleotide molecules that function as synthetic analogs of antibodies and bind to a target molecule with high specificity. Aptamer affinity entirely depends on its tertiary structure and charge distribution. Therefore, length and structure optimization are essential for increasing aptamer specificity and affinity. Here, we present a general optimization procedure for finding the most populated atomistic structures of DNA aptamers. Based on the existed aptamer LC-18 for lung adenocarcinoma, a new truncated LC-18 (LC-18t) aptamer LC-18t was developed. A three-dimensional (3D) shape of LC-18t was reported based on small-angle X-ray scattering (SAXS) experiments and molecular modeling by fragment molecular orbital or molecular dynamic methods. Molecular simulations revealed an ensemble of possible aptamer conformations in solution that were in close agreement with measured SAXS data. The aptamer LC-18t had stronger binding to cancerous cells in lung tumor tissues and shared the binding site with the original larger aptamer. The suggested approach reveals 3D shapes of aptamers and helps in designing better affinity probes.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2010

Virtual VMASC: A 3D Game Environment

The advantages of creating interactive 3D simulations that allow viewing, exploring, and interacting with land improvements, such as buildings, in digital form are manifold and range from allowing individuals from anywhere in the world to explore those virtual land improvements online, to training military personnel in dealing with war-time environments, and to making those land improvements available in virtual worlds such as Second Life. While we haven't fully explored the true potential of such simulations, we have identified a requirement within our organization to use simulations like those to replace our front-desk personnel and allow visitors to query, naVigate, and communicate virtually with various entities within the building. We implemented the Virtual VMASC 3D simulation of the Virginia Modeling Analysis and Simulation Center (VMASC) office building to not only meet our front-desk requirement but also to evaluate the effort required in designing such a simulation and, thereby, leverage the experience we gained in future projects of this kind. This paper describes the goals we set for our implementation, the software approach taken, the modeling contribution made, and the technologies used such as XNA Game Studio, .NET framework, Autodesk software packages, and, finally, the applicability of our implementation on a variety of architectures including Xbox 360 and PC. This paper also summarizes the result of our evaluation and the lessons learned from our effort.

Manepalli, Suchitra↗
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↗
DOE OSTI2014

EMAPS: An Efficient Multiscale Approach to Plasma Systems with Non-MHD Scale Effects

Using Discrete-Event Simulation (DES) as a novel paradigm for time integration of large-scale physics-driven systems, we have achieved significant breakthroughs in simulations of multi-dimensional magnetized plasmas where ion kinetic and finite Larmor radius (FLR) and Hall effects play a crucial role. For these purposes we apply a unique asynchronous simulation tool: a parallel, electromagnetic Particle-in-Cell (PIC) code, HYPERS (Hybrid Particle Event-Resolved Simulator), which treats plasma electrons as a charge neutralizing fluid and solves a self-consistent set of non-radiative Maxwell, electron fluid equations and ion particle equations on a structured computational grid. HYPERS enables adaptive local time steps for particles, fluid elements and electromagnetic fields. This ensures robustness (stability) and efficiency (speed) of highly dynamic and nonlinear simulations of compact plasma systems such spheromaks, FRCs, ion beams and edge plasmas. HYPERS is a unique asynchronous code that has been designed to serve as a test bed for developing multi-physics applications not only for laboratory plasma devices but generally across a number of plasma physics fields, including astrophysics, space physics and electronic devices. We have made significant improvements to the HYPERS core: (1) implemented a new asynchronous magnetic field integration scheme that preserves local divB=0 to within round-off errors; (2) Improved staggered-grid discretizations of electric and magnetic fields. These modifications have significantly enhanced the accuracy and robustness of 3D simulations. We have conducted first-ever end-to-end 3D simulations of merging spheromak plasmas. The preliminary results show: (1) tilt-driven relaxation of a freely expanding spheromak to an m=1 Taylor helix configuration and (2) possibility of formation of a tilt-stable field-reversed configuration via merging and magnetic reconnection of two double-sided spheromaks with opposite helicities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

NEUTRAL ATOM PROPERTIES IN THE DIRECTION OF THE IBEX RIBBON

In this paper, we present results from our three-dimensional (3D) simulations of the interaction between the solar wind and local interstellar medium with an emphasis on the phase-space properties of energetic neutral atoms (ENAs) along a sight line that intersects the ribbon of enhanced ENA flux seen by NASA’s Interstellar Boundary EXplorer spacecraft. The majority of these ENAs have velocities directed away from the heliosphere, but it is believed that interactions between heliospheric ENAs and ions outside the heliosphere may result in a population of secondary ENAs that return to the heliosphere and generate the ribbon. While we do not consider the ion dynamics that result in secondary ENAs, our analysis is of key importance to the process since the heliospheric ENAs we consider form the source population for those ions. We present the moments of the hydrogen distribution, along with moments parallel and perpendicular to the local magnetic field for the pick-up ions (PUIs) that these neutrals generate. Finally, we present gyro-averaged velocity distributions relative to the local magnetic field for the PUIs created from our simulated H-atoms, along with analytic fits to these distributions in the secondary ENA source region just beyond the heliopause.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

AN INVESTIGATION OF TIME LAG MAPS USING THREE-DIMENSIONAL SIMULATIONS OF HIGHLY STRATIFIED HEATING

The location and frequency of coronal energy release provide a significant constraint on the coronal heating mechanism. The evolution of the intensity observed in coronal structures found from time lag analysis of Atmospheric Imaging Assembly (AIA) data has been used to argue that heating must occur sporadically. Recently, we have demonstrated that quasi-steady, highly stratified (footpoint) heating can produce results qualitatively consistent with the evolution of observed coronal structures. The goals of this paper are to demonstrate that time lag analysis of 3D simulations of footpoint heating are qualitatively consistent with time lag analysis of observations and to use the 3D simulations to further understand whether time lag analysis is a useful tool in defining the evolution of coronal structures. We find the time lag maps generated from simulated data are consistent with the observed time lag maps. We next investigate several example points. In some cases, the calculated time lag reflects the evolution of a unique loop along the line of sight, though there may be additional evolving structures along the line of sight. We confirm that using the multi-peak AIA channels can produce time lags that are difficult to interpret. We suggest using a different high temperature channel, such as an X-ray channel. Finally, we find that multiple evolving structures along the line of sight can produce time lags that do not represent the physical properties of any structure along the line of sight, although the cross-correlation coefficient of the lightcurves is high. Considering the projected geometry of the loops may reduce some of the line-of-sight confusion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Measurement and Monte Carlo simulation of 3D neutrons distribution in a radiotherapy bunker - 25411

Different methods exist to verify bunkers design for radiation therapy medical facilities; analytical methods based on simplified equations and Monte Carlo methods. One of the main purposes of this work is to present the advantages of using Monte Carlo simulation to verify radiotherapy bunker shielding design. This methodology is more accurate and characterizes not only the fluence and dose three-dimensionally, but also the energy spectrum of particles generated by the Linac. The other main purpose of the work is to analyze the importance of the generated photoneutrons when the Linac emits photon beams of high energy (above 8 MeV), since numerous studies have found that they can expose the patient and clinical staff to non-negligible dose. The main novelty introduced by this work, is the creation of more realistic simulation models to represent the radiotherapy facility by using CAD and meshes technologies. Results obtained using these bunker simulation models have been validated experimentally at the Hospital Universitari i Politecnic La Fe de Valencia facilities using two different neutron detectors; the neutron meter LB 6411 (designed between Berthold and Karlsruhe Research Center) and neutron detector model 42 - 41L (Ludlum, Prescila). Results obtained with Monte Carlo and those measured experimentally fit correctly, validating this analysis methodology. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Reactor physics benchmark of Westinghouse PWR core design suite for high burnup/high enrichment fuel - Part 2: 2D and 3D core simulations

Westinghouse has performed a comprehensive set of code-to-code benchmark comparisons to corroborate application of its state-of-the-art NEXUS-based code suite to high burnup and high enrichment (HB/HE) fueled PWR core design and reload analysis. The benchmark consisted of a progression in complexity from modeling single 2D pin cells, through 2D lattices and finally to whole core 2D and then 3D scenarios. The accompanying paper (Part 1) presented the results for a variety of pin cell and lattices representative of high energy cores and established the ability of the MPACT code to accurately match the predictions of the Monte-Carlo code SERPENT2 such that the former may be used as a surrogate reference code in spatially complex whole core modeling applications where using Monte-Carlo methods is somewhat impractical. This paper focuses on comparisons at the whole core level using a representative high power density 3-loop Westinghouse NSSS core operating for 24 month cycles employing high enriched fuel with use of combined burnable absorbers to hold down excess reactivity. The evolution of the core reactivity and power distribution characteristics throughout the cycle are calculated using the Westinghouse NEXUS-based code suite and compared to the results using MPACT. The results of this whole core benchmark confirm the conclusions that the Westinghouse code suite accurately models HB/HE fuel designs, with very good prediction of core reactivity and power distribution throughout the cycle. The industry can be confident that the NEXUS code system can be deployed to support PWR reload safety and operational analyses for cores featuring HB/HE fuel and 24-month cycle operation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Newton-Krylov method in solving drift-flux two-phase flow problems for both pre-CHF and post-CHF conditions at steady state

Furthermore, this paper presents numerical simulations of two-phase flow heat transfer for both pre-CHF and post-CHF conditions typical in light water nuclear reactors. The conjugate heat transfer problem is modeled with one-dimensional drift-flux two-phase flow model for coolant flow and two-dimensional heat conduction equation in solid walls. Fully implicit time integration schemes were employed, and the resulted non-linear equations were solved with a Newton-Krylov method. For the drift-flux two-phase flow model, the EPRI drift-flux closure correlation is used to model the relative motion between the two phases. Additional closure correlations were adopted from REALP5-3D to determine two-phase flow regime, wall boiling heat and mass transfer, interfacial heat and mass transfer, and two-phase flow frictional pressure drop. Three sets of experiments were used for code validation, including Bartolomei subcooled flow boiling in vertical pipes, FRIGG boiling tests in vertical bundles, and Bennett heated tube tests. RELAP5-3D simulation results were also provided to perform code-to-code benchmark. Overall, numerical results of this work showed good agreements with both experimental data and RELAP5-3D simulation results. Discrepancy between them were also identified in post-CHF region, which suggests necessary further improvement.

42 ENGINEERING↗
DOE OSTI2020

Barriers to carrier transport in multiple quantum well nitride-based c -plane green light emitting diodes

The presence of alloy disorder in III-nitride materials has been demonstrated to play a significant role in device performance through effects such as carrier localization and carrier transport. Relative to blue light emitting diodes (LEDs), these effects become more severe at green wavelengths. Because of the potential fluctuations that arise due to alloy disorder, full three-dimensional (3D) simulations are necessary to accurately relate materials properties to device performance. We demonstrate experimentally and through simulation that increased quantum well (QW) number in c-plane green LEDs contributes to excess driving voltage, and therefore reduced electrical efficiency. Experimentally, we grew an LED series with the number of QWs varying from one to seven and observed a systematic increase in voltage with the addition of each QW. Trends in LED electrical properties obtained from 3D simulations, which account for the effects of random alloy fluctuations, are in agreement with experimental data. Agreement is achieved without the need for adjusting polarization parameters from their known values. Finally, from these results, we propose that the polarization induced barriers at the GaN/InGaN (lower barrier/QW) interfaces and the sequential filling of QWs both contribute significantly to the excess forward voltage in multiple QW c-plane green LEDs.

42 ENGINEERING↗
DOE OSTI2018

Drift turbulence, particle transport, and anomalous dissipation at the reconnecting magnetopause

Here, using fully kinetic 3D simulations, the reconnection dynamics of asymmetric current sheets are examined at the Earth's magnetopause. The plasma parameters are selected to model MMS magnetopause diffusion region crossings with guide fields of 0.1, 0.4, and 1 of the reconnecting magnetosheath field. In each case, strong drift-wave fluctuations are observed in the lower-hybrid frequency range at the steep density gradient across the magnetospheric separatrix. These fluctuations give rise to cross-field electron particle transport. In addition, this turbulent mixing leads to significantly enhanced electron parallel heating in comparison to 2D simulations. We study three different methods of quantifying the anomalous dissipation produced by the drift fluctuations, based on spatial averaging, temporal averaging, and temporal averaging followed by integrating along magnetic field lines. A comparison of different methods reveals complications in identifying and measuring the anomalous dissipation. Nevertheless, the anomalous dissipation from short wavelength drift fluctuations appears weak for each case, and the reconnection rates observed in 3D are nearly the same as in 2D models. Finally, the 3D simulations feature a number of interesting new features that are consistent with recent MMS observations, including cold beams of magnetosheath electrons that penetrate into the hotter magnetospheric inflow, the related observation of decreasing temperature in regions of increasing total density, and an effective turbulent diffusion coefficient that agrees with predictions from quasi-linear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗