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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Coupling Surface Flow with High-performance Subsurface Reactive Flow and Transport Code PFLOTRAN

Water exchange between the surface and subsurface is important for both water resource management and environmental protection. In this paper, we develop coupled surface and subsurface flow simulation capability in a parallel subsurface flow and reactive transport code PFLOTRAN. We sequentially couple the diffusion wave-based surface flow with the subsurface flow governedby the Richards equation in PFLOTRAN. These two flow domains are linked with a boundary condition switching method that ensures continuity of pressure and flux at the surface-subsurface interface. We verify the coupled code against other existing hydrologic models and observation data using a number of numerical experiments. The coupled hydrological model exhibits good performance in strong parallel scaling tests. The new coupled surface and subsurface simulator significantly advance community simulation capability towards improving integrated hydrologic and biogeochemical understanding of complex systems such as watersheds and river corridors. Keywords: Surface flow, Integrated hydrological modeling, Boundary condition switching, Parallel computing

Wu, Runjian↗
DOE OSTI2023

Shutdown dose rate analysis with the Shift Monte Carlo radiation transport code and modular verification workflow

Calculation of the shutdown dose rate is crucial for safe fusion reactor operations. The Rigorous-two-step (R2S) method is a method that requires connected neutron transport, activation, and gamma transport. Shift has integrated variance reduction with a deterministic solver Denovo, supports multiple geometry formats, and is scalable. These features make it an attractive transport solver choice for an R2S workflow. An R2S workflow for the Shift Monte Carlo code is developed and compared to the existing Oak Ridge National Laboratory Shutdown Dose Rate Code Suite (ORCS) workflow. Also, a Python framework for integrating two R2S workflows is developed to mix and match each step in the R2S workflow for improved collaboration and verification experience. In this study, results show that the Shift-Denovo R2S workflow and the ORCS workflow calculate the shutdown dose rate of the ITER Shutdown Dose Rate benchmark problem with an average relative error of 2.285%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

An analysis of fluff formation in metallic fuel via data analyzes from EBR-II experiments and BISON fuel code modeling

During the operation of EBR-II, it was found that a highly porous structure (over 40% area fraction) formed at the top of several fuel columns. Previous work has shown that this structure, designated fluff in this paper, contains a significant fraction of fuel elements (e.g., U and Pu) which could potentially impact neutronics. This work aims in analyzing the formation mechanism of this microstructure so its impact can be incorporated into future metallic fuel modeling codes and algorithms. This paper details a preliminary examination into the formation mechanisms of fluff by performing qualitative and statistical analysis of EBR-II experimental data. Additionally, the operating conditions that have the greatest impact on fluff formation were determined based on this data set. Also, BISON fuel code simulations were used to help postulate potential fluff formation mechanisms. From this analysis it was found that the largest contributors to fluff formation were fuel burnup and composition, with fluff formation exhibiting a roughly linear positive correlation with increasing burnup and a negative correlation with increasing Pu content. It was also found that higher pin operating temperatures decreased fluff formation but only for U-10Zr fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Massively-parallel Lagrangian particle code and applications

Massively-parallel, distributed-memory algorithms for the Lagrangian particle hydrodynamic method (Samulyak et al., 2018) have been developed, verified, and implemented. The key component of parallel algorithms is a particle management module that includes a parallel construction of octree databases, dynamic adaptation and refinement of octrees, and particle migration between parallel subdomains. The particle management module is based on the p4est (parallel forest of k-trees) library. The massively-parallel Lagrangian particle code has been applied to a variety of fundamental science and applied problems. A summary of Lagrangian particle code applications to the injection of impurities into thermonuclear fusion devices and to the simulation of supersonic hydrogen jets in support of laser-plasma wakefield acceleration research has also been presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Initial validation of ALFRED: A Monte Carlo code built on Geant4 for TREAT energy deposition

Predicting the energy deposited in the specimen during an experiment in the Transient Reactor Test (TREAT) Facility is a complex problem due to the nature of the transients occurring in the reactor. In addition, the many particles contributing to energy deposition have different behavior in time and space. ALFRED, a new Geant4 based code, is developed to transport and simulate each particle generated in the core. This code is verified against OpenMC (Open Monte Carlo) on the Godiva benchmark and a simple TREAT model. Next, the energy deposition in TREAT is calculated: 181.05 ± 0.01 MeV for the “instantaneous” energy deposition (which accounts for the energy deposited within 1 s after neutron emission) in fuel and 189.90 ± 0.01 MeV for the total energy deposition in fuel. We discuss these results in this paper with previous calculations and experimental evaluations. This work demonstrates ALFRED’s potential as a high-fidelity tool for computing the spatial and temporal energy deposition in TREAT paving the way for a better understanding of the energy coupling factors in TREAT.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

SHarD: A beam dynamics simulation code for dielectric laser accelerators based on spatial harmonic field expansion

In order to demonstrate acceleration of electrons to relativistic scales by an on chip dielectric laser accelerator (DLA), a ponderomotive focusing scheme capable of capturing and transporting electrons through nanometer-scale apertures over extended interaction lengths has been proposed. Here we present a Matlab-based numerical code (SHarD) utilizing a spatial harmonic expansion of the fields within the dielectric structure to simulate the evolution of the beam phase space distribution in this scheme. The code can be used to optimize key-parameters for the accelerator performance such as the final energy, transverse spot size evolution and total number of electrons accelerated through currently fabricated structures. Eventually, the simulation model will be applied to inform the phase mask profile to be added to a pulse front tilt drive laser pulse using a liquid crystal mask in the experimental setup being assembled at UCLA Pegasus Laboratory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Photon detector response function methodology using MCNP and shift hybrid radiation transport code for wide-area contamination assay applications

Here, radiation transport modeling using the Monte Carlo N-Particle (MCNP) radiation transport code and Monte Carlo code, Shift, were employed to model detector responses for a variety of wide-area photon contamination scenarios. In this study, 2" × 2" and 3" × 3" cylindrical NaI(Tl) scintillation detector configurations at source detector-distances of 0.5 cm, 1 cm, 2.54 cm, 10 cm, and 30 cm were modeled. Media of soil, concrete, and steel were evaluated for contamination depths ranging from surface to a depth of an infinite thickness in each medium for photon energies ranging from 20 keV to 3 MeV, which correspond to the energies that current detectors can discern. Monoenergetic photon surface contamination detector responses for each of the media, source–detector distances, and detectors were estimated using MCNP v6.2. Shift was harnessed for improved variance reduction of particle transport in highly attenuating media to obtain average cell fluxes in the two MCNP NaI(Tl) scintillation detector configurations. Average cell flux values in Shift were coupled with detector responses from MCNP to convert average cell flux in a void to energy distribution of pulses in the NaI(Tl) scintillation detector crystal of interest. An optimized detector response function methodology was developed by coupling the MCNP radiation transport method with the Consistent Adjoint Driven Importance Sampling (CADIS) hybrid radiation transport method built into Shift to significantly decrease the runtime of thousands of MCNP pulse height simulations. The methodology may be utilized to quickly and accurately facilitate the assessment of a broad range of wide-area environmental contamination assay and decommissioning cleanup applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

System code evaluation of near-term accident tolerant claddings during pressurized water reactor station blackout accidents

Following the Fukushima Daiichi nuclear accident in 2011, researches on Accident-tolerant fuels (ATFs) are currently of high interest in not only the nuclear industry but also governmental and international organizations. In this work, a quantitative evaluation of the performance of monolithic FeCrAl cladding and Cr-coated Zircaloy cladding has been performed for Pressurized Water Reactor (PWR) Station Blackout (SBO) accidents. A generic PWR model has been built in system thermal-hydraulics code TRACE based on the Surry Nuclear Power Station with counter-current natural circulation modelling capability for hotleg and steam generator U-tube components during the accidents. The base model results are then compared to MELCOR and RELAP simulations to verify the system component implementation in TRACE. Two PWR SBO scenarios were investigated, including: short-term SBO and long-term SBO with early reactor coolant pump (RCP) seal failure. These scenarios are defined to be very similar to the accidents studied in the State-of-the-Art Reactor Consequence Analysis (SOARCA) project. TRACE code is modified to reflect the oxidation kinetics of FeCrAl and Cr-coating. Larson-Miller creep rupture model is also implemented in TARCE using its built-in control systems to simulate the creep rupture of hotlegs. Additionally, the comparison between the TRACE models with and without the counter-current flow modeling resulted in significant difference when comparing ATF cladding to Zircaloy for short term SBO, while it marginal impacted the performance during long term SBO with RCP seal failure. For short term SBO, both ATF cladding underwent hot leg creep rupture ~20 min after Zircaloy cladding. While Zircaloy and Cr-coated cladding had generated significant amount of hydrogen gas (>10 kg) before the creep rupture event, FeCrAl cladding had only generated <0.5 kg of hydrogen gas. For long term SBO with RCP seal failure, significant hydrogen generation and fuel melting was predicted before hot leg creep rupture for the ATF cladding while providing only 10–20 min additional coping time compared to Zircaloy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Sensitivity analysis for characterizing the impact of HNGD model on the prediction of hydrogen redistribution in Zircaloy cladding using BISON code

Hydrogen in zirconium cladding is able to precipitate into zirconium hydrides which impacts cladding integrity. The Hydride Nucleation-Growth-Dissolution (HNGD) model in the BISON code accounts for the precipitation and dissolution kinetics of hydride in Zircaloy material. This paper presents global sensitivity analyses of the HNGD model aiming to enhance our understanding of the hydride precipitation phenomena by quantifying the variance that key parameters have on the prediction of hydrogen behavior under various environmental conditions. Here, model predictions are compared to experimental data obtained under two different conditions: 1) with uniformly precharged specimens subjected to a linear thermal gradient, and 2) specimens precharged with a cathodically applied hydride rim at one end of the sample and subjected to an asymmetric thermal gradient. The Sobol sensitivity analysis identifies the key parameters in the HNGD model for both types of specimens. For linear temperature cases, the heat of transport dominates the accuracy of predictions when no precipitation occurs at the cold end, while Terminal Solid Solubility for Dissolution (TSSD) is the most important parameter when precipitation occurs. A large variation in the predicted hydrogen concentration profiles is found in the range of high TSSD due to the occurrence of precipitation. For asymmetric temperature cases, the solubility coefficient gives the largest impact on the predicted hydrogen distribution, as it determines the amount of solute hydrogen dissolved from the initially applied hydride rim. A large discrepancy in hydrogen distribution between simulations and experiments exists with the asymmetric specimens because BISON simulations fail to predict the precipitation of hydride at the cooler end. Comparative studies using former and updated models verifies the significant impact of the hydride growth mechanism on predicted hydrogen concentration profiles. In particular, when hydride initially exists, changes in TSSD generate a large variation in the predicted amount of precipitation by hydride growth, giving large uncertainty in predicting the hydrogen distribution over the sample length. The outputs characterize the significant impact of the hydride growth mechanism in the HNGD model on predicting hydrogen behavior, and improve the understanding of the precipitation of hydride in Zircaloy cladding within a range of expected environmental conditions. The analyses indicate work is still needed to improve the hydride solvus models in the BISON code to accurately predict experimentally observed hydride concentrations and distributions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

SAM-ML: Integrating data-driven closure with nuclear system code SAM for improved modeling capability

Advanced reactors often involve complicated thermal-fluid (T-F) phenomena. Modeling such phenomena with the traditional one-dimensional (1-D) system code is a challenging task. The System Analysis Module (SAM), a modern nuclear system code, has developed a coarse mesh multi-dimensional (multi-D) flow model to capture the spatial effect of T-F phenomena in advanced reactors. As a coarse mesh solver, constitutive relations are required for SAM's multi-D model for unresolved fine-scale physics, such as turbulence. Here this work presents a novel approach that integrates neural networks as data-driven closure for SAM's multi-D flow model. The data-driven closure is trained with fine-resolution data to ensure its accuracy while maintaining a coarse mesh setup to ensure its efficiency and consistency with SAM. We demonstrate the applicability of this SAM-ML capability in an open volume thermal stratification problem, where a neural network model serves as the eddy viscosity closure. A customized interface between the neural network and SAM is developed to ensure flexible and efficient data exchange. The SAM-ML results demonstrate superior performance compared to SAM's built-in zero-equation eddy viscosity closure. The case study shows that although the generalization capability of the data-driven closure still needs to be improved for different transient case or different geometric setup, SAM -ML demonstrates good potential for challenging simulation problems with improved accuracy and computational efficiency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

An integrated coupling model for solving multiscale fluid-fluid coupling problems in SAM code

In this study, an integrated coupling method has been developed for solving multiscale fluid-fluid coupling problems in plant-scale safety analysis models in SAM (System Analysis Module) code. In this method, a higher-fidelity multi-dimensional (3D) flow module is used for reactor components of complex flow features (e.g., reactor core) and a lumped parameter one-dimensional (1D) flow module for plant-scale flow loops (e.g., primary loop pipe network), respectively. In this method, the 3D fluid equation/domain and 1D fluid equation/domain are tightly coupled at the residual level and solved simultaneously using the Newton’s method to overcome the convergence issues typically seen in existing approaches like separate domain approach, where the 3D fluid equation and 1D fluid equation are solved separately. Extensive and successful code verifications and demonstrations have been performed for this newly developed method. This new modeling approach significantly simplify the work flow in developing high-fidelity plant-scale safety analysis model, e.g. for pool-type reactors and pebble-bed reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective

CP-PAW is a combined electronic structure and ab initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach to determine not only the electronic and nuclear ground states of condensed matter but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on the unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.

Blöchl, Peter E [Institute for Theoretical Physic↗
DOE OSTI2026

Non-coding structural variants disrupt FOXG1 transcriptional regulation in early neurodevelopment

The FOXG1 transcription factor is a crucial regulator of embryonic brain development. Pathogenic FOXG1 variants cause FOXG1 syndrome. Although structural variants in the non-coding region downstream of FOXG1 have been reported in 38 individuals with similar characteristics, the regulatory pathomechanisms remain unknown. Here, we identify two non-coding structural variants in individuals with FOXG1 syndrome-like features, allowing us to delineate a ~ 124 kb commonly affected regulatory region. Using epigenomic profiling and in vivo enhancer assays, we characterize and validate regulatory elements within the commonly affected regulatory region and wider FOXG1 TAD. We see strong activation of previously validated forebrain enhancers, and identify an enhancer cluster and progenitor-specific enhancer region that are strongly activated during forebrain-directed neural progenitor cell differentiation, a process in which FOXG1 is an important regulator. Perturbation of these elements results in varying degrees of reduced FOXG1 transcription in forebrain neural progenitor cells and in population shifts within these cells, while removal of the TAD boundary leads to aberrant expression of the neighbouring PRKD1 gene. Our findings characterize enhancer and architectural elements essential for proper FOXG1 transcription during neurodevelopment, therefore improving variant interpretation in this region.

Hamerlinck, Lisa↗
DOE OSTI2021

Code interoperability extends the scope of quantum simulations

The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electron–phonon physics from first principles using the EPW code

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamics in a stellar convective layer and at its boundary: Comparison of five 3D hydrodynamics codes

Our ability to predict the structure and evolution of stars is in part limited by complex, 3D hydrodynamic processes such as convective boundary mixing. Hydrodynamic simulations help us understand the dynamics of stellar convection and convective boundaries. However, the codes used to compute such simulations are usually tested on extremely simple problems and the reliability and reproducibility of their predictions for turbulent flows is unclear. We define a test problem involving turbulent convection in a plane-parallel box, which leads to mass entrainment from, and internal-wave generation in, a stably stratified layer. We compare the outputs from the codes FLASH, MUSIC, PPMSTAR, PROMPI, and SLH, which have been widely employed to study hydrodynamic problems in stellar interiors. The convection is dominated by the largest scales that fit into the simulation box. All time-averaged profiles of velocity components, fluctuation amplitudes, and fluxes of enthalpy and kinetic energy are within ≲3σ of the mean of all simulations on a given grid (128 3 and 256 3 grid cells), where σ describes the statistical variation due to the flow’s time dependence. They also agree well with a 512 3 reference run. The 128 3 and 256 3 simulations agree within 9% and 4%, respectively, on the total mass entrained into the convective layer. The entrainment rate appears to be set by the amount of energy that can be converted to work in our setup and details of the small-scale flows in the boundary layer seem to be largely irrelevant. Our results lend credence to hydrodynamic simulations of flows in stellar interiors. We provide in electronic form all outputs of our simulations as well as all information needed to reproduce or extend our study.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Preliminary Result of Neoclassical Impurity Transport Affected by ICRH with a 4-D Fokker-Planck Code

To understand the role of ion cyclotron resonance heating (ICRH) in mitigating tungsten accumulation, we evaluate the impact of ICRH-induced poloidal asymmetries on neoclassical impurity transport using a newly developed 4-D Fokker–Planck code (FP4D). Unlike conventional approaches that separate RF heating and transport modelling, FP4D solves both fast-ion distribution formation and impurity transport self-consistently without bounce-averaging. Benchmarking against the NEO code confirms the accuracy of the neoclassical physics in FP4D. Using FP4D, we analyze anisotropic and non-Maxwellian minority distributions under ICRH and their effects on the equilibrium potential and tungsten transport. Results show that anisotropy induced poloidal potential variations can reduce inward tungsten flux, depending on the modelling approach. Our findings highlight the importance of resolving the full velocity and poloidal structure of minority species in predicting impurity transport under strong RF heating conditions.

Jeong, Yunho [Hanyang Univ., Seoul (Korea, Republi↗
DOE OSTI2026

Simulations of ICRF Heating for SPARC during First Campaign and Primary Reference-Like Discharge using the Stix Code

High magnetic field tokamaks, like SPARC, rely on ion cyclotron radio frequency heating (ICRF) to reach fusion relevant temperatures. The SPARC tokamak will have 14 ICRF antennas in 7 toroidal locations delivering > 20 MW of power to the plasma. New capabilities with the full wave cold plasma solver, Stix, now allow for resolving the wave-particle resonances using lower order thermal corrections to capture core absorption of Landau damping and ion resonances in devices like SPARC. Favorable comparisons to the TORIC codes give confidence in the single pass absorption of this model to accurately capture the strength of edge interactions of the RF. Using this new dielectric formulation in the Stix code, simulations of the 2D poloidal cross section of SPARC are completed for the first campaign and primary reference-like discharges (PRD-like). A scan of the minority ion concentrations of helium-3 is performed and shows the expected behavior that as the helium-3 decreases the amount of single pass absorption also decreases which is seen in both scenarios. Additionally, both scenarios show only slight differences in single-pass absorption for the range of 3% to 5% helium-3 allowing for more flexibility in experiments. This study also highlights the differences between the first campaign and PRD-like with the first campaign discharges showing much more multi-pass absorption and an effect of confining the wave to a smaller portion of the cross-section due to the fast wave cut-off. This latter result suggests that far-field sheath rectification at the high-field side would be minimal for the first campaign scenario.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗