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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Particle-in-cell simulations of burning inertial confinement fusion capsule implosions

Anomalies observed in the neutron spectral shift of high-yield shots at the National Ignition Facility (NIF) suggest the presence of suprathermal ions [E. P. Hartouni et al., Nat. Phys. 19, 72 (2023)], implying that kinetic effects play a significant role in burning inertial confinement fusion (ICF) plasmas. Furthermore, recent measurements of reaction-in-flight (RIF) neutrons offer a direct probe of the stopping power in the burning fuel region of high-energy alpha particles and up-scattered fuel ions. We have developed the particle-in-cell code PICNIC, an exactly energy-conserving particle-in-cell Monte-Carlo collision (PIC-MCC) code to simulate the burn stage in ICF. We present results from 1D spherical simulations of NIF shot N210808, which was the first to exceed the Lawson criterion for laser fusion. We find that the suprathermal ions generated by large-angle Rutherford and nuclear elastic scattering (NES) with fusion alphas produce an alpha knock-on neutron (AKN) signal consistent with the extent and relative yield of the AKN spectrum identified in ignition experiments at the NIF. Furthermore, we also find that the inclusion of large-angle scattering physics does not explain the anomalously large spectral shift observed in the experiment.

High-energy-density plasmas↗
DOE OSTI2023

A coded aperture with sub-mean-free-path thickness for implosion geometry imaging on ICF and IFE experiments

Inertial confinement fusion and inertial fusion energy experiments diagnose the geometry of the fusion region through imaging of the neutrons released through fusion reactions. Pinhole arrays typically used for such imaging require thick substrates to obtain high contrast along with a small pinhole diameter to obtain high resolution capability, resulting in pinholes that have large aspect ratios. This leads to expensive pinhole arrays that have small solid angles and are difficult to align. Here, we propose a coded aperture with scatter and partial attenuation (CASPA) for fusion neutron imaging that relaxes the thick substrate requirement for good image contrast. These coded apertures are expected to scale to larger solid angles and are easier to align without sacrificing imaging resolution or throughput. We use Monte Carlo simulations (Geant4) to explore a coded aperture design to measure neutron implosion asymmetries on fusion experiments at the National Ignition Facility (NIF) and discuss the viability of this technique, matching the current nominal resolution of 10 µm. The results show that a 10 mm thick tungsten CASPA can image NIF implosions with neutron yields above 10 14 with quality comparable to unprocessed data from a current NIF neutron imaging aperture. Furthermore, this CASPA substrate is 20 times thinner than the current aperture arrays for fusion neutron imaging and less than one mean free-path of 14.1 MeV neutrons through the substrate. Since the resolution, solid angle, and throughput are decoupled in coded aperture imaging, the resolution and solid angle achievable with future designs will be limited primarily by manufacturing capability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Uncertainties in the production of iron-group nuclides in core-collapse supernovae from Monte Carlo variations of reaction rates

Core-collapse supernovae, occurring at the end of massive star evolution, produce heavy elements, including those in the iron peak. Although the explosion mechanism is not yet fully understood, theoretical models can reproduce optical observations and observed elemental abundances. However, many nuclear reaction rates involved in explosive nucleosynthesis have large uncertainties, impacting the reliability of abundance predictions. To address this, we have previously developed a Monte Carlo-based nucleosynthesis code that accounts for reaction rate uncertainties and has been applied to nucleosynthesis processes beyond iron. Our framework is also well suited for studying explosive nucleosynthesis in supernovae. In this paper, we investigate 1D explosion models using the ‘PUSH method’ , focusing on progenitors with varying metallicities and initial masses around $M_{\rm ZAMS} = 16\, {\rm M}_{\odot }$. Detailed post-process nucleosynthesis calculations and Monte Carlo analyses are used to explore the effects of reaction rate uncertainties and to identify key reaction rates in explosive nucleosynthesis. We find that many reactions have little impact on the production of iron-group nuclei, as these elements are primarily synthesized in the nuclear statistical equilibrium. However, we identify a few ‘key reactions’ that significantly influence the production of radioactive nuclei, which may affect astrophysical observables. In particular, for the production of ${}^{44}{\rm Ti}$, we confirm that several traditionally studied nuclear reactions have a strong impact. However, determining a single reaction rate is insufficient to draw a definitive conclusion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Improved Cross Section Generation Capability of Griffin in FY22

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of deterministic steady-state transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication as well as transient solvers for spatial dynamics with the improved quasi-static method. Griffin uses cross section data in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. In recent years, the MC 2 -3 modules have been added to Griffin for fast reactor cross section generation, and the self-shielding application programming interface (SSAPI) was implemented in the ISOXML module for thermal reactor cross section generation. The on-the-fly slowing down method and double-heterogeneity treatment have been implemented to SSAPI and verified against particulate fuel-bearing graphite-moderated thermal reactor problems with high accuracy. This year, work has been focused on improving the cross section generation capability of ISOXML and streamlining the cross section generation procedures. In addition, the form function data were added to ISOXML in order to support the pin power reconstruction capability that was newly implemented in Griffin in this fiscal year. To facilitate the cross section generation using MC 2 -3 and SSAPI in Griffin, the cross section generation workflows have been set up for both fast and thermal spectrum reactors. The MOOSE action system tool was devised for fast spectrum problems, and the MOOSE stochastic tool was adopted to the branch calculation procedure for thermal spectrum problems. Meanwhile, to ensure the accuracy of group-constants, the thermal up-scattering kernel calculator accounting for resonance scattering was implemented in ISOXML, demonstrating the accurate computation of a Doppler-broadened scattering kernel of any Legendre order within a reasonable timescale. Other aspects of ISOXML, such as deletion solver and data, documentation, ISOXML file management, and the interface for Mixture, were improved as well.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Investigation of Delayed Neutron Sensitivities for Several ICSBEP Benchmarks using MCNP

The effective delayed neutron (β$_{eff}$) is a very important parameter for reactor and criticality applications. This parameter is equal to the difference in reactivity between delayed critical ($k_{eff}$ = 1, which requires both prompt and delayed neutrons to achieve criticality) and prompt critical ($k_p$ = 1, which requires only prompt neutrons to achieve criticality). This is often referred to as the delayed critical "window" (the region of criticality between delayed and prompt critical). β$_{eff}$ is a reactor kinetics parameters and depends on the nuclides in the system that undergo fission as well as the spectral characteristics of the system. Measurements of β$_{eff}$ have been performed for many criticality experiments. The EUCLID (Experiments Underpinned by Computational Learning for Improvements in nuclear Data) project at Los Alamos National Laboratory (LANL) aims to constrain nuclear data by using a suite of measurement types beyond $k_{eff}$. Our team has recently investigated the use of pulsed spheres for nuclear data validation. Several other measurement methods are also of interest, including β$_{eff}$ (investigated here) and reactivity coefficients (investigated in a separate work at this same meeting). One focus of our work is to determine if other methods are complimentary to the critical experiments already utilized for nuclear data validation. This is important because if a method has similar sensitivities then it will not be particularly useful for nuclear data validation as it will provide the same information as the critical experiments already being used. Here "similar" could refer to several characteristics, one being the shape of a sensitivity profile over energy. In the future, these methods will be utilized (with both existing and new experiments) in machine learning algorithms for nuclear validation, similar to what is currently done for criticality experiments. In order to use a measurement type for nuclear validation, it is necessary to obtain cross-section sensitivities for that parameter. This work looks at one approach to estimate β$_{eff}$ sensitivities by utilizing $k_{eff}$ sensitivities within Monte Carlo N-Particle ® Code Version 6.2. This is applied to several criticality benchmarks. Results are compared and the benefits and limitations of this approach are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Kinetic Monte Carlo simulations of structural evolution during anneal of additively manufactured materials

Our experiments indicated that upon a post-processing anneal, an additively manufactured 316L stainless steel exhibits cubic grains rather than the conventional equiaxed grains. In this work, we have used kinetic Monte Carlo simulations to explore the origin of these cubic grains. First, we implemented a new kinetic Monte Carlo model in parallel code SPPARKS to simulate grain growth and recrystallization under a residual energy distribution. Our model incorporates physical properties and real-time, as opposed to generic properties and relative time. We further validated that our SPPARKS simulations reproduced the expected kinetic behavior of single-grain evolution. We then used the validated approach to simulate the anneal of an additively manufactured material under the same conditions used in our experiments. We found that the cubic grains can origin from a periodically varying residual energy that may be present in additively manufactured materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

PICSAR-QED: a Monte Carlo module to simulate strong-field quantum electrodynamics in particle-in-cell codes for exascale architectures

Abstract Physical scenarios where the electromagnetic fields are so strong that quantum electrodynamics (QED) plays a substantial role are one of the frontiers of contemporary plasma physics research. Investigating those scenarios requires state-of-the-art particle-in-cell (PIC) codes able to run on top high-performance computing (HPC) machines and, at the same time, able to simulate strong-field QED processes. This work presents the PICSAR-QED library, an open-source, portable implementation of a Monte Carlo module designed to provide modern PIC codes with the capability to simulate such processes, and optimized for HPC. Detailed tests and benchmarks are carried out to validate the physical models in PICSAR-QED, to study how numerical parameters affect such models, and to demonstrate its capability to run on different architectures (CPUs and GPUs). Its integration with WarpX, a state-of-the-art PIC code designed to deliver scalable performance on upcoming exascale supercomputers, is also discussed and validated against results from the existing literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Evaluation of Attila and MCNP computational methods for dose and exposure estimation

Radiation transport calculations are often used to estimate dose or exposure to components and personnel surrounding a radiation source. The sources for these calculations are decaying radionuclides within various nuclear materials. Historically, dose calculations use MCNP (Monte Carlo N-Particle) transport code as the primary particle transport tool without a secondary computational tool to validate the results from the MCNP simulations [1]. The goal of this study is to make an independent check of the Monte Carlo solution from MCNP6 Version 6.2.1 with the discrete ordinates solution from Attila 10.2.0 Beta 3. As an example problem for this study, water-filled, stainless-steel vessels, modeled with an unstructured mesh (UM) with both MCNP and Attila [2], are exposed to 252Cf and 60Co point sources. This report also includes a discussion of the limitations of unstructured mesh in a MCNP calculation.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Design and validation of a gamma-ray scanning system for measuring irradiated nuclear fuel

We report a prototype gamma-ray scanning system was designed to perform post-irradiation measurements of nuclear fuel at Idaho National Laboratory (INL). The system is composed of a coaxial high-purity germanium (HPGe) detector, a collimator, and mechanical positioning stages that translate the fuel sample across the front of the collimator. This paper documents the design process, modeling and the laboratory characterization performed to validate the system. The modeling of the system was done using the Monte Carlo N-Particle code with vendor-supplied design specifications, dimensional measurements, and x-ray radiographs of the HPGe detector. The characterization included measurements of calibrated radiation sources in different geometries, and calculations for absolute efficiency and dead time. Benchmark measurements were performed scanning an irradiated fuel rodlet containing ten pellets of 4.9% enriched UO2 in zirconium alloy. These results were compared to simulated spectra to further help characterize the detector model. One goal of the system is to determine the number of fissions per gram of UO2 in the fuel; comparison of the results from this prototype system's assay of the irradiated fuel rodlet are in agreement with previously estimated results.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Accelerating detector simulations with Celeritas: Profiling and performance optimizations

Celeritas is a GPU-optimized Monte Carlo (MC) particle transport code designed to meet the growing computational demands of next-generation high energy physics (HEP) experiments. It provides efficient simulation of electromagnetic (EM) physics processes in complex geometries with magnetic fields, detector hit scoring, and seamless integration into Geant4-driven applications to offload EM physics to GPUs. Recent efforts have focused on performance optimizations and expanding profiling capabilities. This paper presents some key advancements, including the integration of the Perfetto system profiling tool for detailed performance analysis and the development of track-sorting methods to improve computational efficiency.

Lund, Amanda [Argonne National Laboratory (ANL)]↗
DOE OSTI2024

lanl/jaybenne

Monte Carlo thermal radiation transport code

Ryan, Ben↗
DOE OSTI2023

Fully Implicit Conjugate Heat Transfer Analysis of the ARC-Class Vacuum Vessel

The coupled simulation of fusion reactor blankets including neutronics, thermal-hydraulics and thermo-mechanics is expected to speed up the design cycle of fusion reactor design concepts. In this work we demonstrate tight implicit coupling of conjugate heat transfer using the open-source Computational Fluid Dynamics software OpenFOAM for thermo-fluid mechanics and Diablo for thermo-solid mechanics. The heat transfer analysis is augmented by volumetric energy deposition from neutronic calculations using the Monte Carlo N-particle code on both solid and fluid parts of the vacuum vessel. An additional heat flux is imposed on the first wall estimated from the design power of the reactor. The tight coupling is realized through the open-source coupling library, preCICE, and tested on the vacuum vessel of the affordable, robust, compact reactor design by Commonwealth Fusion Systems. The features of the coupling and the influence of different coupling parameters such as coupling schemes, acceleration techniques and convergence criterion are discussed. The coupled simulation results are compared to a thermal-hydraulics simulation which includes only the fluid domains (the liquid immersion molten salt blanket and cooling channel) to demonstrate usefulness of a coupled simulation. Further analysis is performed to identify regions of hot spots for subsequent design improvement. This introduces the outline for integrating conjugate electromagnetics and fluid/solid mechanics (e.g., allow for deformation of the cooling channel walls) with our present approach for future analysis.

Sircar, Arpan↗
DOE OSTI2021

Sensitivity-based Similarity Metrics for New Experiment Design Optimization

The nuclear data used in advanced reactor simulations requires validation. Data from nuclear criticality experiments can provide this validation. New nuclear criticality experiment design requires extensive knowledge and expert judgement such that the experimental design parameters are selected in such a way to keep the experiment subcritical. To aide in this experimental design process, professionals can utilize sensitivity and uncertainty analysis. Sensitivity and uncertainty analysis relies on matching new application experiments with currently existing benchmark experiments. Currently, there is functionality in the Whisper 1.1 software package to calculate a similarity metric based on neutron multiplication factor sensitivity coefficients between a new application designed by the user and existing International Criticality Safety Benchmark Experiment Project (ICSBEP) benchmarks. The Whisper 1.1 software package is included in Monte Carlo N-Particle ® Code Version 6.21 (MCNP ® 6.2). This work is geared toward expanding this capability to new similarity metrics based on beta-effective sensitivity coefficients and reactivity coefficient sensitivity coefficients. While the investigation of these sensitivity coefficients is presented in detail in separate works at this same conference, this work will be primarily focused on studying the similarity metrics in more detail. These similarity metrics will then be incorporated into the optimization algorithms used for experiment design in EUCLID (Experiments Underpinned by Computational Learning for Improvements in nuclear Data), which is a Los Alamos National Laboratory (LANL) project designed to constrain nuclear data of interest, such that adjustments can be made to possible inaccuracies. A more detailed optimization can be subsequently performed by breaking down these similarity metrics by isotope, reaction, and energy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Implementation of the Windowed Multipole Method in Shift

The windowed multipole (WMP) method has been implemented in the Shift Monte Carlo (MC) radiation transport code with support for both CPU and GPU execution. With this method, small WMP data libraries (~100 MB) can be used to accurately Doppler broaden cross sections to arbitrary temperatures “on the fly” during an MC simulation. This approach yields significant memory savings relative to traditional methods, making it ideal for high-fidelity analysis such as coupled multiphysics simulations. This document provides the exact forms of the WMP equations used by Shift, as well as a detailed description of the structure of WMP HDF5 data files provided by the Massachusetts Institute of Technology (MIT). The Shift implementation has been validated against the OpenMC radiation transport code, with excellent agreement demonstrated for 70 nuclides across an operative range of temperatures. CPU and GPU performance testing using a small module reactor (SMR) problem demonstrated that this method decreases the neutron tracking rate by a factor of ~2 on the Summitdev machine. A new set of WMP data being developed in-house will employ novel methods to improve tracking rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗